#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:15:29 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575067
loop_
_publ_author_name
'Williams, James R.'
'Ward, Michael D.'
_publ_section_title
;
 An investigation into catalysed xanthene-based dye oxidation by a family
 of coordination cages.
;
_journal_issue                   29
_journal_name_full               Nanoscale
_journal_page_first              17285
_journal_page_last               17293
_journal_paper_doi               10.1039/d5nr02293b
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety
'2(C168 H132 N36 Ni4), 0.15(Cl), 1.7(C20 H6 Br4 O5), 10.35(B F4), [+ solvents]'
_chemical_formula_sum
'C401 H398.2 B10.45 Br6.8 Cl0.15 F41.8 N72 Ni8 O40'
_chemical_formula_weight         8791.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-29 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.597(2)
_cell_angle_beta                 98.324(2)
_cell_angle_gamma                94.218(2)
_cell_formula_units_Z            2
_cell_length_a                   21.8986(4)
_cell_length_b                   22.3981(4)
_cell_length_c                   43.4906(8)
_cell_measurement_reflns_used    33079
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.8040
_cell_measurement_theta_min      2.5610
_cell_volume                     20290.3(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.124a 64-bit (release 23-05-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -3.00   0.50    0.90    --  -48.96 112.00 -74.00  158
  2  ω     25.00  96.00   0.50    0.90    --   49.46-112.00-167.00  142
  3  ω    -83.00 -11.00   0.50    0.90    --  -82.51 112.00 -74.00  144
  4  ω   -153.00 -81.00   0.50    0.90    --  -82.51-112.00-167.00  144
  5  ω   -153.00 -81.00   0.50    0.90    --  -82.51-112.00-167.00  144
  6  ω    -83.00 -11.00   0.50    0.90    --  -82.51 112.00 -74.00  144
  7  ω     28.00 108.00   0.50    0.90    --   99.24-112.00-167.00  160
  8  ω    103.00 178.00   0.50    0.90    --  109.47 112.00 -74.00  150
  9  ω   -160.00 -66.00   0.50    0.90    --  -82.51 -45.00  60.00  188
 10  ω    -51.00  -4.00   0.50    0.90    --  -82.51  45.00 150.00   94
 11  ω     34.00 111.00   0.50    0.90    --   99.24-125.00 -60.00  154
 12  ω     21.00  51.00   0.50    0.90    --   99.24 -45.00-180.00   60
 13  ω     31.00 106.00   0.50    0.90    --   99.24 -77.00  30.00  150
 14  ω     34.00 111.00   0.50    0.90    --   99.24-125.00  60.00  154
 15  ω    103.00 170.00   0.50    0.90    --   99.24 112.00 -74.00  134
 16  ω     27.00 172.00   0.50    0.90    --   99.24   0.00 -60.00  290
 17  ω     39.00 108.00   0.50    0.90    --  109.47-112.00-167.00  138
 18  ω     23.00 118.00   0.50    0.90    --   49.46  77.00 150.00  190
 19  ω     23.00 118.00   0.50    0.90    --   49.46  77.00 -30.00  190
 20  ω    -35.00  -3.00   0.50    0.90    --  -82.51  30.00 -30.00   64
 21  ω   -157.00 -62.00   0.50    0.90    --  -82.51 -61.00 120.00  190
 22  ω   -151.00 -56.00   0.50    0.90    --  -82.51 -77.00-180.00  190
 23  ω   -151.00 -56.00   0.50    0.90    --  -82.51 -77.00-150.00  190
 24  ω   -151.00 -56.00   0.50    0.90    --  -82.51 -77.00 -90.00  190
 25  ω   -151.00 -56.00   0.50    0.90    --  -82.51 -77.00 -30.00  190
 26  ω   -151.00 -56.00   0.50    0.90    --  -82.51 -77.00  30.00  190
 27  ω     79.00 174.00   0.50    0.90    --   99.24  61.00  60.00  190
 28  ω     21.00  51.00   0.50    0.90    --   99.24 -45.00  60.00   60
 29  ω     93.00 178.00   0.50    0.90    --  109.47  45.00   0.00  170
 30  ω     35.00  71.00   0.50    0.90    --  109.47 -61.00 -30.00   72
 31  ω     35.00  71.00   0.50    0.90    --  109.47 -61.00-150.00   72
 32  ω     23.00 118.00   0.50    0.90    --   49.46  77.00  60.00  190
 33  ω     23.00 118.00   0.50    0.90    --   49.46  77.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0485988000
_diffrn_orient_matrix_UB_12      0.0324624000
_diffrn_orient_matrix_UB_13      0.0184678000
_diffrn_orient_matrix_UB_21      0.0337335000
_diffrn_orient_matrix_UB_22      -0.0108265000
_diffrn_orient_matrix_UB_23      0.0314241000
_diffrn_orient_matrix_UB_31      0.0402850000
_diffrn_orient_matrix_UB_32      0.0628353000
_diffrn_orient_matrix_UB_33      0.0071308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1465
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            372612
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.696
_diffrn_reflns_theta_min         2.551
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             9042
_exptl_crystal_recrystallization_method
'Crystals were prepared solvothermally in a teflon lined pressure reactor. Ligand A and Ni(BF4)2.6H20 were combined in a 3:2 ratio in a saturated solution of eosin Y in methanol and heated to 120 C for 3 hours with gradual cooling of 0.1 deg/min to room temperature, which yielded a mixture of trapazoidal and bar shaped crystals. The bar shaped crystals were used.'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4837
_refine_ls_number_reflns         78392
_refine_ls_number_restraints     1206
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35919
_reflns_number_total             78392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr02293b2.cif
_cod_data_source_block           nicube_depey_1
_cod_depositor_comments
'Adding full bibliography for 1575067--1575070.cif.'
_cod_original_cell_volume        20290.2(7)
_cod_original_formula_sum
'C401 H398.20 B10.45 Br6.80 Cl0.15 F41.80 N72 Ni8 O40'
_cod_database_code               1575067
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.681
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B41X-F44X = B41X-F42X = B41X-F45X = B41X-F43X
 1.42 with sigma of 0.02
 B61X-F62X = B61X-F64X = B61X-F65X = B61X-F63X
 1.42 with sigma of 0.02
 B61Z-F65Z = B61Z-F62Z = B61Z-F63Z = B61Z-F64Z
 1.42 with sigma of 0.02
 B51X-F53X = B51X-F54X = B51X-F55X = B51X-F52X
 1.42 with sigma of 0.02
 B61Y-F64Y = B61Y-F65Y = B61Y-F62Y = B61Y-F63Y
 1.42 with sigma of 0.02
 B66Y-F67Y = B66Y-F68Y = B66Y-F70Y = B66Y-F69Y
 1.42 with sigma of 0.02
 B66X-F68X = B66X-F67X = B66X-F70X = B66X-F69X
 1.42 with sigma of 0.02
 B36X-F40X = B36X-F37X = B36X-F39X = B36X-F38X
 1.42 with sigma of 0.02
 B46X-F47X = B46X-F48X = B46X-F50X = B46X-F49X
 1.42 with sigma of 0.02
 B31X-F35X = B31X-F32X = B31X-F34X = B31X-F33X
 1.42 with sigma of 0.02
 B26X-F28X = B26X-F30X = B26X-F29X = B26X-F27X
 1.42 with sigma of 0.02
 B21X-F24X = B21X-F23X = B21X-F22X = B21X-F25X
 1.42 with sigma of 0.02
 B16X-F18X = B16X-F20X = B16X-F19X = B16X-F17X
 1.42 with sigma of 0.02
 B11X-F14X = B11X-F12X = B11X-F15X = B11X-F13X
 1.42 with sigma of 0.02
 B56Y-F57Y = B56Y-F59Y = B56Y-F60Y = B56Y-F58Y
 1.42 with sigma of 0.02
 B61X-F62X \\sim B61X-F64X \\sim B61X-F65X \\sim B61X-F63X
 with sigma of 0.02
 B61Z-F65Z \\sim B61Z-F62Z \\sim B61Z-F63Z \\sim B61Z-F64Z
 with sigma of 0.02
 F65Z-F62Z \\sim F62Z-F63Z \\sim F63Z-F64Z \\sim F64Z-F65Z \\sim F62Z-F64Z
\\sim F65Z-F63Z
 with sigma of 0.04
 F62X-F64X \\sim F64X-F65X \\sim F65X-F63X \\sim F63X-F62X \\sim F64X-F63X
\\sim F62X-F65X
 with sigma of 0.04
 B61Y-F64Y \\sim B61Y-F65Y \\sim B61Y-F62Y \\sim B61Y-F63Y
 with sigma of 0.02
 F64Y-F65Y \\sim F65Y-F62Y \\sim F62Y-F63Y \\sim F63Y-F64Y \\sim F65Y-F63Y
\\sim F64Y-F62Y
 with sigma of 0.04
 B51X-F53X \\sim B51X-F54X \\sim B51X-F55X \\sim B51X-F52X
 with sigma of 0.02
 B41X-F44X \\sim B41X-F42X \\sim B41X-F45X \\sim B41X-F43X
 with sigma of 0.02
 F53X-F54X \\sim F54X-F55X \\sim F55X-F52X \\sim F52X-F53X \\sim F54X-F52X
\\sim F53X-F55X
 with sigma of 0.04
 F44X-F42X \\sim F42X-F45X \\sim F45X-F43X \\sim F43X-F44X \\sim F42X-F43X
\\sim F44X-F45X
 with sigma of 0.04
 B66X-F68X \\sim B66X-F67X \\sim B66X-F70X \\sim B66X-F69X
 with sigma of 0.02
 B66Y-F67Y \\sim B66Y-F68Y \\sim B66Y-F70Y \\sim B66Y-F69Y
 with sigma of 0.02
 F67Y-F68Y \\sim F68Y-F70Y \\sim F70Y-F69Y \\sim F69Y-F67Y \\sim F68Y-F69Y
\\sim F67Y-F70Y
 with sigma of 0.04
 F68X-F67X \\sim F67X-F70X \\sim F70X-F69X \\sim F69X-F68X \\sim F67X-F69X
\\sim F68X-F70X
 with sigma of 0.04
 B36X-F40X \\sim B36X-F37X \\sim B36X-F39X \\sim B36X-F38X
 with sigma of 0.02
 F40X-F37X \\sim F37X-F39X \\sim F39X-F38X \\sim F38X-F40X \\sim F37X-F38X
\\sim F40X-F39X
 with sigma of 0.04
 B46X-F47X \\sim B46X-F48X \\sim B46X-F50X \\sim B46X-F49X
 with sigma of 0.02
 F47X-F48X \\sim F48X-F50X \\sim F50X-F49X \\sim F49X-F47X \\sim F48X-F49X
\\sim F47X-F50X
 with sigma of 0.04
 B31X-F35X \\sim B31X-F32X \\sim B31X-F34X \\sim B31X-F33X
 with sigma of 0.02
 F35X-F32X \\sim F32X-F34X \\sim F34X-F33X \\sim F33X-F35X \\sim F32X-F33X
\\sim F35X-F34X
 with sigma of 0.04
 B26X-F28X \\sim B26X-F30X \\sim B26X-F29X \\sim B26X-F27X
 with sigma of 0.02
 F28X-F30X \\sim F30X-F29X \\sim F29X-F27X \\sim F27X-F28X \\sim F30X-F27X
\\sim F28X-F29X
 with sigma of 0.04
 B21X-F24X \\sim B21X-F23X \\sim B21X-F22X \\sim B21X-F25X
 with sigma of 0.02
 F24X-F23X \\sim F23X-F22X \\sim F22X-F25X \\sim F25X-F24X \\sim F23X-F25X
\\sim F24X-F22X
 with sigma of 0.04
 B16X-F18X \\sim B16X-F20X \\sim B16X-F19X \\sim B16X-F17X
 with sigma of 0.02
 F18X-F20X \\sim F20X-F19X \\sim F19X-F17X \\sim F17X-F18X \\sim F20X-F17X
\\sim F18X-F19X
 with sigma of 0.04
 B11X-F14X \\sim B11X-F12X \\sim B11X-F15X \\sim B11X-F13X
 with sigma of 0.02
 F14X-F12X \\sim F12X-F15X \\sim F15X-F13X \\sim F13X-F14X \\sim F12X-F13X
\\sim F14X-F15X
 with sigma of 0.04
 B56Y-F57Y \\sim B56Y-F59Y \\sim B56Y-F60Y \\sim B56Y-F58Y
 with sigma of 0.02
 F57Y-F59Y \\sim F59Y-F60Y \\sim F60Y-F58Y \\sim F58Y-F57Y \\sim F59Y-F58Y
\\sim F57Y-F60Y
 with sigma of 0.04
3. Restrained planarity
 N31K, C32K, C33K, C34K, C35K, C36K
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
B61Z \\sim F62Z \\sim F63Z \\sim F64Z \\sim F65Z: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B61X \\sim F62X \\sim F63X \\sim F64X \\sim F65X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B41X \\sim F42X \\sim F43X \\sim F44X \\sim F45X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B61Y \\sim F62Y \\sim F63Y \\sim F64Y \\sim F65Y: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B51X \\sim F52X \\sim F53X \\sim F54X \\sim F55X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B66X \\sim F67X \\sim F68X \\sim F69X \\sim F70X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B66Y \\sim F67Y \\sim F68Y \\sim F69Y \\sim F70Y: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B36X \\sim F37X \\sim F38X \\sim F39X \\sim F40X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B46X \\sim F47X \\sim F48X \\sim F49X \\sim F50X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B31X \\sim F32X \\sim F33X \\sim F34X \\sim F35X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B26X \\sim F27X \\sim F28X \\sim F29X \\sim F30X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B21X \\sim F22X \\sim F23X \\sim F24X \\sim F25X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B16X \\sim F17X \\sim F18X \\sim F19X \\sim F20X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B11X \\sim F12X \\sim F13X \\sim F14X \\sim F15X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
B56Y \\sim F57Y \\sim F58Y \\sim F59Y \\sim F60Y: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(F65Y) = Uanis(B61Y) = Uanis(F64Y) = Uanis(F63Y) = Uanis(F62Y)
Uanis(F68X) = Uanis(B66X) = Uanis(F67X) = Uanis(F70X) = Uanis(F69X)
Uanis(F54X) = Uanis(F53X) = Uanis(F55X)
Uanis(N31K) = Uanis(C36K) = Uanis(C35K) = Uanis(C34K) = Uanis(C33K) =
Uanis(C32K)
Uanis(F14X) = Uanis(B11X) = Uanis(F12X) = Uanis(F13X) = Uanis(F15X)
5. Rigid body (RIGU) restrains
 B61X, F62X, F63X, F64X, F65X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B61Z, F62Z, F63Z, F64Z, F65Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B61Y, F62Y, F63Y, F64Y, F65Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B51X, F52X, F53X, F54X, F55X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B41X, F42X, F43X, F44X, F45X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B66X, F67X, F68X, F69X, F70X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B66Y, F67Y, F68Y, F69Y, F70Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B36X, F37X, F38X, F39X, F40X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B46X, F47X, F48X, F49X, F50X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B31X, F32X, F33X, F34X, F35X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B26X, F27X, F28X, F29X, F30X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B21X, F22X, F23X, F24X, F25X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B16X, F17X, F18X, F19X, F20X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B11X, F12X, F13X, F14X, F15X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B56Y, F57Y, F58Y, F59Y, F60Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl3(0.15) Br1M(0.7) Br2M(0.7) Br3M(0.7) Br4M(0.7) C11M(0.7)
 C12M(0.7) C13M(0.7) O14M(0.7) C15M(0.7) C16M(0.7) C17M(0.7) C18M(0.7)
 C19M(0.7) H19M(0.7) C20M(0.7) C21M(0.7) C22M(0.7) C23M(0.7) H23M(0.7)
 C24M(0.7) O25M(0.7) O28M(0.7) C31M(0.7) C32M(0.7) C33M(0.7) H33M(0.7)
 C34M(0.7) H34M(0.7) C35M(0.7) H35M(0.7) C36M(0.7) H36M(0.7) C37M(0.7)
 O38M(0.7) O39M(0.7) B11X(0.75) F12X(0.75) F13X(0.75) F14X(0.75) F15X(0.75)
 B16X(0.9) F17X(0.9) F18X(0.9) F19X(0.9) F20X(0.9) B21X(0.9) F22X(0.9)
 F23X(0.9) F24X(0.9) F25X(0.9) B26X(0.9) F27X(0.9) F28X(0.9) F29X(0.9)
 F30X(0.9) B41X(0.9) F42X(0.9) F43X(0.9) F44X(0.9) F45X(0.9) B46X(0.9)
 F47X(0.9) F48X(0.9) F49X(0.9) F50X(0.9) B51X(0.6) F52X(0.6) F53X(0.6)
 F54X(0.6) F55X(0.6) B61X(0.25) F62X(0.25) F63X(0.25) F64X(0.25) F65X(0.25)
 B66X(0.5) F67X(0.5) F68X(0.5) F69X(0.5) F70X(0.5) B56Y(0.75) F57Y(0.75)
 F58Y(0.75) F59Y(0.75) F60Y(0.75) B61Y(0.35) F62Y(0.35) F63Y(0.35) F64Y(0.35)
 F65Y(0.35) B66Y(0.4) F67Y(0.4) F68Y(0.4) F69Y(0.4) F70Y(0.4) B61Z(0.25)
 F62Z(0.25) F63Z(0.25) F64Z(0.25) F65Z(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C46A(H46A,H46B), C26B(H26C,H26D), C46B(H46C,H46D), C26C(H26E,
 H26F), C46C(H46E,H46F), C26D(H26G,H26H), C46D(H46G,H46H), C26E(H26I,H26J),
 C46E(H46I,H46J), C26F(H26K,H26L), C46F(H46K,H46L), C26G(H26M,H26N), C46G(H46M,
 H46N), C26H(H26O,H26P), C46H(H46O,H46P), C26I(H26Q,H26R), C46I(H46Q,H46R),
 C26J(H26S,H26T), C46J(H46S,H46T), C26K(H26U,H26V), C46K(H46U,H46V), C26L(H26W,
 H26X), C46L(H46W,H46X)
7.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C23A(H23A), C24A(H24A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C43A(H43A), C44A(H44A),
 C52A(H52A), C53A(H53A), C54A(H54A), C62A(H62A), C63A(H63A), C64A(H64A),
 C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C23B(H23B), C24B(H24B),
 C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B), C43B(H43B), C44B(H44B),
 C52B(H52B), C53B(H53B), C54B(H54B), C62B(H62B), C63B(H63B), C64B(H64B),
 C12C(H12C), C13C(H13C), C14C(H14C), C15C(H15C), C23C(H23C), C24C(H24C),
 C32C(H32C), C33C(H33C), C34C(H34C), C35C(H35C), C43C(H43C), C44C(H44C),
 C52C(H52C), C53C(H53C), C54C(H54C), C62C(H62C), C63C(H63C), C64C(H64C),
 C12D(H12D), C13D(H13D), C14D(H14D), C15D(H15D), C23D(H23D), C24D(H24D),
 C32D(H32D), C33D(H33D), C34D(H34D), C35D(H35D), C43D(H43D), C44D(H44D),
 C52D(H52D), C53D(H53D), C54D(H54D), C62D(H62D), C63D(H63D), C64D(H64D),
 C12E(H12E), C13E(H13E), C14E(H14E), C15E(H15E), C23E(H23E), C24E(H24E),
 C32E(H32E), C33E(H33E), C34E(H34E), C35E(H35E), C43E(H43E), C44E(H44E),
 C52E(H52E), C53E(H53E), C54E(H54E), C62E(H62E), C63E(H63E), C64E(H64E),
 C12F(H12F), C13F(H13F), C14F(H14F), C15F(H15F), C23F(H23F), C24F(H24F),
 C32F(H32F), C33F(H33F), C34F(H34F), C35F(H35F), C43F(H43F), C44F(H44F),
 C52F(H52F), C53F(H53F), C54F(H54F), C62F(H62F), C63F(H63F), C64F(H64F),
 C12G(H12G), C13G(H13G), C14G(H14G), C15G(H15G), C23G(H23G), C24G(H24G),
 C32G(H32G), C33G(H33G), C34G(H34G), C35G(H35G), C43G(H43G), C44G(H44G),
 C52G(H52G), C53G(H53G), C54G(H54G), C62G(H62G), C63G(H63G), C64G(H64G),
 C12H(H12H), C13H(H13H), C14H(H14H), C15H(H15H), C23H(H23H), C24H(H24H),
 C32H(H32H), C33H(H33H), C34H(H34H), C35H(H35H), C43H(H43H), C44H(H44H),
 C52H(H52H), C53H(H53H), C54H(H54H), C62H(H62H), C63H(H63H), C64H(H64H),
 C12I(H12I), C13I(H13I), C14I(H14I), C15I(H15I), C23I(H23I), C24I(H24I),
 C32I(H32I), C33I(H33I), C34I(H34I), C35I(H35I), C43I(H43I), C44I(H44I),
 C52I(H52I), C53I(H53I), C54I(H54I), C62I(H62I), C64I(H64I), C12J(H12J),
 C13J(H13J), C14J(H14J), C15J(H15J), C23J(H23J), C24J(H24J), C32J(H32J),
 C33J(H33J), C34J(H34J), C35J(H35J), C43J(H43J), C44J(H44J), C52J(H52J),
 C53J(H53J), C54J(H54J), C62J(H62J), C63J(H63J), C64J(H64J), C12K(H12K),
 C13K(H13K), C14K(H14K), C15K(H15K), C23K(H23K), C24K(H24K), C32K(H32K),
 C33K(H33K), C34K(H34K), C35K(H35K), C43K(H43K), C44K(H44K), C52K(H52K),
 C53K(H53K), C54K(H54K), C62K(H62K), C63K(H63K), C64K(H64K), C12L(H12L),
 C13L(H13L), C14L(H14L), C15L(H15L), C23L(H23L), C24L(H24L), C32L(H32L),
 C33L(H33L), C34L(H34L), C35L(H35L), C43L(H43L), C44L(H44L), C52L(H52L),
 C53L(H53L), C54L(H54L), C62L(H62L), C63L(H63L), C64L(H64L), C19M(H19M),
 C23M(H23M), C33M(H33M), C34M(H34M), C35M(H35M), C36M(H36M), C19N(H19N),
 C23N(H23N), C33N(H33N), C34N(H34N), C35N(H35N), C36N(H36N)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1138 electrons were 
found in a volume of 4639Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
31 MeOH, 0.5 H2O and 0.1 BF4 per formula unit 
which account for 1134 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Flombin oil on a nylon loop.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.77533(5) 0.29230(5) 0.43201(2) 0.0539(3) Uani 1 1 d . . . . .
Ni2 Ni 0.97219(5) 0.33867(5) 0.68714(3) 0.0612(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8012(8) 0.4850(9) 0.6718(4) 0.104(5) Uani 0.15 1 d . . P A -1
Ni3 Ni 0.78081(5) -0.15176(5) 0.65557(3) 0.0626(3) Uani 1 1 d . . . . .
Ni4 Ni 0.57684(5) -0.19186(4) 0.39904(2) 0.0479(3) Uani 1 1 d . . . . .
Ni5 Ni 0.58881(5) 0.50836(5) 0.77975(3) 0.0559(3) Uani 1 1 d . . . . .
Ni6 Ni 0.87687(6) 0.73626(5) 1.02848(3) 0.0706(3) Uani 1 1 d . . . . .
Ni7 Ni 0.47201(6) 0.93035(5) 1.14236(3) 0.0628(3) Uani 1 1 d . . . . .
Ni8 Ni 0.18810(6) 0.69874(6) 0.89134(3) 0.0824(4) Uani 1 1 d . . . . .
N11A N 0.7934(2) 0.3206(2) 0.39098(12) 0.0541(13) Uani 1 1 d . . . . .
C12A C 0.7505(3) 0.3294(3) 0.36772(16) 0.0617(18) Uani 1 1 d . . . . .
H12A H 0.707957 0.316945 0.367478 0.074 Uiso 1 1 calc R U . . .
C13A C 0.7661(4) 0.3557(3) 0.34424(17) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.734676 0.360158 0.327717 0.083 Uiso 1 1 calc R U . . .
C14A C 0.8274(4) 0.3758(4) 0.34456(18) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.838853 0.394637 0.328636 0.090 Uiso 1 1 calc R U . . .
C15A C 0.8719(4) 0.3675(3) 0.36901(18) 0.072(2) Uani 1 1 d . . . . .
H15A H 0.914559 0.380868 0.370194 0.087 Uiso 1 1 calc R U . . .
C16A C 0.8530(3) 0.3398(3) 0.39143(16) 0.0583(17) Uani 1 1 d . . . . .
N21A N 0.8747(3) 0.3068(3) 0.44018(13) 0.0611(14) Uani 1 1 d . . . . .
N22A N 0.9241(3) 0.3060(3) 0.46242(14) 0.0663(16) Uani 1 1 d . . . . .
C23A C 0.9764(4) 0.3318(4) 0.4555(2) 0.078(2) Uani 1 1 d . . . . .
H23A H 1.016923 0.336784 0.467711 0.094 Uiso 1 1 calc R U . . .
C24A C 0.9608(4) 0.3496(3) 0.4277(2) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.987448 0.369544 0.416946 0.090 Uiso 1 1 calc R U . . .
C25A C 0.8967(3) 0.3318(3) 0.41865(17) 0.0609(18) Uani 1 1 d . . . . .
C26A C 0.9196(3) 0.2812(3) 0.48977(18) 0.072(2) Uani 1 1 d . . . . .
H26A H 0.958708 0.263681 0.495182 0.086 Uiso 1 1 calc R U . . .
H26B H 0.885583 0.246578 0.483315 0.086 Uiso 1 1 calc R U . . .
N31A N 0.9489(3) 0.2863(3) 0.71776(14) 0.0688(16) Uani 1 1 d . . . . .
C32A C 0.9888(4) 0.2742(4) 0.74141(17) 0.076(2) Uani 1 1 d . . . . .
H32A H 1.031216 0.290530 0.744890 0.091 Uiso 1 1 calc R U . . .
C33A C 0.9696(4) 0.2382(5) 0.7610(2) 0.094(3) Uani 1 1 d . . . . .
H33A H 0.998666 0.229040 0.777116 0.113 Uiso 1 1 calc R U . . .
C34A C 0.9081(5) 0.2166(5) 0.7565(2) 0.096(3) Uani 1 1 d . . . . .
H34A H 0.894190 0.192894 0.770001 0.115 Uiso 1 1 calc R U . . .
C35A C 0.8659(4) 0.2290(4) 0.73255(19) 0.083(2) Uani 1 1 d . . . . .
H35A H 0.823150 0.213445 0.729008 0.099 Uiso 1 1 calc R U . . .
C36A C 0.8882(3) 0.2647(4) 0.71394(17) 0.068(2) Uani 1 1 d . . . . .
N41A N 0.8769(3) 0.3124(3) 0.67004(13) 0.0669(16) Uani 1 1 d . . . . .
N42A N 0.8285(3) 0.3308(3) 0.65208(14) 0.0702(17) Uani 1 1 d . . . . .
C43A C 0.7732(4) 0.3138(4) 0.6593(2) 0.079(2) Uani 1 1 d . . . . .
H43A H 0.733536 0.320970 0.649778 0.095 Uiso 1 1 calc R U . . .
C44A C 0.7852(3) 0.2838(4) 0.68327(19) 0.077(2) Uani 1 1 d . . . . .
H44A H 0.755825 0.266704 0.693681 0.093 Uiso 1 1 calc R U . . .
C45A C 0.8502(3) 0.2839(3) 0.68910(18) 0.0672(19) Uani 1 1 d . . . . .
C46A C 0.8391(4) 0.3618(3) 0.62759(18) 0.073(2) Uani 1 1 d . . . . .
H46A H 0.874262 0.395075 0.636545 0.088 Uiso 1 1 calc R U . . .
H46B H 0.801787 0.381622 0.621741 0.088 Uiso 1 1 calc R U . . .
C51A C 0.9080(3) 0.3265(4) 0.51944(18) 0.067(2) Uani 1 1 d . . . . .
C52A C 0.9131(3) 0.3888(4) 0.52315(19) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.925082 0.405146 0.506481 0.085 Uiso 1 1 calc R U . . .
C53A C 0.9007(3) 0.4300(3) 0.55174(19) 0.071(2) Uani 1 1 d . . . . .
H53A H 0.906138 0.473531 0.554241 0.085 Uiso 1 1 calc R U . . .
C54A C 0.8809(3) 0.4076(3) 0.57592(19) 0.070(2) Uani 1 1 d . . . . .
H54A H 0.870426 0.435428 0.594303 0.084 Uiso 1 1 calc R U . . .
C55A C 0.8762(3) 0.3442(3) 0.57323(18) 0.0641(19) Uani 1 1 d . . . . .
C56A C 0.8893(3) 0.3026(3) 0.54517(19) 0.068(2) Uani 1 1 d . . . . .
C61A C 0.8537(3) 0.3176(4) 0.59725(18) 0.072(2) Uani 1 1 d . . . . .
C62A C 0.8461(3) 0.2559(4) 0.59304(18) 0.072(2) Uani 1 1 d . . . . .
H62A H 0.830528 0.239781 0.608979 0.086 Uiso 1 1 calc R U . . .
C63A C 0.8604(4) 0.2148(3) 0.56586(19) 0.075(2) Uani 1 1 d . . . . .
H63A H 0.854908 0.171284 0.563498 0.089 Uiso 1 1 calc R U . . .
C64A C 0.8825(3) 0.2373(4) 0.54257(18) 0.071(2) Uani 1 1 d . . . . .
H64A H 0.893539 0.209241 0.524440 0.085 Uiso 1 1 calc R U . . .
N11B N 0.7768(2) 0.3875(2) 0.45800(13) 0.0555(13) Uani 1 1 d . . . . .
C12B C 0.7909(3) 0.4375(3) 0.44788(17) 0.0647(19) Uani 1 1 d . . . . .
H12B H 0.797627 0.431720 0.426282 0.078 Uiso 1 1 calc R U . . .
C13B C 0.7961(3) 0.4977(3) 0.46764(19) 0.070(2) Uani 1 1 d . . . . .
H13B H 0.807340 0.531994 0.459644 0.084 Uiso 1 1 calc R U . . .
C14B C 0.7852(3) 0.5074(3) 0.49836(19) 0.071(2) Uani 1 1 d . . . . .
H14B H 0.788366 0.548218 0.512169 0.086 Uiso 1 1 calc R U . . .
C15B C 0.7692(3) 0.4555(3) 0.50897(17) 0.0609(18) Uani 1 1 d . . . . .
H15B H 0.760124 0.460574 0.530116 0.073 Uiso 1 1 calc R U . . .
C16B C 0.7667(3) 0.3966(3) 0.48855(16) 0.0545(16) Uani 1 1 d . . . . .
N21B N 0.7610(2) 0.2855(2) 0.47846(12) 0.0557(14) Uani 1 1 d . . . . .
N22B N 0.7485(2) 0.2420(2) 0.49455(13) 0.0556(14) Uani 1 1 d . . . . .
C23B C 0.7329(3) 0.2683(3) 0.52367(15) 0.0559(17) Uani 1 1 d . . . . .
H23B H 0.721919 0.246960 0.538751 0.067 Uiso 1 1 calc R U . . .
C24B C 0.7359(3) 0.3309(3) 0.52734(16) 0.0590(17) Uani 1 1 d . . . . .
H24B H 0.728033 0.361762 0.545308 0.071 Uiso 1 1 calc R U . . .
C25B C 0.7533(3) 0.3399(3) 0.49872(15) 0.0526(16) Uani 1 1 d . . . . .
C26B C 0.7536(3) 0.1766(3) 0.48110(16) 0.0574(17) Uani 1 1 d . . . . .
H26C H 0.763556 0.157185 0.499046 0.069 Uiso 1 1 calc R U . . .
H26D H 0.788692 0.173025 0.468968 0.069 Uiso 1 1 calc R U . . .
N31B N 0.6023(2) -0.2723(2) 0.36993(12) 0.0496(12) Uani 1 1 d . . . . .
C32B C 0.5982(3) -0.3299(3) 0.37403(16) 0.0563(17) Uani 1 1 d . . . . .
H32B H 0.580124 -0.336372 0.391673 0.068 Uiso 1 1 calc R U . . .
C33B C 0.6185(3) -0.3798(3) 0.35435(16) 0.0573(17) Uani 1 1 d . . . . .
H33B H 0.613550 -0.419779 0.358019 0.069 Uiso 1 1 calc R U . . .
C34B C 0.6457(3) -0.3708(3) 0.32957(16) 0.0544(16) Uani 1 1 d . . . . .
H34B H 0.661514 -0.404269 0.316026 0.065 Uiso 1 1 calc R U . . .
C35B C 0.6504(3) -0.3125(3) 0.32414(16) 0.0542(16) Uani 1 1 d . . . . .
H35B H 0.668553 -0.305956 0.306512 0.065 Uiso 1 1 calc R U . . .
C36B C 0.6288(3) -0.2641(3) 0.34420(15) 0.0505(15) Uani 1 1 d . . . . .
N41B N 0.6138(2) -0.1574(2) 0.36365(12) 0.0520(13) Uani 1 1 d . . . . .
N42B N 0.6153(2) -0.1057(2) 0.35246(13) 0.0542(13) Uani 1 1 d . . . . .
C43B C 0.6336(3) -0.1186(3) 0.32321(18) 0.0678(19) Uani 1 1 d . . . . .
H43B H 0.638245 -0.090027 0.310625 0.081 Uiso 1 1 calc R U . . .
C44B C 0.6441(3) -0.1792(3) 0.31492(16) 0.0636(18) Uani 1 1 d . . . . .
H44B H 0.657695 -0.201014 0.295881 0.076 Uiso 1 1 calc R U . . .
C45B C 0.6306(3) -0.2024(3) 0.34027(15) 0.0501(15) Uani 1 1 d . . . . .
C46B C 0.6024(3) -0.0457(3) 0.37134(16) 0.0549(16) Uani 1 1 d . . . . .
H46C H 0.566925 -0.052359 0.382351 0.066 Uiso 1 1 calc R U . . .
H46D H 0.589878 -0.019987 0.356554 0.066 Uiso 1 1 calc R U . . .
C51B C 0.6967(3) 0.1413(3) 0.45935(14) 0.0514(16) Uani 1 1 d . . . . .
C52B C 0.6407(3) 0.1648(3) 0.45752(15) 0.0547(17) Uani 1 1 d . . . . .
H52B H 0.636901 0.204442 0.470968 0.066 Uiso 1 1 calc R U . . .
C53B C 0.5892(3) 0.1304(3) 0.43589(15) 0.0517(16) Uani 1 1 d . . . . .
H53B H 0.550582 0.147090 0.435049 0.062 Uiso 1 1 calc R U . . .
C54B C 0.5928(3) 0.0736(3) 0.41599(16) 0.0536(16) Uani 1 1 d . . . . .
H54B H 0.557060 0.051659 0.401264 0.064 Uiso 1 1 calc R U . . .
C55B C 0.6495(3) 0.0471(3) 0.41716(15) 0.0515(16) Uani 1 1 d . . . . .
C56B C 0.7022(3) 0.0806(3) 0.43983(16) 0.0514(16) Uani 1 1 d . . . . .
C61B C 0.6568(3) -0.0108(3) 0.39619(16) 0.0539(16) Uani 1 1 d . . . . .
C62B C 0.7133(3) -0.0337(3) 0.39776(17) 0.0609(18) Uani 1 1 d . . . . .
H62B H 0.717925 -0.071750 0.383055 0.073 Uiso 1 1 calc R U . . .
C63B C 0.7655(3) -0.0007(3) 0.42141(18) 0.0628(18) Uani 1 1 d . . . . .
H63B H 0.804197 -0.017171 0.422751 0.075 Uiso 1 1 calc R U . . .
C64B C 0.7589(3) 0.0541(3) 0.44170(17) 0.0585(17) Uani 1 1 d . . . . .
H64B H 0.793199 0.075370 0.457656 0.070 Uiso 1 1 calc R U . . .
N11C N 0.9466(3) 0.4191(3) 0.71767(15) 0.0782(18) Uani 1 1 d . . . . .
C12C C 0.8892(4) 0.4357(5) 0.7205(2) 0.096(3) Uani 1 1 d . . . . .
H12C H 0.854893 0.409697 0.706361 0.116 Uiso 1 1 calc R U . . .
C13C C 0.8773(5) 0.4870(6) 0.7421(3) 0.139(5) Uani 1 1 d . . . . .
H13C H 0.836154 0.497874 0.741685 0.167 Uiso 1 1 calc R U . . .
C14C C 0.9241(6) 0.5221(7) 0.7639(3) 0.178(7) Uani 1 1 d . . . . .
H14C H 0.916588 0.555838 0.780650 0.213 Uiso 1 1 calc R U . . .
C15C C 0.9846(5) 0.5071(6) 0.7613(3) 0.157(6) Uani 1 1 d . . . . .
H15C H 1.019259 0.532459 0.775433 0.189 Uiso 1 1 calc R U . . .
C16C C 0.9936(4) 0.4562(5) 0.7383(2) 0.101(3) Uani 1 1 d . . . . .
N21C N 1.0578(3) 0.3787(3) 0.71701(13) 0.0645(15) Uani 1 1 d . . . . .
N22C N 1.1182(3) 0.3704(3) 0.72141(14) 0.0659(15) Uani 1 1 d . . . . .
C23C C 1.1526(4) 0.4209(4) 0.74139(19) 0.082(2) Uani 1 1 d . . . . .
H23C H 1.196458 0.426108 0.747759 0.098 Uiso 1 1 calc R U . . .
C24C C 1.1133(4) 0.4633(5) 0.7508(2) 0.100(3) Uani 1 1 d . . . . .
H24C H 1.123911 0.504143 0.764596 0.120 Uiso 1 1 calc R U . . .
C25C C 1.0545(4) 0.4345(4) 0.73615(18) 0.079(2) Uani 1 1 d . . . . .
C26C C 1.1410(3) 0.3156(3) 0.70258(17) 0.0657(19) Uani 1 1 d . . . . .
H26E H 1.106819 0.281079 0.695532 0.079 Uiso 1 1 calc R U . . .
H26F H 1.174621 0.302994 0.716576 0.079 Uiso 1 1 calc R U . . .
N31C N 1.4391(2) 0.1077(2) 0.56956(12) 0.0524(13) Uani 1 1 d . . . . .
C32C C 1.4917(3) 0.0800(3) 0.56945(16) 0.0528(16) Uani 1 1 d . . . . .
H32C H 1.526710 0.099881 0.585271 0.063 Uiso 1 1 calc R U . . .
C33C C 1.4980(3) 0.0258(3) 0.54835(17) 0.0600(18) Uani 1 1 d . . . . .
H33C H 1.536583 0.008921 0.549242 0.072 Uiso 1 1 calc R U . . .
C34C C 1.4467(3) -0.0048(3) 0.52523(16) 0.0584(17) Uani 1 1 d . . . . .
H34C H 1.449174 -0.043580 0.510564 0.070 Uiso 1 1 calc R U . . .
C35C C 1.3926(3) 0.0225(3) 0.52423(15) 0.0529(16) Uani 1 1 d . . . . .
H35C H 1.356998 0.003033 0.508728 0.064 Uiso 1 1 calc R U . . .
C36C C 1.3907(3) 0.0797(3) 0.54648(15) 0.0492(15) Uani 1 1 d . . . . .
N41C N 1.3373(2) 0.1674(2) 0.56630(12) 0.0536(13) Uani 1 1 d . . . . .
N42C N 1.2820(2) 0.1886(3) 0.55777(13) 0.0620(15) Uani 1 1 d . . . . .
C43C C 1.2473(3) 0.1462(4) 0.53226(17) 0.071(2) Uani 1 1 d . . . . .
H43C H 1.206938 0.150568 0.522206 0.086 Uiso 1 1 calc R U . . .
C44C C 1.2785(3) 0.0971(3) 0.52329(17) 0.0634(18) Uani 1 1 d . . . . .
H44C H 1.265577 0.060613 0.506143 0.076 Uiso 1 1 calc R U . . .
C45C C 1.3353(3) 0.1124(3) 0.54540(15) 0.0510(15) Uani 1 1 d . . . . .
C46C C 1.2620(3) 0.2441(3) 0.57661(16) 0.0588(17) Uani 1 1 d . . . . .
H46E H 1.232688 0.260989 0.562310 0.071 Uiso 1 1 calc R U . . .
H46F H 1.298446 0.275663 0.585793 0.071 Uiso 1 1 calc R U . . .
C51C C 1.1654(3) 0.3255(3) 0.67322(15) 0.0554(16) Uani 1 1 d . . . . .
C52C C 1.1696(3) 0.3830(3) 0.66758(18) 0.0633(18) Uani 1 1 d . . . . .
H52C H 1.156610 0.416996 0.682105 0.076 Uiso 1 1 calc R U . . .
C53C C 1.1932(3) 0.3922(3) 0.64048(18) 0.0646(18) Uani 1 1 d . . . . .
H53C H 1.195898 0.432205 0.636742 0.078 Uiso 1 1 calc R U . . .
C54C C 1.2119(3) 0.3440(3) 0.61977(17) 0.0594(17) Uani 1 1 d . . . . .
H54C H 1.226936 0.350450 0.601315 0.071 Uiso 1 1 calc R U . . .
C55C C 1.2094(3) 0.2840(3) 0.62503(16) 0.0557(17) Uani 1 1 d . . . . .
C56C C 1.1845(3) 0.2738(3) 0.65230(15) 0.0514(15) Uani 1 1 d . . . . .
C61C C 1.2302(3) 0.2324(3) 0.60407(16) 0.0524(16) Uani 1 1 d . . . . .
C62C C 1.2229(3) 0.1751(3) 0.60942(18) 0.0606(18) Uani 1 1 d . . . . .
H62C H 1.234964 0.140465 0.594839 0.073 Uiso 1 1 calc R U . . .
C63C C 1.1983(3) 0.1665(3) 0.63580(18) 0.0623(18) Uani 1 1 d . . . . .
H63C H 1.194055 0.126242 0.639214 0.075 Uiso 1 1 calc R U . . .
C64C C 1.1802(3) 0.2146(3) 0.65666(18) 0.0619(18) Uani 1 1 d . . . . .
H64C H 1.164199 0.207736 0.674797 0.074 Uiso 1 1 calc R U . . .
N11D N 0.9960(3) 0.3837(3) 0.65316(15) 0.0685(16) Uani 1 1 d . . . . .
C12D C 0.9971(4) 0.4449(4) 0.6563(2) 0.082(2) Uani 1 1 d . . . . .
H12D H 0.983020 0.470535 0.674284 0.099 Uiso 1 1 calc R U . . .
C13D C 1.0186(5) 0.4712(5) 0.6335(3) 0.105(3) Uani 1 1 d . . . . .
H13D H 1.018943 0.514616 0.636040 0.126 Uiso 1 1 calc R U . . .
C14D C 1.0390(4) 0.4357(6) 0.6078(3) 0.106(3) Uani 1 1 d . . . . .
H14D H 1.053934 0.453998 0.592463 0.127 Uiso 1 1 calc R U . . .
C15D C 1.0379(4) 0.3721(5) 0.6042(2) 0.092(3) Uani 1 1 d . . . . .
H15D H 1.050924 0.345926 0.586031 0.110 Uiso 1 1 calc R U . . .
C16D C 1.0172(3) 0.3478(4) 0.62795(18) 0.068(2) Uani 1 1 d . . . . .
N21D N 1.0031(3) 0.2655(3) 0.65282(14) 0.0658(16) Uani 1 1 d . . . . .
N22D N 1.0124(3) 0.2043(3) 0.64679(17) 0.0762(18) Uani 1 1 d . . . . .
C23D C 1.0313(4) 0.1857(4) 0.6180(2) 0.086(3) Uani 1 1 d . . . . .
H23D H 1.040361 0.144937 0.608670 0.103 Uiso 1 1 calc R U . . .
C24D C 1.0356(4) 0.2346(5) 0.6043(2) 0.084(2) Uani 1 1 d . . . . .
H24D H 1.047338 0.234888 0.584162 0.101 Uiso 1 1 calc R U . . .
C25D C 1.0184(3) 0.2844(4) 0.62755(17) 0.069(2) Uani 1 1 d . . . . .
C26D C 0.9975(3) 0.1659(3) 0.6679(2) 0.079(2) Uani 1 1 d . . . . .
H26G H 1.007034 0.191295 0.690580 0.095 Uiso 1 1 calc R U . . .
H26H H 1.023897 0.131533 0.665622 0.095 Uiso 1 1 calc R U . . .
N31D N 0.7571(3) -0.2096(3) 0.68474(16) 0.0683(16) Uani 1 1 d . . . . .
C32D C 0.7671(4) -0.2689(4) 0.6813(2) 0.082(2) Uani 1 1 d . . . . .
H32D H 0.784791 -0.289570 0.663396 0.098 Uiso 1 1 calc R U . . .
C33D C 0.7521(5) -0.3020(5) 0.7037(3) 0.103(3) Uani 1 1 d . . . . .
H33D H 0.762916 -0.342933 0.701693 0.124 Uiso 1 1 calc R U . . .
C34D C 0.7223(5) -0.2748(6) 0.7278(3) 0.123(4) Uani 1 1 d . . . . .
H34D H 0.709061 -0.297408 0.741891 0.148 Uiso 1 1 calc R U . . .
C35D C 0.7115(4) -0.2136(5) 0.7315(2) 0.104(3) Uani 1 1 d . . . . .
H35D H 0.691754 -0.193001 0.748627 0.124 Uiso 1 1 calc R U . . .
C36D C 0.7301(3) -0.1820(4) 0.7096(2) 0.074(2) Uani 1 1 d . . . . .
N41D N 0.7460(3) -0.0903(3) 0.69170(13) 0.0656(15) Uani 1 1 d . . . . .
N42D N 0.7351(3) -0.0300(3) 0.70105(15) 0.0713(16) Uani 1 1 d . . . . .
C43D C 0.7089(4) -0.0182(5) 0.7278(2) 0.089(3) Uani 1 1 d . . . . .
H43D H 0.698435 0.020992 0.738827 0.107 Uiso 1 1 calc R U . . .
C44D C 0.7000(4) -0.0721(5) 0.7362(2) 0.096(3) Uani 1 1 d . . . . .
H44D H 0.681861 -0.078552 0.753787 0.115 Uiso 1 1 calc R U . . .
C45D C 0.7233(3) -0.1160(4) 0.7134(2) 0.077(2) Uani 1 1 d . . . . .
C46D C 0.7521(4) 0.0147(3) 0.68333(17) 0.071(2) Uani 1 1 d . . . . .
H46G H 0.726655 0.049639 0.687894 0.085 Uiso 1 1 calc R U . . .
H46H H 0.742223 -0.005795 0.659921 0.085 Uiso 1 1 calc R U . . .
C51D C 0.9286(4) 0.1386(3) 0.66000(19) 0.073(2) Uani 1 1 d . . . . .
C52D C 0.8881(4) 0.1481(3) 0.63540(19) 0.077(2) Uani 1 1 d . . . . .
H52D H 0.903545 0.171610 0.622210 0.092 Uiso 1 1 calc R U . . .
C53D C 0.8262(4) 0.1256(4) 0.62847(19) 0.073(2) Uani 1 1 d . . . . .
H53D H 0.799855 0.134032 0.611055 0.087 Uiso 1 1 calc R U . . .
C54D C 0.8028(4) 0.0913(3) 0.64674(18) 0.075(2) Uani 1 1 d . . . . .
H54D H 0.759878 0.076076 0.642204 0.090 Uiso 1 1 calc R U . . .
C55D C 0.8430(3) 0.0777(3) 0.67309(17) 0.0646(19) Uani 1 1 d . . . . .
C56D C 0.9065(4) 0.1014(3) 0.67955(17) 0.072(2) Uani 1 1 d . . . . .
C61D C 0.8204(4) 0.0401(3) 0.69209(17) 0.069(2) Uani 1 1 d . . . . .
C62D C 0.8596(4) 0.0282(4) 0.71669(18) 0.079(2) Uani 1 1 d . . . . .
H62D H 0.844319 0.003843 0.729536 0.095 Uiso 1 1 calc R U . . .
C63D C 0.9232(4) 0.0523(4) 0.7230(2) 0.087(3) Uani 1 1 d . . . . .
H63D H 0.949903 0.044371 0.740395 0.105 Uiso 1 1 calc R U . . .
C64D C 0.9473(4) 0.0868(3) 0.70457(19) 0.082(2) Uani 1 1 d . . . . .
H64D H 0.990429 0.100685 0.708479 0.099 Uiso 1 1 calc R U . . .
N11E N 0.6929(3) -0.1743(3) 0.62683(15) 0.0662(15) Uani 1 1 d . . . . .
C12E C 0.6431(3) -0.1411(4) 0.62947(19) 0.073(2) Uani 1 1 d . . . . .
H12E H 0.647368 -0.103167 0.645867 0.087 Uiso 1 1 calc R U . . .
C13E C 0.5866(3) -0.1608(5) 0.6091(2) 0.082(2) Uani 1 1 d . . . . .
H13E H 0.552661 -0.136944 0.611661 0.099 Uiso 1 1 calc R U . . .
C14E C 0.5800(4) -0.2146(5) 0.5853(2) 0.084(2) Uani 1 1 d . . . . .
H14E H 0.541428 -0.228560 0.571198 0.100 Uiso 1 1 calc R U . . .
C15E C 0.6297(4) -0.2489(4) 0.5816(2) 0.080(2) Uani 1 1 d . . . . .
H15E H 0.626005 -0.285973 0.564709 0.096 Uiso 1 1 calc R U . . .
C16E C 0.6858(3) -0.2282(4) 0.60330(19) 0.072(2) Uani 1 1 d . . . . .
N21E N 0.7937(3) -0.2335(3) 0.62091(15) 0.0689(16) Uani 1 1 d . . . . .
N22E N 0.8332(3) -0.2778(3) 0.61689(19) 0.091(2) Uani 1 1 d . . . . .
C23E C 0.8046(5) -0.3322(5) 0.5965(3) 0.122(4) Uani 1 1 d . . . . .
H23E H 0.822849 -0.369569 0.589923 0.146 Uiso 1 1 calc R U . . .
C24E C 0.7459(4) -0.3229(5) 0.5876(3) 0.110(3) Uani 1 1 d . . . . .
H24E H 0.714210 -0.352777 0.573671 0.132 Uiso 1 1 calc R U . . .
C25E C 0.7397(3) -0.2623(4) 0.60238(19) 0.070(2) Uani 1 1 d . . . . .
C26E C 0.8992(3) -0.2643(4) 0.6317(2) 0.086(2) Uani 1 1 d . . . . .
H26I H 0.915508 -0.303300 0.634096 0.103 Uiso 1 1 calc R U . . .
H26J H 0.903426 -0.235478 0.653489 0.103 Uiso 1 1 calc R U . . .
N31E N 1.3206(2) -0.2789(2) 0.58468(12) 0.0500(12) Uani 1 1 d . . . . .
C32E C 1.3613(3) -0.3203(3) 0.57798(15) 0.0570(17) Uani 1 1 d . . . . .
H32E H 1.347304 -0.358848 0.562501 0.068 Uiso 1 1 calc R U . . .
C33E C 1.4232(3) -0.3088(3) 0.59285(17) 0.0610(18) Uani 1 1 d . . . . .
H33E H 1.450679 -0.339019 0.586968 0.073 Uiso 1 1 calc R U . . .
C34E C 1.4448(3) -0.2548(3) 0.61572(17) 0.0605(18) Uani 1 1 d . . . . .
H34E H 1.486811 -0.247301 0.626376 0.073 Uiso 1 1 calc R U . . .
C35E C 1.4038(3) -0.2109(3) 0.62305(15) 0.0572(17) Uani 1 1 d . . . . .
H35E H 1.417135 -0.172682 0.638963 0.069 Uiso 1 1 calc R U . . .
C36E C 1.3429(3) -0.2240(3) 0.60665(15) 0.0515(16) Uani 1 1 d . . . . .
N41E N 1.2388(2) -0.1979(2) 0.59549(12) 0.0549(13) Uani 1 1 d . . . . .
N42E N 1.2080(3) -0.1475(3) 0.60562(14) 0.0602(15) Uani 1 1 d . . . . .
C43E C 1.2450(3) -0.1015(3) 0.62838(17) 0.0607(18) Uani 1 1 d . . . . .
H43E H 1.233061 -0.062619 0.638823 0.073 Uiso 1 1 calc R U . . .
C44E C 1.3023(3) -0.1206(3) 0.63378(15) 0.0554(16) Uani 1 1 d . . . . .
H44E H 1.337898 -0.098143 0.648381 0.066 Uiso 1 1 calc R U . . .
C45E C 1.2972(3) -0.1807(3) 0.61299(15) 0.0548(16) Uani 1 1 d . . . . .
C46E C 1.1415(3) -0.1502(3) 0.59481(18) 0.067(2) Uani 1 1 d . . . . .
H46I H 1.130574 -0.175879 0.572222 0.081 Uiso 1 1 calc R U . . .
H46J H 1.130736 -0.107815 0.595408 0.081 Uiso 1 1 calc R U . . .
C51E C 0.9368(3) -0.2358(4) 0.6115(2) 0.080(2) Uani 1 1 d . . . . .
C52E C 0.9114(4) -0.2262(4) 0.5822(2) 0.087(3) Uani 1 1 d . . . . .
H52E H 0.868580 -0.238933 0.573864 0.105 Uiso 1 1 calc R U . . .
C53E C 0.9475(4) -0.1987(4) 0.5652(2) 0.089(3) Uani 1 1 d . . . . .
H53E H 0.928628 -0.192485 0.545317 0.107 Uiso 1 1 calc R U . . .
C54E C 1.0091(3) -0.1799(4) 0.57554(18) 0.074(2) Uani 1 1 d . . . . .
H54E H 1.032118 -0.159639 0.563419 0.088 Uiso 1 1 calc R U . . .
C55E C 1.0385(3) -0.1906(3) 0.60420(17) 0.0644(19) Uani 1 1 d . . . . .
C56E C 1.0024(3) -0.2184(4) 0.62302(18) 0.071(2) Uani 1 1 d . . . . .
C61E C 1.1045(3) -0.1771(3) 0.61544(17) 0.0616(18) Uani 1 1 d . . . . .
C62E C 1.1311(3) -0.1890(3) 0.64327(18) 0.0671(19) Uani 1 1 d . . . . .
H62E H 1.174746 -0.179788 0.650323 0.081 Uiso 1 1 calc R U . . .
C63E C 1.0936(4) -0.2152(3) 0.66172(18) 0.071(2) Uani 1 1 d . . . . .
H63E H 1.112442 -0.222895 0.681233 0.085 Uiso 1 1 calc R U . . .
C64E C 1.0316(4) -0.2294(4) 0.65197(19) 0.076(2) Uani 1 1 d . . . . .
H64E H 1.007458 -0.247013 0.664650 0.092 Uiso 1 1 calc R U . . .
N11F N 0.8714(3) -0.1286(3) 0.68117(14) 0.0628(15) Uani 1 1 d . . . . .
C12F C 0.8948(3) -0.1448(3) 0.70792(18) 0.070(2) Uani 1 1 d . . . . .
H12F H 0.867695 -0.167238 0.717306 0.084 Uiso 1 1 calc R U . . .
C13F C 0.9560(4) -0.1303(4) 0.7222(2) 0.079(2) Uani 1 1 d . . . . .
H13F H 0.970565 -0.141209 0.741513 0.095 Uiso 1 1 calc R U . . .
C14F C 0.9968(4) -0.0990(4) 0.7078(2) 0.078(2) Uani 1 1 d . . . . .
H14F H 1.039652 -0.089242 0.716724 0.093 Uiso 1 1 calc R U . . .
C15F C 0.9735(4) -0.0832(3) 0.68088(19) 0.074(2) Uani 1 1 d . . . . .
H15F H 1.000289 -0.062258 0.670654 0.089 Uiso 1 1 calc R U . . .
C16F C 0.9103(3) -0.0974(3) 0.66789(17) 0.0606(18) Uani 1 1 d . . . . .
N21F N 0.8197(3) -0.0920(3) 0.63072(13) 0.0626(15) Uani 1 1 d . . . . .
N22F N 0.8065(3) -0.0643(3) 0.60628(13) 0.0622(15) Uani 1 1 d . . . . .
C23F C 0.8583(4) -0.0347(4) 0.60062(19) 0.078(2) Uani 1 1 d . . . . .
H23F H 0.859904 -0.012545 0.584736 0.094 Uiso 1 1 calc R U . . .
C24F C 0.9073(4) -0.0423(4) 0.62158(19) 0.073(2) Uani 1 1 d . . . . .
H24F H 0.949738 -0.027369 0.623231 0.088 Uiso 1 1 calc R U . . .
C25F C 0.8817(3) -0.0775(3) 0.64048(17) 0.0648(18) Uani 1 1 d . . . . .
C26F C 0.7453(3) -0.0715(3) 0.58712(16) 0.0642(18) Uani 1 1 d . . . . .
H26K H 0.741353 -0.035710 0.577798 0.077 Uiso 1 1 calc R U . . .
H26L H 0.713807 -0.070962 0.601382 0.077 Uiso 1 1 calc R U . . .
N31F N 0.4870(2) -0.1985(2) 0.37213(12) 0.0503(13) Uani 1 1 d . . . . .
C32F C 0.4711(3) -0.1705(3) 0.34866(14) 0.0504(15) Uani 1 1 d . . . . .
H32F H 0.502854 -0.155134 0.338929 0.060 Uiso 1 1 calc R U . . .
C33F C 0.4097(3) -0.1633(3) 0.33820(16) 0.0603(17) Uani 1 1 d . . . . .
H33F H 0.399862 -0.142753 0.321804 0.072 Uiso 1 1 calc R U . . .
C34F C 0.3632(3) -0.1862(3) 0.35172(16) 0.0623(18) Uani 1 1 d . . . . .
H34F H 0.321067 -0.181690 0.344668 0.075 Uiso 1 1 calc R U . . .
C35F C 0.3782(3) -0.2156(3) 0.37554(17) 0.0596(17) Uani 1 1 d . . . . .
H35F H 0.347065 -0.231580 0.385363 0.072 Uiso 1 1 calc R U . . .
C36F C 0.4412(3) -0.2211(3) 0.38485(15) 0.0511(15) Uani 1 1 d . . . . .
N41F N 0.5232(2) -0.2424(2) 0.42232(12) 0.0489(12) Uani 1 1 d . . . . .
N42F N 0.5300(2) -0.2749(2) 0.44474(12) 0.0503(12) Uani 1 1 d . . . . .
C43F C 0.4738(3) -0.3008(3) 0.44784(15) 0.0558(16) Uani 1 1 d . . . . .
H43F H 0.466722 -0.324804 0.462420 0.067 Uiso 1 1 calc R U . . .
C44F C 0.4292(3) -0.2863(3) 0.42634(15) 0.0541(16) Uani 1 1 d . . . . .
H44F H 0.385665 -0.298180 0.422551 0.065 Uiso 1 1 calc R U . . .
C45F C 0.4628(3) -0.2497(3) 0.41114(15) 0.0511(15) Uani 1 1 d . . . . .
C46F C 0.5883(3) -0.2701(3) 0.46594(15) 0.0531(16) Uani 1 1 d . . . . .
H46K H 0.622497 -0.270183 0.453360 0.064 Uiso 1 1 calc R U . . .
H46L H 0.588961 -0.307127 0.474486 0.064 Uiso 1 1 calc R U . . .
C51F C 0.7315(3) -0.1306(3) 0.56020(15) 0.0557(16) Uani 1 1 d . . . . .
C52F C 0.7757(3) -0.1689(4) 0.55433(18) 0.072(2) Uani 1 1 d . . . . .
H52F H 0.815793 -0.158377 0.567239 0.086 Uiso 1 1 calc R U . . .
C53F C 0.7629(4) -0.2250(4) 0.52899(17) 0.078(2) Uani 1 1 d . . . . .
H53F H 0.794176 -0.251919 0.525461 0.093 Uiso 1 1 calc R U . . .
C54F C 0.7050(3) -0.2404(3) 0.50945(17) 0.0656(19) Uani 1 1 d . . . . .
H54F H 0.696692 -0.277855 0.492646 0.079 Uiso 1 1 calc R U . . .
C55F C 0.6581(3) -0.1998(3) 0.51462(15) 0.0506(15) Uani 1 1 d . . . . .
C56F C 0.6710(3) -0.1446(3) 0.53998(15) 0.0560(17) Uani 1 1 d . . . . .
C61F C 0.5995(3) -0.2127(3) 0.49374(14) 0.0484(15) Uani 1 1 d . . . . .
C62F C 0.5552(3) -0.1736(3) 0.50006(15) 0.0522(16) Uani 1 1 d . . . . .
H62F H 0.515668 -0.182702 0.486525 0.063 Uiso 1 1 calc R U . . .
C63F C 0.5667(3) -0.1210(3) 0.52577(16) 0.0594(17) Uani 1 1 d . . . . .
H63F H 0.534420 -0.095540 0.529960 0.071 Uiso 1 1 calc R U . . .
C64F C 0.6238(3) -0.1048(3) 0.54543(15) 0.0545(16) Uani 1 1 d . . . . .
H64F H 0.631540 -0.067523 0.562390 0.065 Uiso 1 1 calc R U . . .
N11G N 0.6077(3) 0.6018(3) 0.80473(14) 0.0640(15) Uani 1 1 d . . . . .
C12G C 0.6337(4) 0.6489(3) 0.7948(2) 0.079(2) Uani 1 1 d . . . . .
H12G H 0.644631 0.639501 0.773909 0.094 Uiso 1 1 calc R U . . .
C13G C 0.6451(5) 0.7095(4) 0.8131(2) 0.092(3) Uani 1 1 d . . . . .
H13G H 0.661971 0.741338 0.804833 0.111 Uiso 1 1 calc R U . . .
C14G C 0.6317(5) 0.7224(4) 0.8433(2) 0.098(3) Uani 1 1 d . . . . .
H14G H 0.641089 0.763536 0.856921 0.117 Uiso 1 1 calc R U . . .
C15G C 0.6044(4) 0.6765(4) 0.8546(2) 0.085(2) Uani 1 1 d . . . . .
H15G H 0.593932 0.685941 0.875586 0.102 Uiso 1 1 calc R U . . .
C16G C 0.5924(3) 0.6162(3) 0.83472(19) 0.068(2) Uani 1 1 d . . . . .
N21G N 0.5489(2) 0.5102(2) 0.82205(13) 0.0566(14) Uani 1 1 d . . . . .
N22G N 0.5174(2) 0.4729(2) 0.83672(13) 0.0563(14) Uani 1 1 d . . . . .
C23G C 0.5126(3) 0.5040(4) 0.86675(17) 0.069(2) Uani 1 1 d . . . . .
H23G H 0.493240 0.487744 0.881547 0.083 Uiso 1 1 calc R U . . .
C24G C 0.5408(4) 0.5638(3) 0.87251(18) 0.069(2) Uani 1 1 d . . . . .
H24G H 0.544911 0.596713 0.891637 0.083 Uiso 1 1 calc R U . . .
C25G C 0.5618(3) 0.5650(3) 0.84408(16) 0.0603(18) Uani 1 1 d . . . . .
C26G C 0.4960(3) 0.4076(3) 0.82090(17) 0.0610(18) Uani 1 1 d . . . . .
H26M H 0.482476 0.402930 0.797606 0.073 Uiso 1 1 calc R U . . .
H26N H 0.459296 0.395144 0.829724 0.073 Uiso 1 1 calc R U . . .
N31G N 0.4985(3) -0.0268(3) 0.83643(15) 0.0677(16) Uani 1 1 d . . . . .
C32G C 0.4704(4) -0.0664(4) 0.8506(2) 0.083(2) Uani 1 1 d . . . . .
H32G H 0.465761 -0.051819 0.872508 0.100 Uiso 1 1 calc R U . . .
C33G C 0.4487(4) -0.1266(4) 0.8343(2) 0.089(3) Uani 1 1 d . . . . .
H33G H 0.429479 -0.153322 0.844859 0.107 Uiso 1 1 calc R U . . .
C34G C 0.4551(5) -0.1483(4) 0.8019(3) 0.102(3) Uani 1 1 d . . . . .
H34G H 0.439807 -0.189821 0.790196 0.123 Uiso 1 1 calc R U . . .
C35G C 0.4837(4) -0.1089(3) 0.7870(2) 0.080(2) Uani 1 1 d . . . . .
H35G H 0.488393 -0.122236 0.765058 0.096 Uiso 1 1 calc R U . . .
C36G C 0.5053(4) -0.0487(3) 0.80585(19) 0.072(2) Uani 1 1 d . . . . .
N41G N 0.5558(3) 0.0544(3) 0.81171(14) 0.0627(15) Uani 1 1 d . . . . .
N42G N 0.5837(3) 0.0857(3) 0.79332(14) 0.0603(15) Uani 1 1 d . . . . .
C43G C 0.5787(3) 0.0489(3) 0.76254(18) 0.0678(19) Uani 1 1 d . . . . .
H43G H 0.592556 0.061468 0.745183 0.081 Uiso 1 1 calc R U . . .
C44G C 0.5508(4) -0.0082(3) 0.76065(18) 0.0673(19) Uani 1 1 d . . . . .
H44G H 0.542896 -0.043598 0.742556 0.081 Uiso 1 1 calc R U . . .
C45G C 0.5362(3) -0.0032(3) 0.79189(18) 0.0643(19) Uani 1 1 d . . . . .
C46G C 0.6072(3) 0.1510(3) 0.80556(17) 0.0627(18) Uani 1 1 d . . . . .
H46M H 0.642670 0.159764 0.794980 0.075 Uiso 1 1 calc R U . . .
H46N H 0.622710 0.160209 0.828994 0.075 Uiso 1 1 calc R U . . .
C51G C 0.5441(3) 0.3644(3) 0.82488(15) 0.0511(15) Uani 1 1 d . . . . .
C52G C 0.6002(3) 0.3856(3) 0.84310(16) 0.0604(18) Uani 1 1 d . . . . .
H52G H 0.609099 0.428661 0.853755 0.072 Uiso 1 1 calc R U . . .
C53G C 0.6465(3) 0.3459(3) 0.84694(18) 0.068(2) Uani 1 1 d . . . . .
H53G H 0.686247 0.362009 0.859519 0.082 Uiso 1 1 calc R U . . .
C54G C 0.6328(3) 0.2843(3) 0.83222(17) 0.0649(19) Uani 1 1 d . . . . .
H54G H 0.663993 0.257559 0.834275 0.078 Uiso 1 1 calc R U . . .
C55G C 0.5740(3) 0.2585(3) 0.81401(15) 0.0538(16) Uani 1 1 d . . . . .
C56G C 0.5284(3) 0.2999(3) 0.80987(15) 0.0527(16) Uani 1 1 d . . . . .
C61G C 0.5581(3) 0.1937(3) 0.79980(16) 0.0565(17) Uani 1 1 d . . . . .
C62G C 0.4998(3) 0.1715(3) 0.78185(15) 0.0584(17) Uani 1 1 d . . . . .
H62G H 0.489250 0.128221 0.772325 0.070 Uiso 1 1 calc R U . . .
C63G C 0.4564(3) 0.2126(3) 0.77768(16) 0.0602(18) Uani 1 1 d . . . . .
H63G H 0.416745 0.196698 0.765013 0.072 Uiso 1 1 calc R U . . .
C64G C 0.4693(3) 0.2741(3) 0.79111(15) 0.0563(17) Uani 1 1 d . . . . .
H64G H 0.438469 0.300673 0.788008 0.068 Uiso 1 1 calc R U . . .
N11H N 0.5717(2) 0.4137(2) 0.75851(12) 0.0528(13) Uani 1 1 d . . . . .
C12H C 0.5181(3) 0.3815(3) 0.73960(15) 0.0540(16) Uani 1 1 d . . . . .
H12H H 0.483967 0.403753 0.735341 0.065 Uiso 1 1 calc R U . . .
C13H C 0.5114(3) 0.3179(3) 0.72645(15) 0.0553(16) Uani 1 1 d . . . . .
H13H H 0.473255 0.297119 0.713601 0.066 Uiso 1 1 calc R U . . .
C14H C 0.5604(3) 0.2852(3) 0.73215(15) 0.0565(16) Uani 1 1 d . . . . .
H14H H 0.556504 0.241460 0.723431 0.068 Uiso 1 1 calc R U . . .
C15H C 0.6155(3) 0.3166(3) 0.75070(15) 0.0591(18) Uani 1 1 d . . . . .
H15H H 0.650069 0.294626 0.754539 0.071 Uiso 1 1 calc R U . . .
C16H C 0.6201(3) 0.3805(3) 0.76372(15) 0.0518(16) Uani 1 1 d . . . . .
N21H N 0.6729(2) 0.4770(2) 0.79769(12) 0.0555(13) Uani 1 1 d . . . . .
N22H N 0.7319(3) 0.5003(3) 0.81266(13) 0.0620(15) Uani 1 1 d . . . . .
C23H C 0.7704(4) 0.4557(4) 0.80823(19) 0.077(2) Uani 1 1 d . . . . .
H23H H 0.813511 0.461146 0.816673 0.092 Uiso 1 1 calc R U . . .
C24H C 0.7372(3) 0.4014(4) 0.78960(18) 0.072(2) Uani 1 1 d . . . . .
H24H H 0.751784 0.362171 0.782514 0.087 Uiso 1 1 calc R U . . .
C25H C 0.6760(3) 0.4169(3) 0.78332(15) 0.0549(16) Uani 1 1 d . . . . .
C26H C 0.7475(4) 0.5626(3) 0.83416(16) 0.0662(19) Uani 1 1 d . . . . .
H26O H 0.724285 0.591633 0.824593 0.079 Uiso 1 1 calc R U . . .
H26P H 0.792386 0.575313 0.835813 0.079 Uiso 1 1 calc R U . . .
N31H N 0.8918(3) 0.8239(3) 1.06207(16) 0.0767(18) Uani 1 1 d . . . . .
C32H C 0.9435(4) 0.8485(4) 1.0839(2) 0.094(3) Uani 1 1 d . . . . .
H32H H 0.976817 0.824116 1.085918 0.113 Uiso 1 1 calc R U . . .
C33H C 0.9490(5) 0.9091(4) 1.1037(2) 0.097(3) Uani 1 1 d . . . . .
H33H H 0.985889 0.925427 1.118922 0.117 Uiso 1 1 calc R U . . .
C34H C 0.9016(5) 0.9451(4) 1.1013(2) 0.095(3) Uani 1 1 d . . . . .
H34H H 0.904641 0.986176 1.114872 0.114 Uiso 1 1 calc R U . . .
C35H C 0.8499(4) 0.9202(4) 1.07891(19) 0.081(2) Uani 1 1 d . . . . .
H35H H 0.816522 0.944298 1.076345 0.097 Uiso 1 1 calc R U . . .
C36H C 0.8457(4) 0.8604(4) 1.06003(18) 0.070(2) Uani 1 1 d . . . . .
N41H N 0.7921(3) 0.7717(3) 1.01971(14) 0.0669(15) Uani 1 1 d . . . . .
N42H N 0.7365(3) 0.7559(3) 1.00019(15) 0.0760(17) Uani 1 1 d . . . . .
C43H C 0.7028(4) 0.8044(4) 1.0041(2) 0.082(2) Uani 1 1 d . . . . .
H43H H 0.662411 0.804566 0.992678 0.099 Uiso 1 1 calc R U . . .
C44H C 0.7365(4) 0.8533(4) 1.02735(19) 0.079(2) Uani 1 1 d . . . . .
H44H H 0.724818 0.893503 1.035567 0.095 Uiso 1 1 calc R U . . .
C45H C 0.7912(4) 0.8305(3) 1.03603(17) 0.0654(19) Uani 1 1 d . . . . .
C46H C 0.7189(4) 0.6959(4) 0.97734(18) 0.077(2) Uani 1 1 d . . . . .
H46O H 0.673376 0.685506 0.974817 0.093 Uiso 1 1 calc R U . . .
H46P H 0.739090 0.664374 0.986229 0.093 Uiso 1 1 calc R U . . .
C51H C 0.7331(3) 0.5682(3) 0.86790(16) 0.0638(19) Uani 1 1 d . . . . .
C52H C 0.7131(3) 0.5169(4) 0.87659(18) 0.071(2) Uani 1 1 d . . . . .
H52H H 0.709327 0.477264 0.861582 0.086 Uiso 1 1 calc R U . . .
C53H C 0.6979(4) 0.5214(4) 0.90747(19) 0.074(2) Uani 1 1 d . . . . .
H53H H 0.684372 0.484924 0.913158 0.089 Uiso 1 1 calc R U . . .
C54H C 0.7026(3) 0.5777(4) 0.92902(19) 0.072(2) Uani 1 1 d . . . . .
H54H H 0.690114 0.580662 0.949323 0.087 Uiso 1 1 calc R U . . .
C55H C 0.7259(3) 0.6325(3) 0.92168(18) 0.0652(19) Uani 1 1 d . . . . .
C56H C 0.7417(3) 0.6268(3) 0.89029(17) 0.0663(19) Uani 1 1 d . . . . .
C61H C 0.7357(4) 0.6920(4) 0.94471(17) 0.073(2) Uani 1 1 d . . . . .
C62H C 0.7586(4) 0.7429(4) 0.9362(2) 0.082(2) Uani 1 1 d . . . . .
H62H H 0.763500 0.782683 0.951181 0.098 Uiso 1 1 calc R U . . .
C63H C 0.7752(4) 0.7369(4) 0.9052(2) 0.086(2) Uani 1 1 d . . . . .
H63H H 0.792467 0.772700 0.900174 0.103 Uiso 1 1 calc R U . . .
C64H C 0.7669(4) 0.6820(3) 0.88302(18) 0.074(2) Uani 1 1 d . . . . .
H64H H 0.777702 0.679442 0.862378 0.089 Uiso 1 1 calc R U . . .
N11I N 0.6292(3) 0.5223(2) 0.74035(13) 0.0632(15) Uani 1 1 d . . . . .
C12I C 0.6881(4) 0.5213(3) 0.73638(18) 0.076(2) Uani 1 1 d . . . . .
H12I H 0.716596 0.512267 0.752803 0.091 Uiso 1 1 calc R U . . .
C13I C 0.7114(4) 0.5325(4) 0.7100(2) 0.091(3) Uani 1 1 d . . . . .
H13I H 0.753727 0.529660 0.707991 0.110 Uiso 1 1 calc R U . . .
C14I C 0.6702(6) 0.5479(4) 0.6870(2) 0.091(3) Uani 1 1 d . . . . .
H14I H 0.684288 0.557153 0.668882 0.109 Uiso 1 1 calc R U . . .
C15I C 0.6099(5) 0.5500(4) 0.69003(18) 0.086(3) Uani 1 1 d . . . . .
H15I H 0.581507 0.560513 0.674087 0.104 Uiso 1 1 calc R U . . .
C16I C 0.5896(4) 0.5366(3) 0.71677(16) 0.068(2) Uani 1 1 d . . . . .
N21I N 0.5125(3) 0.5257(2) 0.74896(14) 0.0643(15) Uani 1 1 d . . . . .
N22I N 0.4501(3) 0.5260(3) 0.74631(15) 0.0773(18) Uani 1 1 d . . . . .
C23I C 0.4245(5) 0.5368(4) 0.7190(2) 0.101(3) Uani 1 1 d . . . . .
H23I H 0.381845 0.540230 0.712488 0.122 Uiso 1 1 calc R U . . .
C24I C 0.4719(5) 0.5420(5) 0.7018(2) 0.108(3) Uani 1 1 d . . . . .
H24I H 0.468428 0.548290 0.680803 0.129 Uiso 1 1 calc R U . . .
C25I C 0.5262(4) 0.5361(3) 0.72169(18) 0.076(2) Uani 1 1 d . . . . .
C26I C 0.4169(4) 0.5210(3) 0.77303(19) 0.074(2) Uani 1 1 d . . . . .
H26Q H 0.434095 0.489411 0.783090 0.089 Uiso 1 1 calc R U . . .
H26R H 0.372445 0.506838 0.764283 0.089 Uiso 1 1 calc R U . . .
N31I N 0.1472(3) 0.6745(3) 0.92749(16) 0.0810(18) Uani 1 1 d . . . . .
C32I C 0.0859(5) 0.6694(4) 0.9292(3) 0.102(3) Uani 1 1 d . . . . .
H32I H 0.057569 0.679566 0.913143 0.123 Uiso 1 1 calc R U . . .
C33I C 0.0632(5) 0.6502(4) 0.9534(3) 0.112(4) Uani 1 1 d . . . . .
H33I H 0.019700 0.646497 0.953406 0.135 Uiso 1 1 calc R U . . .
C34I C 0.1023(6) 0.6361(4) 0.9776(3) 0.108(3) Uani 1 1 d . . . . .
H34I H 0.086621 0.622734 0.994328 0.130 Uiso 1 1 calc R U . . .
C35I C 0.1651(5) 0.6422(4) 0.9768(2) 0.085(2) Uani 1 1 d . . . . .
H35I H 0.193719 0.633124 0.993127 0.102 Uiso 1 1 calc R U . . .
C36I C 0.1865(4) 0.6620(3) 0.9516(2) 0.079(2) Uani 1 1 d . . . . .
N41I N 0.2678(3) 0.6847(3) 0.92310(15) 0.0721(16) Uani 1 1 d . . . . .
N42I N 0.3307(3) 0.6873(3) 0.92742(16) 0.0779(18) Uani 1 1 d . . . . .
C43I C 0.3527(4) 0.6717(4) 0.9547(2) 0.087(3) Uani 1 1 d . . . . .
H43I H 0.394967 0.669588 0.962737 0.105 Uiso 1 1 calc R U . . .
C44I C 0.3031(5) 0.6595(4) 0.9685(2) 0.088(3) Uani 1 1 d . . . . .
H44I H 0.303646 0.647614 0.988003 0.105 Uiso 1 1 calc R U . . .
C45I C 0.2525(4) 0.6680(4) 0.94859(19) 0.072(2) Uani 1 1 d . . . . .
C46I C 0.3668(4) 0.6951(4) 0.9032(2) 0.088(2) Uani 1 1 d . . . . .
H46Q H 0.409232 0.714220 0.913901 0.106 Uiso 1 1 calc R U . . .
H46R H 0.347815 0.724025 0.891786 0.106 Uiso 1 1 calc R U . . .
C51I C 0.4225(4) 0.5815(3) 0.79817(19) 0.073(2) Uani 1 1 d . . . . .
C52I C 0.4486(4) 0.6365(3) 0.7949(2) 0.077(2) Uani 1 1 d . . . . .
H52I H 0.465165 0.637620 0.776029 0.093 Uiso 1 1 calc R U . . .
C53I C 0.4507(4) 0.6907(4) 0.8194(2) 0.081(2) Uani 1 1 d . . . . .
H53I H 0.469654 0.728423 0.816945 0.098 Uiso 1 1 calc R U . . .
C54I C 0.4270(4) 0.6920(4) 0.8464(2) 0.078(2) Uani 1 1 d . . . . .
H54I H 0.429392 0.730067 0.862564 0.094 Uiso 1 1 calc R U . . .
C55I C 0.3981(4) 0.6358(3) 0.8508(2) 0.076(2) Uani 1 1 d . . . . .
C56I C 0.3971(4) 0.5801(3) 0.8270(2) 0.071(2) Uani 1 1 d . . . . .
C61I C 0.3711(4) 0.6351(4) 0.8788(2) 0.074(2) Uani 1 1 d . . . . .
C62I C 0.3506(4) 0.5791(4) 0.8838(2) 0.086(2) Uani 1 1 d . . . . .
H62I H 0.336063 0.578268 0.903266 0.103 Uiso 1 1 calc R U . . .
C63I C 0.3513(4) 0.5226(4) 0.8598(2) 0.084(2) Uani 1 1 d . . . . .
C64I C 0.3725(4) 0.5230(3) 0.8319(2) 0.077(2) Uani 1 1 d . . . . .
H64I H 0.370998 0.485185 0.815737 0.092 Uiso 1 1 calc R U . . .
N11J N 0.9648(3) 0.7135(3) 1.04545(16) 0.0770(17) Uani 1 1 d . . . . .
C12J C 1.0186(4) 0.7257(4) 1.0354(2) 0.087(2) Uani 1 1 d . . . . .
H12J H 1.017911 0.745185 1.018325 0.104 Uiso 1 1 calc R U . . .
C13J C 1.0742(4) 0.7110(4) 1.0487(2) 0.087(2) Uani 1 1 d . . . . .
H13J H 1.110694 0.718937 1.040264 0.105 Uiso 1 1 calc R U . . .
C14J C 1.0776(4) 0.6844(4) 1.0746(3) 0.092(3) Uani 1 1 d . . . . .
H14J H 1.115840 0.674390 1.084278 0.111 Uiso 1 1 calc R U . . .
C15J C 1.0230(5) 0.6734(4) 1.0853(2) 0.087(2) Uani 1 1 d . . . . .
H15J H 1.023245 0.655626 1.102912 0.104 Uiso 1 1 calc R U . . .
C16J C 0.9669(4) 0.6880(3) 1.0706(2) 0.076(2) Uani 1 1 d . . . . .
N21J N 0.8574(3) 0.6925(3) 1.06463(14) 0.0647(15) Uani 1 1 d . . . . .
N22J N 0.8096(3) 0.6770(3) 1.07943(14) 0.0684(16) Uani 1 1 d . . . . .
C23J C 0.8319(4) 0.6565(3) 1.10530(19) 0.075(2) Uani 1 1 d . . . . .
H23J H 0.807819 0.645298 1.119902 0.090 Uiso 1 1 calc R U . . .
C24J C 0.8937(5) 0.6545(4) 1.10692(19) 0.083(2) Uani 1 1 d . . . . .
H24J H 0.921150 0.640352 1.121843 0.099 Uiso 1 1 calc R U . . .
C25J C 0.9086(4) 0.6787(3) 1.08108(18) 0.069(2) Uani 1 1 d . . . . .
C26J C 0.7482(4) 0.6918(3) 1.07098(18) 0.071(2) Uani 1 1 d . . . . .
H26S H 0.718337 0.661903 1.076133 0.085 Uiso 1 1 calc R U . . .
H26T H 0.739432 0.686429 1.047400 0.085 Uiso 1 1 calc R U . . .
N31J N 0.3879(3) 0.9481(3) 1.11925(16) 0.0705(16) Uani 1 1 d . . . . .
C32J C 0.3334(4) 0.9506(4) 1.1302(2) 0.085(2) Uani 1 1 d . . . . .
H32J H 0.331662 0.944194 1.150835 0.102 Uiso 1 1 calc R U . . .
C33J C 0.2800(4) 0.9620(4) 1.1125(2) 0.093(3) Uani 1 1 d . . . . .
H33J H 0.242705 0.965241 1.121232 0.112 Uiso 1 1 calc R U . . .
C34J C 0.2815(5) 0.9688(4) 1.0812(3) 0.102(3) Uani 1 1 d . . . . .
H34J H 0.244946 0.974845 1.068217 0.122 Uiso 1 1 calc R U . . .
C35J C 0.3351(5) 0.9664(4) 1.0704(2) 0.088(3) Uani 1 1 d . . . . .
H35J H 0.337366 0.971918 1.049624 0.106 Uiso 1 1 calc R U . . .
C36J C 0.3883(4) 0.9559(3) 1.0894(2) 0.074(2) Uani 1 1 d . . . . .
N41J N 0.4952(3) 0.9396(3) 1.09821(15) 0.0699(16) Uani 1 1 d . . . . .
N42J N 0.5459(3) 0.9464(3) 1.08424(16) 0.0797(18) Uani 1 1 d . . . . .
C43J C 0.5307(6) 0.9630(5) 1.0560(2) 0.108(3) Uani 1 1 d . . . . .
H43J H 0.558047 0.968883 1.041663 0.130 Uiso 1 1 calc R U . . .
C44J C 0.4703(6) 0.9693(4) 1.0527(2) 0.100(3) Uani 1 1 d . . . . .
H44J H 0.446498 0.982090 1.035878 0.120 Uiso 1 1 calc R U . . .
C45J C 0.4483(4) 0.9534(3) 1.07877(19) 0.075(2) Uani 1 1 d . . . . .
C46J C 0.6057(4) 0.9310(4) 1.0966(2) 0.082(2) Uani 1 1 d . . . . .
H46S H 0.610259 0.939553 1.120353 0.098 Uiso 1 1 calc R U . . .
H46T H 0.638653 0.958055 1.091697 0.098 Uiso 1 1 calc R U . . .
C51J C 0.7372(4) 0.7566(3) 1.08772(18) 0.071(2) Uani 1 1 d . . . . .
C52J C 0.7817(4) 0.7947(4) 1.11153(18) 0.078(2) Uani 1 1 d . . . . .
H52J H 0.819794 0.779630 1.117682 0.094 Uiso 1 1 calc R U . . .
C53J C 0.7717(4) 0.8561(4) 1.12708(19) 0.081(2) Uani 1 1 d . . . . .
H53J H 0.802253 0.881496 1.143970 0.098 Uiso 1 1 calc R U . . .
C54J C 0.7180(4) 0.8783(4) 1.11761(19) 0.077(2) Uani 1 1 d . . . . .
H54J H 0.712117 0.919943 1.127472 0.092 Uiso 1 1 calc R U . . .
C55J C 0.6710(4) 0.8408(3) 1.09345(17) 0.0667(19) Uani 1 1 d . . . . .
C56J C 0.6792(4) 0.7787(4) 1.07881(17) 0.0685(19) Uani 1 1 d . . . . .
C61J C 0.6150(4) 0.8621(4) 1.08232(18) 0.072(2) Uani 1 1 d . . . . .
C62J C 0.5719(4) 0.8245(4) 1.0583(2) 0.088(2) Uani 1 1 d . . . . .
H62J H 0.535874 0.840786 1.050323 0.105 Uiso 1 1 calc R U . . .
C63J C 0.5793(4) 0.7630(4) 1.0451(2) 0.088(2) Uani 1 1 d . . . . .
H63J H 0.547736 0.737200 1.028937 0.105 Uiso 1 1 calc R U . . .
C64J C 0.6323(4) 0.7390(4) 1.05532(18) 0.080(2) Uani 1 1 d . . . . .
H64J H 0.637294 0.696603 1.046706 0.096 Uiso 1 1 calc R U . . .
N11K N 0.5557(3) 0.9028(3) 1.16142(14) 0.0682(16) Uani 1 1 d . . . . .
C12K C 0.6031(4) 0.9393(4) 1.1810(2) 0.081(2) Uani 1 1 d . . . . .
H12K H 0.600033 0.982613 1.187705 0.097 Uiso 1 1 calc R U . . .
C13K C 0.6579(4) 0.9173(6) 1.1924(2) 0.098(3) Uani 1 1 d . . . . .
H13K H 0.691663 0.944954 1.205991 0.117 Uiso 1 1 calc R U . . .
C14K C 0.6610(5) 0.8549(6) 1.1832(3) 0.105(3) Uani 1 1 d . . . . .
H14K H 0.697133 0.838375 1.190790 0.126 Uiso 1 1 calc R U . . .
C15K C 0.6126(5) 0.8160(5) 1.1632(2) 0.093(3) Uani 1 1 d . . . . .
H15K H 0.614643 0.772513 1.156482 0.111 Uiso 1 1 calc R U . . .
C16K C 0.5604(4) 0.8415(4) 1.15278(18) 0.072(2) Uani 1 1 d . . . . .
N21K N 0.4544(3) 0.8307(3) 1.12485(14) 0.0687(16) Uani 1 1 d . . . . .
N22K N 0.4104(4) 0.7823(3) 1.10783(15) 0.0795(19) Uani 1 1 d . . . . .
C23K C 0.4341(6) 0.7281(4) 1.1051(2) 0.097(3) Uani 1 1 d . . . . .
H23K H 0.412211 0.688570 1.094017 0.117 Uiso 1 1 calc R U . . .
C24K C 0.4938(5) 0.7379(4) 1.1206(2) 0.090(3) Uani 1 1 d . . . . .
H24K H 0.521522 0.707948 1.122743 0.108 Uiso 1 1 calc R U . . .
C25K C 0.5050(4) 0.8036(3) 1.13268(18) 0.073(2) Uani 1 1 d . . . . .
C26K C 0.3531(4) 0.7908(4) 1.09003(17) 0.082(2) Uani 1 1 d . . . . .
H26U H 0.337071 0.827892 1.102554 0.098 Uiso 1 1 calc R U . . .
H26V H 0.322489 0.754446 1.087651 0.098 Uiso 1 1 calc R U . . .
N31K N 0.1036(5) 0.7114(4) 0.8651(3) 0.170(2) Uani 1 1 d . . . . .
C32K C 0.0650(5) 0.6685(5) 0.8423(3) 0.170(2) Uani 1 1 d . . . . .
H32K H 0.078389 0.628619 0.835299 0.204 Uiso 1 1 calc R U . . .
C33K C 0.0073(6) 0.6775(5) 0.8283(3) 0.170(2) Uani 1 1 d . . . . .
H33K H -0.017289 0.645668 0.811429 0.204 Uiso 1 1 calc R U . . .
C34K C -0.0150(6) 0.7374(5) 0.8402(3) 0.170(2) Uani 1 1 d . . . . .
H34K H -0.055826 0.744804 0.832522 0.204 Uiso 1 1 calc R U . . .
C35K C 0.0255(6) 0.7830(5) 0.8629(3) 0.170(2) Uani 1 1 d . . . . .
H35K H 0.013994 0.823367 0.870884 0.204 Uiso 1 1 calc R U . . .
C36K C 0.0849(6) 0.7672(6) 0.8738(3) 0.170(2) Uani 1 1 d . . . . .
N41K N 0.1801(3) 0.7933(3) 0.91158(17) 0.090(2) Uani 1 1 d . . . . .
N42K N 0.2140(4) 0.8448(3) 0.93313(17) 0.088(2) Uani 1 1 d . . . . .
C43K C 0.1843(5) 0.8949(4) 0.9343(2) 0.098(3) Uani 1 1 d . . . . .
H43K H 0.199083 0.935617 0.947467 0.117 Uiso 1 1 calc R U . . .
C44K C 0.1291(5) 0.8781(4) 0.9135(3) 0.109(3) Uani 1 1 d . . . . .
H44K H 0.097761 0.903650 0.909512 0.131 Uiso 1 1 calc R U . . .
C45K C 0.1291(5) 0.8131(5) 0.8991(3) 0.110(3) Uani 1 1 d . . . . .
C46K C 0.2705(4) 0.8387(4) 0.95300(19) 0.088(3) Uani 1 1 d . . . . .
H46U H 0.299633 0.876930 0.957094 0.105 Uiso 1 1 calc R U . . .
H46V H 0.290175 0.803570 0.941147 0.105 Uiso 1 1 calc R U . . .
C51K C 0.3579(5) 0.7988(4) 1.05672(18) 0.077(2) Uani 1 1 d . . . . .
C52K C 0.4127(5) 0.7939(4) 1.0463(2) 0.086(2) Uani 1 1 d . . . . .
H52K H 0.446797 0.784237 1.059635 0.103 Uiso 1 1 calc R U . . .
C53K C 0.4213(5) 0.8029(4) 1.0155(2) 0.090(3) Uani 1 1 d . . . . .
H53K H 0.460519 0.799622 1.008730 0.108 Uiso 1 1 calc R U . . .
C54K C 0.3727(5) 0.8161(4) 0.9963(2) 0.087(3) Uani 1 1 d . . . . .
H54K H 0.378251 0.823425 0.976212 0.105 Uiso 1 1 calc R U . . .
C55K C 0.3132(5) 0.8192(4) 1.0060(2) 0.083(2) Uani 1 1 d . . . . .
C56K C 0.3050(5) 0.8089(3) 1.0366(2) 0.082(2) Uani 1 1 d . . . . .
C61K C 0.2603(5) 0.8278(4) 0.9855(2) 0.089(3) Uani 1 1 d . . . . .
C62K C 0.2023(5) 0.8275(4) 0.9948(2) 0.092(3) Uani 1 1 d . . . . .
H62K H 0.166991 0.832108 0.980462 0.110 Uiso 1 1 calc R U . . .
C63K C 0.1958(5) 0.8203(4) 1.0252(2) 0.098(3) Uani 1 1 d . . . . .
H63K H 0.156501 0.822554 1.031989 0.118 Uiso 1 1 calc R U . . .
C64K C 0.2463(5) 0.8100(4) 1.0453(2) 0.097(3) Uani 1 1 d . . . . .
H64K H 0.240878 0.803526 1.065582 0.117 Uiso 1 1 calc R U . . .
N11L N 0.2355(4) 0.7185(3) 0.85613(17) 0.092(2) Uani 1 1 d . . . . .
C12L C 0.2556(5) 0.7770(4) 0.8555(2) 0.112(4) Uani 1 1 d . . . . .
H12L H 0.249928 0.811977 0.872040 0.135 Uiso 1 1 calc R U . . .
C13L C 0.2853(5) 0.7845(5) 0.8297(3) 0.106(3) Uani 1 1 d . . . . .
H13L H 0.300267 0.824944 0.829011 0.127 Uiso 1 1 calc R U . . .
C14L C 0.2928(4) 0.7341(5) 0.8058(3) 0.101(3) Uani 1 1 d . . . . .
H14L H 0.312639 0.739698 0.788543 0.122 Uiso 1 1 calc R U . . .
C15L C 0.2710(4) 0.6734(4) 0.8066(2) 0.089(3) Uani 1 1 d . . . . .
H15L H 0.275124 0.637900 0.789997 0.107 Uiso 1 1 calc R U . . .
C16L C 0.2433(4) 0.6683(4) 0.8327(2) 0.082(2) Uani 1 1 d . . . . .
N21L N 0.1842(3) 0.6093(3) 0.85966(15) 0.0769(18) Uani 1 1 d . . . . .
N22L N 0.1595(3) 0.5497(3) 0.85457(16) 0.082(2) Uani 1 1 d . . . . .
C23L C 0.1774(4) 0.5132(4) 0.8290(2) 0.092(3) Uani 1 1 d . . . . .
H23L H 0.166096 0.469597 0.821122 0.110 Uiso 1 1 calc R U . . .
C24L C 0.2152(4) 0.5485(4) 0.8156(2) 0.089(3) Uani 1 1 d . . . . .
H24L H 0.234985 0.535328 0.797377 0.107 Uiso 1 1 calc R U . . .
C25L C 0.2167(4) 0.6093(4) 0.8359(2) 0.086(3) Uani 1 1 d . . . . .
C26L C 0.1228(4) 0.5315(4) 0.87674(18) 0.078(2) Uani 1 1 d . . . . .
H26W H 0.090866 0.496727 0.864599 0.093 Uiso 1 1 calc R U . . .
H26X H 0.101082 0.566870 0.886620 0.093 Uiso 1 1 calc R U . . .
N31L N 0.0905(3) 0.2274(3) 1.00757(19) 0.086(2) Uani 1 1 d . . . . .
C32L C 0.0727(5) 0.1671(4) 1.0054(3) 0.123(4) Uani 1 1 d . . . . .
H32L H 0.074110 0.136148 0.986076 0.148 Uiso 1 1 calc R U . . .
C33L C 0.0518(6) 0.1499(6) 1.0315(4) 0.148(5) Uani 1 1 d . . . . .
H33L H 0.039761 0.107335 1.029626 0.178 Uiso 1 1 calc R U . . .
C34L C 0.0488(6) 0.1926(6) 1.0590(3) 0.122(4) Uani 1 1 d . . . . .
H34L H 0.033115 0.180678 1.076068 0.146 Uiso 1 1 calc R U . . .
C35L C 0.0690(5) 0.2544(5) 1.0622(2) 0.101(3) Uani 1 1 d . . . . .
H35L H 0.068794 0.285543 1.081557 0.121 Uiso 1 1 calc R U . . .
C36L C 0.0894(4) 0.2691(4) 1.0357(2) 0.080(2) Uani 1 1 d . . . . .
N41L N 0.1347(3) 0.3432(3) 1.01188(14) 0.0668(15) Uani 1 1 d . . . . .
N42L N 0.1543(3) 0.4049(3) 1.02094(14) 0.0696(16) Uani 1 1 d . . . . .
C43L C 0.1439(4) 0.4326(4) 1.05055(19) 0.073(2) Uani 1 1 d . . . . .
H43L H 0.154293 0.475238 1.061693 0.088 Uiso 1 1 calc R U . . .
C44L C 0.1160(4) 0.3884(4) 1.06146(19) 0.078(2) Uani 1 1 d . . . . .
H44L H 0.101912 0.393635 1.081539 0.094 Uiso 1 1 calc R U . . .
C45L C 0.1119(3) 0.3332(4) 1.03705(19) 0.071(2) Uani 1 1 d . . . . .
C46L C 0.1862(3) 0.4348(3) 1.00098(17) 0.0677(19) Uani 1 1 d . . . . .
H46W H 0.212375 0.405366 0.989659 0.081 Uiso 1 1 calc R U . . .
H46X H 0.214272 0.470968 1.015183 0.081 Uiso 1 1 calc R U . . .
C51L C 0.1630(4) 0.5116(3) 0.90342(19) 0.074(2) Uani 1 1 d . . . . .
C52L C 0.2254(4) 0.5094(4) 0.9038(2) 0.083(2) Uani 1 1 d . . . . .
H52L H 0.243781 0.518322 0.886682 0.100 Uiso 1 1 calc R U . . .
C53L C 0.2622(4) 0.4942(4) 0.9292(2) 0.079(2) Uani 1 1 d . . . . .
H53L H 0.305826 0.495603 0.929860 0.095 Uiso 1 1 calc R U . . .
C54L C 0.2369(4) 0.4777(4) 0.95266(19) 0.074(2) Uani 1 1 d . . . . .
H54L H 0.262457 0.466000 0.969261 0.088 Uiso 1 1 calc R U . . .
C55L C 0.1723(4) 0.4776(3) 0.95264(18) 0.0677(19) Uani 1 1 d . . . . .
C56L C 0.1338(4) 0.4953(3) 0.92776(18) 0.0660(19) Uani 1 1 d . . . . .
C61L C 0.1448(4) 0.4568(3) 0.97618(18) 0.068(2) Uani 1 1 d . . . . .
C62L C 0.0810(4) 0.4561(3) 0.9761(2) 0.075(2) Uani 1 1 d . . . . .
H62L H 0.062620 0.443092 0.992199 0.090 Uiso 1 1 calc R U . . .
C63L C 0.0444(4) 0.4751(3) 0.95155(19) 0.075(2) Uani 1 1 d . . . . .
H63L H 0.001067 0.475362 0.951498 0.089 Uiso 1 1 calc R U . . .
C64L C 0.0693(4) 0.4931(3) 0.9281(2) 0.075(2) Uani 1 1 d . . . . .
H64L H 0.042930 0.504276 0.911580 0.090 Uiso 1 1 calc R U . . .
Br1M Br 0.88833(6) -0.19410(5) 0.78364(3) 0.0801(3) Uani 0.7 1 d . . P . .
Br2M Br 1.06251(6) -0.06467(7) 0.79592(3) 0.0965(4) Uani 0.7 1 d . . P . .
Br3M Br 1.06644(6) 0.19904(7) 0.83530(4) 0.1054(5) Uani 0.7 1 d . . P . .
Br4M Br 0.66222(6) -0.10835(5) 0.81635(3) 0.0801(3) Uani 0.7 1 d . . P . .
C11M C 0.7794(6) -0.1433(5) 0.8041(2) 0.070(3) Uani 0.7 1 d . . P . .
C12M C 0.8419(5) -0.1286(5) 0.7975(2) 0.065(3) Uani 0.7 1 d . . P . .
C13M C 0.8667(5) -0.0686(5) 0.8028(2) 0.064(3) Uani 0.7 1 d . . P . .
O14M O 0.9286(3) -0.0583(3) 0.80001(16) 0.0735(19) Uani 0.7 1 d . . P . .
C15M C 0.9591(5) 0.0022(6) 0.8074(3) 0.073(3) Uani 0.7 1 d . . P . .
C16M C 1.0194(5) 0.0056(5) 0.8064(2) 0.071(3) Uani 0.7 1 d . . P . .
C17M C 1.0586(7) 0.0642(7) 0.8121(3) 0.094(4) Uani 0.7 1 d . . P . .
C18M C 1.0215(6) 0.1186(6) 0.8228(3) 0.091(4) Uani 0.7 1 d . . P . .
C19M C 0.9610(6) 0.1133(6) 0.8250(3) 0.081(4) Uani 0.7 1 d . . P . .
H19M H 0.941417 0.149798 0.831552 0.098 Uiso 0.7 1 calc R U P . .
C20M C 0.9254(5) 0.0539(5) 0.8176(3) 0.072(3) Uani 0.7 1 d . . P . .
C21M C 0.8652(5) 0.0428(5) 0.8219(2) 0.066(3) Uani 0.7 1 d . . P . .
C22M C 0.8346(5) -0.0167(4) 0.8132(2) 0.056(2) Uani 0.7 1 d . . P . .
C23M C 0.7724(5) -0.0316(4) 0.8165(2) 0.060(3) Uani 0.7 1 d . . P . .
H23M H 0.747840 0.001506 0.822060 0.072 Uiso 0.7 1 calc R U P . .
C24M C 0.7460(5) -0.0899(5) 0.8123(2) 0.068(3) Uani 0.7 1 d . . P . .
O25M O 0.7581(4) -0.1984(3) 0.80120(18) 0.080(2) Uani 0.7 1 d . . P . .
O28M O 1.1139(4) 0.0719(4) 0.8112(2) 0.113(3) Uani 0.7 1 d . . P . .
C31M C 0.8342(5) 0.1001(5) 0.8352(3) 0.070(3) Uani 0.7 1 d . . P . .
C32M C 0.8431(5) 0.1304(5) 0.8689(3) 0.065(3) Uani 0.7 1 d . . P . .
C33M C 0.8192(5) 0.1859(5) 0.8792(3) 0.068(3) Uani 0.7 1 d . . P . .
H33M H 0.825405 0.205278 0.901646 0.082 Uiso 0.7 1 calc R U P . .
C34M C 0.7871(4) 0.2145(5) 0.8587(2) 0.061(3) Uani 0.7 1 d . . P . .
H34M H 0.771413 0.252860 0.866503 0.074 Uiso 0.7 1 calc R U P . .
C35M C 0.7784(6) 0.1837(6) 0.8251(3) 0.083(3) Uani 0.7 1 d . . P . .
H35M H 0.757448 0.202737 0.810063 0.100 Uiso 0.7 1 calc R U P . .
C36M C 0.7996(5) 0.1270(5) 0.8140(2) 0.073(3) Uani 0.7 1 d . . P . .
H36M H 0.790571 0.106149 0.791622 0.088 Uiso 0.7 1 calc R U P . .
C37M C 0.8778(5) 0.1034(5) 0.8937(3) 0.062(3) Uani 0.7 1 d . . P . .
O38M O 0.9005(4) 0.1375(4) 0.91967(19) 0.082(2) Uani 0.7 1 d . . P . .
O39M O 0.8812(4) 0.0463(4) 0.88576(18) 0.083(2) Uani 0.7 1 d . . P . .
Br1N Br 0.64712(3) 0.57108(3) 0.51725(2) 0.05783(18) Uani 1 1 d . . . . .
Br2N Br 0.72523(3) 0.48265(4) 0.59508(2) 0.0641(2) Uani 1 1 d . . . . .
Br3N Br 0.57073(4) 0.37522(3) 0.66593(2) 0.0672(2) Uani 1 1 d . . . . .
Br4N Br 0.39482(3) 0.61586(3) 0.49707(2) 0.05887(19) Uani 1 1 d . . . . .
C11N C 0.5209(3) 0.5931(3) 0.51101(15) 0.0501(15) Uani 1 1 d . . . . .
C12N C 0.5679(3) 0.5678(3) 0.52870(14) 0.0476(15) Uani 1 1 d . . . . .
C13N C 0.5552(3) 0.5388(3) 0.55202(14) 0.0475(15) Uani 1 1 d . . . . .
O14N O 0.60420(18) 0.51764(18) 0.56794(9) 0.0505(10) Uani 1 1 d . . . . .
C15N C 0.5946(3) 0.4847(3) 0.58949(14) 0.0504(15) Uani 1 1 d . . . . .
C16N C 0.6452(3) 0.4628(3) 0.60312(15) 0.0563(17) Uani 1 1 d . . . . .
C17N C 0.6403(3) 0.4239(3) 0.62535(15) 0.0584(17) Uani 1 1 d . . . . .
C18N C 0.5793(3) 0.4185(3) 0.63396(14) 0.0516(16) Uani 1 1 d . . . . .
C19N C 0.5292(3) 0.4416(3) 0.62123(14) 0.0499(15) Uani 1 1 d . . . . .
H19N H 0.490386 0.435710 0.628053 0.060 Uiso 1 1 calc R U . . .
C20N C 0.5345(3) 0.4751(3) 0.59751(14) 0.0485(15) Uani 1 1 d . . . . .
C21N C 0.4842(3) 0.4995(3) 0.58312(14) 0.0484(15) Uani 1 1 d . . . . .
C22N C 0.4951(3) 0.5315(3) 0.55992(14) 0.0475(15) Uani 1 1 d . . . . .
C23N C 0.4470(3) 0.5552(3) 0.54213(14) 0.0476(15) Uani 1 1 d . . . . .
H23N H 0.405672 0.550417 0.546159 0.057 Uiso 1 1 calc R U . . .
C24N C 0.4596(3) 0.5842(3) 0.51964(15) 0.0493(15) Uani 1 1 d . . . . .
O25N O 0.5314(2) 0.6203(2) 0.49021(11) 0.0604(12) Uani 1 1 d . . . . .
O28N O 0.6857(2) 0.3998(2) 0.63631(11) 0.0752(14) Uani 1 1 d . . . . .
C31N C 0.4198(3) 0.4883(3) 0.58876(15) 0.0517(16) Uani 1 1 d . . . . .
C32N C 0.3918(3) 0.5288(3) 0.61127(15) 0.0517(16) Uani 1 1 d . . . . .
C33N C 0.3297(3) 0.5132(3) 0.61287(18) 0.0636(19) Uani 1 1 d . . . . .
H33N H 0.310415 0.539882 0.628298 0.076 Uiso 1 1 calc R U . . .
C34N C 0.2958(3) 0.4602(3) 0.59257(17) 0.0591(18) Uani 1 1 d . . . . .
H34N H 0.253525 0.450819 0.594170 0.071 Uiso 1 1 calc R U . . .
C35N C 0.3229(3) 0.4198(3) 0.56960(16) 0.0566(17) Uani 1 1 d . . . . .
H35N H 0.299087 0.383705 0.555320 0.068 Uiso 1 1 calc R U . . .
C36N C 0.3854(3) 0.4336(3) 0.56802(16) 0.0541(16) Uani 1 1 d . . . . .
H36N H 0.404825 0.406121 0.553001 0.065 Uiso 1 1 calc R U . . .
C37N C 0.4271(4) 0.5870(3) 0.63379(16) 0.0593(18) Uani 1 1 d . . . . .
O38N O 0.3951(2) 0.6240(2) 0.64973(12) 0.0742(14) Uani 1 1 d . . . . .
O39N O 0.4839(2) 0.5943(2) 0.63544(11) 0.0619(12) Uani 1 1 d . . . . .
B11X B 0.8729(5) 0.6784(6) 0.4782(3) 0.1406(15) Uani 0.75 1 d D U P . .
F12X F 0.8253(4) 0.6493(4) 0.45752(19) 0.1406(15) Uani 0.75 1 d D U P . .
F13X F 0.8717(4) 0.6630(4) 0.50569(19) 0.1406(15) Uani 0.75 1 d D U P . .
F14X F 0.8590(4) 0.7384(4) 0.47849(19) 0.1406(15) Uani 0.75 1 d D U P . .
F15X F 0.9316(4) 0.6824(4) 0.47313(19) 0.1406(15) Uani 0.75 1 d D U P . .
B16X B 0.4658(4) 0.0039(4) 0.3318(2) 0.089(3) Uani 0.9 1 d D U P . .
F17X F 0.5082(3) 0.0552(3) 0.33635(16) 0.138(2) Uani 0.9 1 d D U P . .
F18X F 0.4074(3) 0.0104(3) 0.31753(14) 0.125(2) Uani 0.9 1 d D U P . .
F19X F 0.4629(2) -0.0078(3) 0.36192(11) 0.0884(14) Uani 0.9 1 d D U P . .
F20X F 0.4879(3) -0.0456(3) 0.31271(13) 0.1101(18) Uani 0.9 1 d D U P . .
B21X B 0.2539(4) 0.5552(5) 0.7209(2) 0.100(3) Uani 0.9 1 d D U P . .
F22X F 0.2686(2) 0.5315(3) 0.74662(12) 0.1026(17) Uani 0.9 1 d D U P . .
F23X F 0.2743(4) 0.5246(3) 0.69384(16) 0.146(3) Uani 0.9 1 d D U P . .
F24X F 0.2824(4) 0.6140(3) 0.72841(14) 0.142(3) Uani 0.9 1 d D U P . .
F25X F 0.1921(3) 0.5496(5) 0.7117(2) 0.200(4) Uani 0.9 1 d D U P . .
B26X B 0.6750(5) 0.1188(4) 0.5516(2) 0.101(3) Uani 0.9 1 d D U P . .
F27X F 0.6638(4) 0.0820(3) 0.57096(17) 0.166(3) Uani 0.9 1 d D U P . .
F28X F 0.7048(2) 0.1755(3) 0.56918(12) 0.1035(17) Uani 0.9 1 d D U P . .
F29X F 0.7096(3) 0.0926(3) 0.52902(13) 0.126(2) Uani 0.9 1 d D U P . .
F30X F 0.6177(3) 0.1272(4) 0.53682(17) 0.154(3) Uani 0.9 1 d D U P . .
B31X B 0.7019(4) 0.1729(3) 0.73997(17) 0.070(2) Uani 1 1 d D U . . .
F32X F 0.7160(2) 0.1637(2) 0.70884(10) 0.0927(13) Uani 1 1 d D U . . .
F33X F 0.6378(2) 0.1695(2) 0.73782(10) 0.0883(12) Uani 1 1 d D U . . .
F34X F 0.7223(3) 0.1260(2) 0.75231(12) 0.127(2) Uani 1 1 d D U . . .
F35X F 0.7293(2) 0.2298(2) 0.75897(12) 0.0942(14) Uani 1 1 d D U . . .
B36X B 0.6658(4) 0.9936(3) 1.01695(19) 0.084(3) Uani 1 1 d D U . . .
F37X F 0.6919(3) 0.9945(2) 1.04777(11) 0.1029(15) Uani 1 1 d D U . . .
F38X F 0.7130(3) 1.0101(3) 1.00154(14) 0.155(2) Uani 1 1 d D U . . .
F39X F 0.6223(3) 1.0347(2) 1.01683(14) 0.1254(19) Uani 1 1 d D U . . .
F40X F 0.6362(4) 0.9338(3) 1.00016(19) 0.173(3) Uani 1 1 d D U . . .
B41X B 0.8972(5) -0.0225(5) 0.3521(3) 0.141(5) Uani 0.9 1 d D U P . .
F42X F 0.9350(6) -0.0390(5) 0.3741(3) 0.303(8) Uani 0.9 1 d D U P . .
F43X F 0.9162(6) 0.0293(5) 0.3483(5) 0.432(12) Uani 0.9 1 d D U P . .
F44X F 0.8935(6) -0.0707(5) 0.3264(2) 0.249(6) Uani 0.9 1 d D U P . .
F45X F 0.8427(3) -0.0136(3) 0.3597(2) 0.173(4) Uani 0.9 1 d D U P . .
B46X B 0.7613(4) 0.3756(4) 0.9348(2) 0.092(3) Uani 0.9 1 d D U P . .
F47X F 0.7843(4) 0.3984(4) 0.9121(3) 0.204(4) Uani 0.9 1 d D U P . .
F48X F 0.6991(3) 0.3714(3) 0.92573(16) 0.124(2) Uani 0.9 1 d D U P . .
F49X F 0.7788(6) 0.4192(3) 0.9618(2) 0.262(6) Uani 0.9 1 d D U P . .
F50X F 0.7811(3) 0.3217(2) 0.93745(17) 0.118(2) Uani 0.9 1 d D U P . .
B51X B 0.5370(7) 0.6917(7) 0.9530(3) 0.195(6) Uani 0.6 1 d D U P . .
F52X F 0.5661(6) 0.6531(7) 0.9645(4) 0.252(7) Uani 0.6 1 d D U P . .
F53X F 0.5002(6) 0.6654(7) 0.9271(3) 0.210(4) Uani 0.6 1 d D U P . .
F54X F 0.5629(6) 0.7272(7) 0.9404(3) 0.210(4) Uani 0.6 1 d D U P . .
F55X F 0.5045(6) 0.7292(7) 0.9672(3) 0.210(4) Uani 0.6 1 d D U P . .
B61X B 0.9075(12) 0.5829(10) 0.6375(6) 0.125(10) Uani 0.25 1 d D U P B 2
F62X F 0.9683(13) 0.6052(13) 0.6533(7) 0.164(12) Uani 0.25 1 d D U P B 2
F63X F 0.8863(12) 0.5278(10) 0.6444(9) 0.128(10) Uani 0.25 1 d D U P B 2
F64X F 0.8666(16) 0.6251(11) 0.6496(9) 0.142(13) Uani 0.25 1 d D U P B 2
F65X F 0.913(2) 0.5741(12) 0.6048(6) 0.191(13) Uani 0.25 1 d D U P B 2
B66X B 0.9446(8) 0.5418(8) 0.8568(4) 0.178(4) Uani 0.5 1 d D U P C 2
F67X F 0.9150(6) 0.4901(7) 0.8621(4) 0.178(4) Uani 0.5 1 d D U P C 2
F68X F 0.8999(8) 0.5737(10) 0.8442(5) 0.178(4) Uani 0.5 1 d D U P C 2
F69X F 0.9768(8) 0.5823(10) 0.8848(4) 0.178(4) Uani 0.5 1 d D U P C 2
F70X F 0.9887(9) 0.5336(11) 0.8368(5) 0.178(4) Uani 0.5 1 d D U P C 2
B56Y B 0.3254(4) 0.3507(4) 0.7609(2) 0.067(2) Uani 0.75 1 d D U P D 1
F57Y F 0.3254(6) 0.3739(4) 0.79139(19) 0.194(5) Uani 0.75 1 d D U P D 1
F58Y F 0.3197(4) 0.2891(3) 0.75021(18) 0.131(3) Uani 0.75 1 d D U P D 1
F59Y F 0.2835(3) 0.3670(5) 0.7411(2) 0.175(4) Uani 0.75 1 d D U P D 1
F60Y F 0.3806(2) 0.3733(3) 0.75613(15) 0.0890(17) Uani 0.75 1 d D U P D 1
B61Y B 0.8973(8) 0.5739(8) 0.6329(5) 0.112(4) Uani 0.35 1 d D U P E 1
F62Y F 0.8620(10) 0.6140(10) 0.6522(7) 0.112(4) Uani 0.35 1 d D U P E 1
F63Y F 0.9005(10) 0.5195(8) 0.6440(7) 0.112(4) Uani 0.35 1 d D U P E 1
F64Y F 0.8695(7) 0.5553(8) 0.5998(5) 0.112(4) Uani 0.35 1 d D U P E 1
F65Y F 0.9565(6) 0.6017(7) 0.6317(6) 0.112(4) Uani 0.35 1 d D U P E 1
B66Y B 0.9506(6) 0.5689(6) 0.8575(3) 0.084(5) Uani 0.4 1 d D U P F 1
F67Y F 0.9453(8) 0.6301(6) 0.8736(3) 0.134(5) Uani 0.4 1 d D U P F 1
F68Y F 0.8952(6) 0.5497(7) 0.8365(5) 0.142(7) Uani 0.4 1 d D U P F 1
F69Y F 0.9610(9) 0.5415(10) 0.8822(4) 0.153(7) Uani 0.4 1 d D U P F 1
F70Y F 0.9992(6) 0.5564(7) 0.8404(3) 0.091(5) Uani 0.4 1 d D U P F 1
B61Z B 0.8745(9) 0.5644(9) 0.6605(5) 0.116(9) Uani 0.25 1 d D U P G 3
F62Z F 0.8715(10) 0.5495(10) 0.6271(5) 0.113(7) Uani 0.25 1 d D U P G 3
F63Z F 0.8538(13) 0.5104(10) 0.6683(6) 0.138(8) Uani 0.25 1 d D U P G 3
F64Z F 0.8345(9) 0.6092(8) 0.6685(5) 0.102(7) Uani 0.25 1 d D U P G 3
F65Z F 0.9349(9) 0.5827(12) 0.6776(6) 0.178(12) Uani 0.25 1 d D U P G 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 0 4 0.0231
14 0 -4 0.0230
-1 -14 3 0.1022
1 14 -3 0.0831
0 3 25 0.0176
0 -1 -26 0.0168
0 1 26 0.0131
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Ni1 N21A 77.9(2) . . ?
N11A Ni1 N11B 89.9(2) . . ?
N11A Ni1 N21B 167.1(2) . . ?
N11A Ni1 N41E 90.3(2) . 2_756 ?
N21A Ni1 N11B 87.8(2) . . ?
N21B Ni1 N21A 99.5(2) . . ?
N21B Ni1 N11B 77.3(2) . . ?
N31E Ni1 N11A 91.8(2) 2_756 . ?
N31E Ni1 N21A 169.4(2) 2_756 . ?
N31E Ni1 N11B 94.8(2) 2_756 . ?
N31E Ni1 N21B 91.09(19) 2_756 . ?
N31E Ni1 N41E 77.7(2) 2_756 2_756 ?
N41E Ni1 N21A 99.6(2) 2_756 . ?
N41E Ni1 N11B 172.5(2) 2_756 . ?
N41E Ni1 N21B 102.6(2) 2_756 . ?
N31A Ni2 N41A 78.2(2) . . ?
N31A Ni2 N11C 90.6(3) . . ?
N31A Ni2 N21C 93.4(2) . . ?
N31A Ni2 N11D 174.7(3) . . ?
N31A Ni2 N21D 97.1(2) . . ?
N41A Ni2 N11C 86.8(2) . . ?
N41A Ni2 N21C 162.6(2) . . ?
N41A Ni2 N21D 95.9(2) . . ?
N11C Ni2 N21D 172.2(3) . . ?
N21C Ni2 N11C 78.0(2) . . ?
N21C Ni2 N21D 100.3(2) . . ?
N11D Ni2 N41A 100.9(2) . . ?
N11D Ni2 N11C 94.6(3) . . ?
N11D Ni2 N21C 88.8(2) . . ?
N11D Ni2 N21D 77.8(3) . . ?
N31D Ni3 N21E 87.5(3) . . ?
N31D Ni3 N21F 170.5(2) . . ?
N41D Ni3 N31D 78.0(2) . . ?
N41D Ni3 N11E 91.2(2) . . ?
N41D Ni3 N21E 162.1(2) . . ?
N41D Ni3 N11F 91.8(2) . . ?
N41D Ni3 N21F 102.8(2) . . ?
N11E Ni3 N31D 91.5(2) . . ?
N11E Ni3 N21E 78.6(2) . . ?
N11E Ni3 N21F 97.9(2) . . ?
N11F Ni3 N31D 92.2(2) . . ?
N11F Ni3 N11E 175.6(2) . . ?
N11F Ni3 N21E 99.3(2) . . ?
N11F Ni3 N21F 78.4(2) . . ?
N21F Ni3 N21E 93.2(2) . . ?
N31B Ni4 N41B 78.19(19) . . ?
N31B Ni4 N31C 174.1(2) . 2_756 ?
N31B Ni4 N41C 96.81(19) . 2_756 ?
N31B Ni4 N31F 95.82(19) . . ?
N31B Ni4 N41F 92.68(19) . . ?
N41B Ni4 N41C 94.40(19) . 2_756 ?
N31C Ni4 N41B 100.2(2) 2_756 . ?
N31C Ni4 N41C 77.60(19) 2_756 2_756 ?
N31F Ni4 N41B 88.9(2) . . ?
N31F Ni4 N31C 89.80(19) . 2_756 ?
N31F Ni4 N41C 167.3(2) . 2_756 ?
N41F Ni4 N41B 163.4(2) . . ?
N41F Ni4 N31C 90.18(19) . 2_756 ?
N41F Ni4 N41C 100.45(19) . 2_756 ?
N41F Ni4 N31F 78.15(19) . . ?
N11G Ni5 N21G 78.3(2) . . ?
N11G Ni5 N21H 98.8(2) . . ?
N11G Ni5 N11I 92.7(2) . . ?
N11G Ni5 N21I 91.9(2) . . ?
N11H Ni5 N11G 175.2(2) . . ?
N11H Ni5 N21G 98.0(2) . . ?
N11H Ni5 N21H 78.3(2) . . ?
N11H Ni5 N11I 91.1(2) . . ?
N11H Ni5 N21I 91.8(2) . . ?
N21H Ni5 N21G 94.1(2) . . ?
N11I Ni5 N21G 170.8(2) . . ?
N11I Ni5 N21H 89.1(2) . . ?
N21I Ni5 N21G 100.9(2) . . ?
N21I Ni5 N21H 163.2(2) . . ?
N21I Ni5 N11I 77.3(2) . . ?
N31H Ni6 N11J 92.3(3) . . ?
N31H Ni6 N21J 91.1(2) . . ?
N31H Ni6 N31L 92.3(3) . 2_667 ?
N31H Ni6 N41L 169.3(2) . 2_667 ?
N41H Ni6 N31H 77.5(3) . . ?
N41H Ni6 N11J 169.4(3) . . ?
N41H Ni6 N21J 99.1(2) . . ?
N41H Ni6 N31L 90.0(2) . 2_667 ?
N41H Ni6 N41L 100.4(2) . 2_667 ?
N11J Ni6 N21J 77.7(3) . . ?
N11J Ni6 N31L 93.6(3) . 2_667 ?
N11J Ni6 N41L 90.2(2) . 2_667 ?
N21J Ni6 N41L 99.6(2) . 2_667 ?
N31L Ni6 N21J 170.8(3) 2_667 . ?
N31L Ni6 N41L 77.1(3) 2_667 2_667 ?
N31G Ni7 N21K 171.7(2) 2_667 . ?
N41G Ni7 N31G 77.3(2) 2_667 2_667 ?
N41G Ni7 N21K 101.4(2) 2_667 . ?
N31J Ni7 N31G 92.4(2) . 2_667 ?
N31J Ni7 N41G 94.6(2) . 2_667 ?
N31J Ni7 N41J 78.2(3) . . ?
N31J Ni7 N11K 173.4(3) . . ?
N31J Ni7 N21K 95.8(2) . . ?
N41J Ni7 N31G 89.7(2) . 2_667 ?
N41J Ni7 N41G 165.0(2) . 2_667 ?
N41J Ni7 N21K 92.5(2) . . ?
N11K Ni7 N31G 93.5(2) . 2_667 ?
N11K Ni7 N41G 89.5(2) . 2_667 ?
N11K Ni7 N41J 99.0(2) . . ?
N11K Ni7 N21K 78.3(2) . . ?
N31I Ni8 N41I 78.1(3) . . ?
N31I Ni8 N31K 94.5(4) . . ?
N31I Ni8 N41K 90.5(3) . . ?
N31I Ni8 N11L 174.9(3) . . ?
N31I Ni8 N21L 99.1(3) . . ?
N31K Ni8 N41I 172.6(4) . . ?
N31K Ni8 N41K 77.5(3) . . ?
N31K Ni8 N21L 89.6(3) . . ?
N41K Ni8 N41I 101.2(3) . . ?
N41K Ni8 N21L 164.5(2) . . ?
N11L Ni8 N41I 97.3(3) . . ?
N11L Ni8 N31K 90.1(4) . . ?
N11L Ni8 N41K 92.6(3) . . ?
N11L Ni8 N21L 78.7(3) . . ?
N21L Ni8 N41I 92.7(2) . . ?
C12A N11A Ni1 125.8(5) . . ?
C16A N11A Ni1 115.2(4) . . ?
C16A N11A C12A 118.3(6) . . ?
N11A C12A H12A 119.0 . . ?
N11A C12A C13A 122.0(7) . . ?
C13A C12A H12A 119.0 . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.2(7) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 121.1 . . ?
C13A C14A C15A 117.8(7) . . ?
C15A C14A H14A 121.1 . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A C14A 118.9(7) . . ?
C16A C15A H15A 120.6 . . ?
N11A C16A C15A 122.9(6) . . ?
N11A C16A C25A 115.0(6) . . ?
C15A C16A C25A 122.0(7) . . ?
N22A N21A Ni1 140.7(5) . . ?
C25A N21A Ni1 112.5(4) . . ?
C25A N21A N22A 106.1(6) . . ?
N21A N22A C26A 123.1(6) . . ?
C23A N22A N21A 110.5(6) . . ?
C23A N22A C26A 126.4(6) . . ?
N22A C23A H23A 125.9 . . ?
N22A C23A C24A 108.2(7) . . ?
C24A C23A H23A 125.9 . . ?
C23A C24A H24A 127.8 . . ?
C23A C24A C25A 104.4(7) . . ?
C25A C24A H24A 127.8 . . ?
N21A C25A C16A 118.7(6) . . ?
N21A C25A C24A 110.8(6) . . ?
C24A C25A C16A 130.4(7) . . ?
N22A C26A H26A 108.4 . . ?
N22A C26A H26B 108.4 . . ?
N22A C26A C51A 115.5(6) . . ?
H26A C26A H26B 107.5 . . ?
C51A C26A H26A 108.4 . . ?
C51A C26A H26B 108.4 . . ?
C32A N31A Ni2 125.3(5) . . ?
C32A N31A C36A 118.3(6) . . ?
C36A N31A Ni2 116.4(4) . . ?
N31A C32A H32A 119.0 . . ?
N31A C32A C33A 121.9(8) . . ?
C33A C32A H32A 119.0 . . ?
C32A C33A H33A 120.7 . . ?
C34A C33A C32A 118.7(7) . . ?
C34A C33A H33A 120.7 . . ?
C33A C34A H34A 119.7 . . ?
C33A C34A C35A 120.6(8) . . ?
C35A C34A H34A 119.7 . . ?
C34A C35A H35A 121.2 . . ?
C36A C35A C34A 117.6(8) . . ?
C36A C35A H35A 121.2 . . ?
N31A C36A C35A 122.9(6) . . ?
N31A C36A C45A 112.6(6) . . ?
C35A C36A C45A 124.6(7) . . ?
N42A N41A Ni2 139.1(5) . . ?
C45A N41A Ni2 111.9(4) . . ?
C45A N41A N42A 104.8(6) . . ?
N41A N42A C46A 121.1(6) . . ?
C43A N42A N41A 112.0(6) . . ?
C43A N42A C46A 126.9(6) . . ?
N42A C43A H43A 126.6 . . ?
N42A C43A C44A 106.8(6) . . ?
C44A C43A H43A 126.6 . . ?
C43A C44A H44A 127.1 . . ?
C43A C44A C45A 105.7(7) . . ?
C45A C44A H44A 127.1 . . ?
N41A C45A C36A 119.9(6) . . ?
N41A C45A C44A 110.7(6) . . ?
C44A C45A C36A 129.0(7) . . ?
N42A C46A H46A 109.1 . . ?
N42A C46A H46B 109.1 . . ?
N42A C46A C61A 112.6(6) . . ?
H46A C46A H46B 107.8 . . ?
C61A C46A H46A 109.1 . . ?
C61A C46A H46B 109.1 . . ?
C52A C51A C26A 123.0(7) . . ?
C52A C51A C56A 118.7(7) . . ?
C56A C51A C26A 118.3(7) . . ?
C51A C52A H52A 119.6 . . ?
C51A C52A C53A 120.8(7) . . ?
C53A C52A H52A 119.6 . . ?
C52A C53A H53A 119.5 . . ?
C54A C53A C52A 121.0(7) . . ?
C54A C53A H53A 119.5 . . ?
C53A C54A H54A 120.1 . . ?
C53A C54A C55A 119.7(7) . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A C56A 120.0(7) . . ?
C54A C55A C61A 122.4(7) . . ?
C56A C55A C61A 117.5(7) . . ?
C55A C56A C51A 119.7(7) . . ?
C55A C56A C64A 118.9(7) . . ?
C64A C56A C51A 121.4(7) . . ?
C55A C61A C46A 118.2(7) . . ?
C62A C61A C46A 120.8(7) . . ?
C62A C61A C55A 121.0(8) . . ?
C61A C62A H62A 119.2 . . ?
C61A C62A C63A 121.7(8) . . ?
C63A C62A H62A 119.2 . . ?
C62A C63A H63A 120.1 . . ?
C64A C63A C62A 119.8(7) . . ?
C64A C63A H63A 120.1 . . ?
C56A C64A H64A 119.5 . . ?
C63A C64A C56A 121.0(8) . . ?
C63A C64A H64A 119.5 . . ?
C12B N11B Ni1 126.9(5) . . ?
C12B N11B C16B 117.8(6) . . ?
C16B N11B Ni1 115.1(4) . . ?
N11B C12B H12B 118.6 . . ?
N11B C12B C13B 122.7(7) . . ?
C13B C12B H12B 118.6 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 119.9(7) . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14B 121.1 . . ?
C13B C14B C15B 117.8(7) . . ?
C15B C14B H14B 121.1 . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B C14B 119.7(7) . . ?
C16B C15B H15B 120.1 . . ?
N11B C16B C15B 122.0(6) . . ?
N11B C16B C25B 115.4(6) . . ?
C15B C16B C25B 122.5(6) . . ?
N22B N21B Ni1 140.7(4) . . ?
C25B N21B Ni1 114.2(4) . . ?
C25B N21B N22B 104.4(5) . . ?
N21B N22B C26B 121.7(5) . . ?
C23B N22B N21B 111.7(5) . . ?
C23B N22B C26B 126.6(6) . . ?
N22B C23B H23B 126.2 . . ?
N22B C23B C24B 107.6(6) . . ?
C24B C23B H23B 126.2 . . ?
C23B C24B H24B 127.4 . . ?
C23B C24B C25B 105.2(6) . . ?
C25B C24B H24B 127.4 . . ?
N21B C25B C16B 117.1(6) . . ?
N21B C25B C24B 111.2(6) . . ?
C24B C25B C16B 131.6(6) . . ?
N22B C26B H26C 108.7 . . ?
N22B C26B H26D 108.7 . . ?
N22B C26B C51B 114.2(5) . . ?
H26C C26B H26D 107.6 . . ?
C51B C26B H26C 108.7 . . ?
C51B C26B H26D 108.7 . . ?
C32B N31B Ni4 128.0(4) . . ?
C32B N31B C36B 116.7(5) . . ?
C36B N31B Ni4 115.3(4) . . ?
N31B C32B H32B 117.9 . . ?
N31B C32B C33B 124.1(6) . . ?
C33B C32B H32B 117.9 . . ?
C32B C33B H33B 120.7 . . ?
C34B C33B C32B 118.5(6) . . ?
C34B C33B H33B 120.7 . . ?
C33B C34B H34B 120.3 . . ?
C33B C34B C35B 119.5(6) . . ?
C35B C34B H34B 120.3 . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B C34B 119.9(6) . . ?
C36B C35B H35B 120.1 . . ?
N31B C36B C45B 114.7(5) . . ?
C35B C36B N31B 121.2(6) . . ?
C35B C36B C45B 124.0(6) . . ?
N42B N41B Ni4 139.7(4) . . ?
C45B N41B Ni4 113.3(4) . . ?
C45B N41B N42B 105.3(5) . . ?
N41B N42B C46B 122.5(5) . . ?
C43B N42B N41B 110.0(5) . . ?
C43B N42B C46B 127.4(5) . . ?
N42B C43B H43B 125.7 . . ?
N42B C43B C44B 108.6(6) . . ?
C44B C43B H43B 125.7 . . ?
C43B C44B H44B 127.4 . . ?
C43B C44B C45B 105.3(6) . . ?
C45B C44B H44B 127.4 . . ?
N41B C45B C36B 118.1(6) . . ?
N41B C45B C44B 110.8(6) . . ?
C44B C45B C36B 131.0(6) . . ?
N42B C46B H46C 108.9 . . ?
N42B C46B H46D 108.9 . . ?
N42B C46B C61B 113.4(5) . . ?
H46C C46B H46D 107.7 . . ?
C61B C46B H46C 108.9 . . ?
C61B C46B H46D 108.9 . . ?
C52B C51B C26B 122.5(6) . . ?
C52B C51B C56B 120.1(6) . . ?
C56B C51B C26B 117.4(5) . . ?
C51B C52B H52B 120.0 . . ?
C51B C52B C53B 120.0(6) . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 119.0 . . ?
C54B C53B C52B 121.9(6) . . ?
C54B C53B H53B 119.0 . . ?
C53B C54B H54B 119.9 . . ?
C53B C54B C55B 120.2(6) . . ?
C55B C54B H54B 119.9 . . ?
C54B C55B C56B 118.8(6) . . ?
C54B C55B C61B 122.8(6) . . ?
C61B C55B C56B 118.4(5) . . ?
C55B C56B C51B 118.9(5) . . ?
C64B C56B C51B 121.8(6) . . ?
C64B C56B C55B 119.3(6) . . ?
C55B C61B C46B 119.1(5) . . ?
C62B C61B C46B 120.3(6) . . ?
C62B C61B C55B 120.5(6) . . ?
C61B C62B H62B 119.7 . . ?
C61B C62B C63B 120.6(6) . . ?
C63B C62B H62B 119.7 . . ?
C62B C63B H63B 120.3 . . ?
C64B C63B C62B 119.3(6) . . ?
C64B C63B H63B 120.3 . . ?
C56B C64B H64B 119.2 . . ?
C63B C64B C56B 121.7(6) . . ?
C63B C64B H64B 119.2 . . ?
C12C N11C Ni2 128.7(6) . . ?
C16C N11C Ni2 115.1(5) . . ?
C16C N11C C12C 116.0(7) . . ?
N11C C12C H12C 117.8 . . ?
N11C C12C C13C 124.4(8) . . ?
C13C C12C H12C 117.8 . . ?
C12C C13C H13C 120.3 . . ?
C14C C13C C12C 119.4(9) . . ?
C14C C13C H13C 120.3 . . ?
C13C C14C H14C 121.2 . . ?
C13C C14C C15C 117.5(11) . . ?
C15C C14C H14C 121.2 . . ?
C14C C15C H15C 120.1 . . ?
C16C C15C C14C 119.8(10) . . ?
C16C C15C H15C 120.1 . . ?
N11C C16C C15C 122.5(8) . . ?
N11C C16C C25C 114.5(7) . . ?
C15C C16C C25C 122.7(9) . . ?
N22C N21C Ni2 141.4(5) . . ?
C25C N21C Ni2 112.8(4) . . ?
C25C N21C N22C 105.2(6) . . ?
N21C N22C C26C 121.5(6) . . ?
C23C N22C N21C 111.3(6) . . ?
C23C N22C C26C 126.7(6) . . ?
N22C C23C H23C 126.4 . . ?
N22C C23C C24C 107.3(7) . . ?
C24C C23C H23C 126.4 . . ?
C23C C24C H24C 127.3 . . ?
C23C C24C C25C 105.5(8) . . ?
C25C C24C H24C 127.3 . . ?
N21C C25C C16C 118.9(7) . . ?
N21C C25C C24C 110.6(7) . . ?
C24C C25C C16C 130.6(8) . . ?
N22C C26C H26E 108.8 . . ?
N22C C26C H26F 108.8 . . ?
N22C C26C C51C 113.6(6) . . ?
H26E C26C H26F 107.7 . . ?
C51C C26C H26E 108.8 . . ?
C51C C26C H26F 108.8 . . ?
C32C N31C Ni4 128.3(4) . 2_756 ?
C36C N31C Ni4 115.0(4) . 2_756 ?
C36C N31C C32C 116.7(5) . . ?
N31C C32C H32C 117.7 . . ?
N31C C32C C33C 124.5(6) . . ?
C33C C32C H32C 117.7 . . ?
C32C C33C H33C 120.7 . . ?
C32C C33C C34C 118.7(6) . . ?
C34C C33C H33C 120.7 . . ?
C33C C34C H34C 120.8 . . ?
C35C C34C C33C 118.5(6) . . ?
C35C C34C H34C 120.8 . . ?
C34C C35C H35C 120.5 . . ?
C34C C35C C36C 119.0(6) . . ?
C36C C35C H35C 120.5 . . ?
N31C C36C C35C 122.5(6) . . ?
N31C C36C C45C 116.3(5) . . ?
C35C C36C C45C 121.2(6) . . ?
N42C N41C Ni4 142.5(4) . 2_756 ?
C45C N41C Ni4 112.5(4) . 2_756 ?
C45C N41C N42C 105.1(5) . . ?
N41C N42C C46C 123.2(5) . . ?
C43C N42C N41C 110.0(5) . . ?
C43C N42C C46C 126.3(5) . . ?
N42C C43C H43C 125.2 . . ?
C44C C43C N42C 109.6(6) . . ?
C44C C43C H43C 125.2 . . ?
C43C C44C H44C 128.0 . . ?
C43C C44C C45C 103.9(6) . . ?
C45C C44C H44C 128.0 . . ?
N41C C45C C36C 118.3(5) . . ?
N41C C45C C44C 111.4(6) . . ?
C44C C45C C36C 130.1(6) . . ?
N42C C46C H46E 109.1 . . ?
N42C C46C H46F 109.1 . . ?
N42C C46C C61C 112.7(5) . . ?
H46E C46C H46F 107.8 . . ?
C61C C46C H46E 109.1 . . ?
C61C C46C H46F 109.1 . . ?
C52C C51C C26C 120.9(6) . . ?
C52C C51C C56C 121.5(6) . . ?
C56C C51C C26C 117.6(6) . . ?
C51C C52C H52C 119.7 . . ?
C51C C52C C53C 120.7(7) . . ?
C53C C52C H52C 119.7 . . ?
C52C C53C H53C 120.0 . . ?
C54C C53C C52C 119.9(7) . . ?
C54C C53C H53C 120.0 . . ?
C53C C54C H54C 119.3 . . ?
C53C C54C C55C 121.3(7) . . ?
C55C C54C H54C 119.3 . . ?
C54C C55C C56C 119.2(6) . . ?
C54C C55C C61C 122.7(6) . . ?
C61C C55C C56C 118.1(6) . . ?
C51C C56C C55C 117.4(6) . . ?
C64C C56C C51C 123.7(6) . . ?
C64C C56C C55C 118.9(6) . . ?
C55C C61C C46C 118.3(6) . . ?
C62C C61C C46C 122.0(6) . . ?
C62C C61C C55C 119.6(6) . . ?
C61C C62C H62C 119.5 . . ?
C61C C62C C63C 121.0(6) . . ?
C63C C62C H62C 119.5 . . ?
C62C C63C H63C 119.6 . . ?
C64C C63C C62C 120.7(6) . . ?
C64C C63C H63C 119.6 . . ?
C56C C64C H64C 119.2 . . ?
C63C C64C C56C 121.6(7) . . ?
C63C C64C H64C 119.2 . . ?
C12D N11D Ni2 124.9(6) . . ?
C12D N11D C16D 119.4(7) . . ?
C16D N11D Ni2 115.4(5) . . ?
N11D C12D H12D 119.8 . . ?
N11D C12D C13D 120.5(9) . . ?
C13D C12D H12D 119.8 . . ?
C12D C13D H13D 119.6 . . ?
C14D C13D C12D 120.9(10) . . ?
C14D C13D H13D 119.6 . . ?
C13D C14D H14D 120.4 . . ?
C13D C14D C15D 119.2(10) . . ?
C15D C14D H14D 120.4 . . ?
C14D C15D H15D 121.0 . . ?
C14D C15D C16D 118.1(9) . . ?
C16D C15D H15D 121.0 . . ?
N11D C16D C15D 121.9(8) . . ?
N11D C16D C25D 115.8(7) . . ?
C15D C16D C25D 122.3(8) . . ?
N22D N21D Ni2 142.2(5) . . ?
C25D N21D Ni2 112.0(5) . . ?
C25D N21D N22D 105.8(6) . . ?
N21D N22D C26D 122.5(7) . . ?
C23D N22D N21D 109.8(7) . . ?
C23D N22D C26D 127.4(7) . . ?
N22D C23D H23D 125.0 . . ?
N22D C23D C24D 110.0(8) . . ?
C24D C23D H23D 125.0 . . ?
C23D C24D H24D 128.4 . . ?
C23D C24D C25D 103.3(8) . . ?
C25D C24D H24D 128.4 . . ?
N21D C25D C16D 118.9(7) . . ?
N21D C25D C24D 111.1(7) . . ?
C24D C25D C16D 129.9(8) . . ?
N22D C26D H26G 109.2 . . ?
N22D C26D H26H 109.2 . . ?
N22D C26D C51D 112.0(6) . . ?
H26G C26D H26H 107.9 . . ?
C51D C26D H26G 109.2 . . ?
C51D C26D H26H 109.2 . . ?
C32D N31D Ni3 127.2(6) . . ?
C36D N31D Ni3 114.8(5) . . ?
C36D N31D C32D 117.9(7) . . ?
N31D C32D H32D 119.0 . . ?
N31D C32D C33D 121.9(9) . . ?
C33D C32D H32D 119.0 . . ?
C32D C33D H33D 120.2 . . ?
C34D C33D C32D 119.6(10) . . ?
C34D C33D H33D 120.2 . . ?
C33D C34D H34D 120.6 . . ?
C33D C34D C35D 118.7(10) . . ?
C35D C34D H34D 120.6 . . ?
C34D C35D H35D 120.4 . . ?
C34D C35D C36D 119.1(10) . . ?
C36D C35D H35D 120.4 . . ?
N31D C36D C35D 122.4(8) . . ?
N31D C36D C45D 115.8(7) . . ?
C35D C36D C45D 121.7(8) . . ?
N42D N41D Ni3 141.0(5) . . ?
C45D N41D Ni3 115.3(5) . . ?
C45D N41D N42D 103.7(6) . . ?
N41D N42D C46D 121.5(6) . . ?
C43D N42D N41D 111.8(7) . . ?
C43D N42D C46D 126.7(7) . . ?
N42D C43D H43D 126.0 . . ?
N42D C43D C44D 107.9(8) . . ?
C44D C43D H43D 126.0 . . ?
C43D C44D H44D 127.4 . . ?
C43D C44D C45D 105.1(8) . . ?
C45D C44D H44D 127.4 . . ?
N41D C45D C36D 115.9(7) . . ?
N41D C45D C44D 111.4(8) . . ?
C44D C45D C36D 132.5(8) . . ?
N42D C46D H46G 109.0 . . ?
N42D C46D H46H 109.0 . . ?
N42D C46D C61D 112.9(6) . . ?
H46G C46D H46H 107.8 . . ?
C61D C46D H46G 109.0 . . ?
C61D C46D H46H 109.0 . . ?
C52D C51D C26D 122.8(8) . . ?
C52D C51D C56D 118.8(7) . . ?
C56D C51D C26D 118.4(6) . . ?
C51D C52D H52D 118.1 . . ?
C51D C52D C53D 123.8(8) . . ?
C53D C52D H52D 118.1 . . ?
C52D C53D H53D 120.2 . . ?
C54D C53D C52D 119.5(7) . . ?
C54D C53D H53D 120.2 . . ?
C53D C54D H54D 119.8 . . ?
C53D C54D C55D 120.4(7) . . ?
C55D C54D H54D 119.8 . . ?
C56D C55D C54D 118.7(7) . . ?
C56D C55D C61D 119.5(6) . . ?
C61D C55D C54D 121.8(7) . . ?
C55D C56D C51D 118.8(6) . . ?
C55D C56D C64D 119.6(8) . . ?
C64D C56D C51D 121.6(8) . . ?
C55D C61D C46D 116.9(6) . . ?
C62D C61D C46D 122.9(7) . . ?
C62D C61D C55D 120.2(7) . . ?
C61D C62D H62D 120.1 . . ?
C61D C62D C63D 119.8(8) . . ?
C63D C62D H62D 120.1 . . ?
C62D C63D H63D 119.1 . . ?
C64D C63D C62D 121.9(7) . . ?
C64D C63D H63D 119.1 . . ?
C56D C64D H64D 120.5 . . ?
C63D C64D C56D 119.0(8) . . ?
C63D C64D H64D 120.5 . . ?
C12E N11E Ni3 127.3(5) . . ?
C16E N11E Ni3 114.8(5) . . ?
C16E N11E C12E 118.0(6) . . ?
N11E C12E H12E 118.9 . . ?
N11E C12E C13E 122.3(8) . . ?
C13E C12E H12E 118.9 . . ?
C12E C13E H13E 120.3 . . ?
C14E C13E C12E 119.5(8) . . ?
C14E C13E H13E 120.3 . . ?
C13E C14E H14E 120.1 . . ?
C13E C14E C15E 119.8(8) . . ?
C15E C14E H14E 120.1 . . ?
C14E C15E H15E 120.5 . . ?
C14E C15E C16E 119.1(8) . . ?
C16E C15E H15E 120.5 . . ?
N11E C16E C15E 121.4(8) . . ?
N11E C16E C25E 115.3(6) . . ?
C15E C16E C25E 123.3(8) . . ?
N22E N21E Ni3 139.6(5) . . ?
C25E N21E Ni3 112.0(5) . . ?
C25E N21E N22E 104.2(6) . . ?
N21E N22E C23E 111.4(7) . . ?
N21E N22E C26E 121.9(7) . . ?
C23E N22E C26E 126.5(7) . . ?
N22E C23E H23E 126.7 . . ?
C24E C23E N22E 106.5(8) . . ?
C24E C23E H23E 126.7 . . ?
C23E C24E H24E 126.3 . . ?
C23E C24E C25E 107.5(8) . . ?
C25E C24E H24E 126.3 . . ?
N21E C25E C16E 117.9(7) . . ?
N21E C25E C24E 110.3(7) . . ?
C24E C25E C16E 131.5(7) . . ?
N22E C26E H26I 109.4 . . ?
N22E C26E H26J 109.4 . . ?
N22E C26E C51E 111.0(7) . . ?
H26I C26E H26J 108.0 . . ?
C51E C26E H26I 109.4 . . ?
C51E C26E H26J 109.4 . . ?
C32E N31E Ni1 127.0(5) . 2_756 ?
C32E N31E C36E 116.7(5) . . ?
C36E N31E Ni1 116.0(4) . 2_756 ?
N31E C32E H32E 118.8 . . ?
N31E C32E C33E 122.5(7) . . ?
C33E C32E H32E 118.8 . . ?
C32E C33E H33E 119.7 . . ?
C34E C33E C32E 120.7(6) . . ?
C34E C33E H33E 119.7 . . ?
C33E C34E H34E 120.9 . . ?
C33E C34E C35E 118.1(6) . . ?
C35E C34E H34E 120.9 . . ?
C34E C35E H35E 120.6 . . ?
C36E C35E C34E 118.7(6) . . ?
C36E C35E H35E 120.6 . . ?
N31E C36E C35E 123.2(5) . . ?
N31E C36E C45E 114.6(5) . . ?
C35E C36E C45E 122.1(6) . . ?
N42E N41E Ni1 142.5(4) . 2_756 ?
N42E N41E C45E 103.8(5) . . ?
C45E N41E Ni1 113.1(4) . 2_756 ?
N41E N42E C46E 120.5(6) . . ?
C43E N42E N41E 111.7(5) . . ?
C43E N42E C46E 127.3(6) . . ?
N42E C43E H43E 125.8 . . ?
N42E C43E C44E 108.3(6) . . ?
C44E C43E H43E 125.8 . . ?
C43E C44E H44E 127.5 . . ?
C43E C44E C45E 104.9(6) . . ?
C45E C44E H44E 127.5 . . ?
N41E C45E C36E 117.4(6) . . ?
N41E C45E C44E 111.2(6) . . ?
C44E C45E C36E 131.3(6) . . ?
N42E C46E H46I 109.3 . . ?
N42E C46E H46J 109.3 . . ?
N42E C46E C61E 111.7(5) . . ?
H46I C46E H46J 107.9 . . ?
C61E C46E H46I 109.3 . . ?
C61E C46E H46J 109.3 . . ?
C52E C51E C26E 123.2(7) . . ?
C52E C51E C56E 118.5(8) . . ?
C56E C51E C26E 118.2(7) . . ?
C51E C52E H52E 119.6 . . ?
C53E C52E C51E 120.7(8) . . ?
C53E C52E H52E 119.6 . . ?
C52E C53E H53E 118.6 . . ?
C54E C53E C52E 122.8(8) . . ?
C54E C53E H53E 118.6 . . ?
C53E C54E H54E 120.1 . . ?
C53E C54E C55E 119.7(8) . . ?
C55E C54E H54E 120.1 . . ?
C54E C55E C56E 119.4(7) . . ?
C54E C55E C61E 123.3(7) . . ?
C56E C55E C61E 117.3(6) . . ?
C55E C56E C51E 118.8(7) . . ?
C64E C56E C51E 121.3(8) . . ?
C64E C56E C55E 119.8(7) . . ?
C55E C61E C46E 116.4(6) . . ?
C62E C61E C46E 122.4(6) . . ?
C62E C61E C55E 121.2(7) . . ?
C61E C62E H62E 120.1 . . ?
C61E C62E C63E 119.9(7) . . ?
C63E C62E H62E 120.1 . . ?
C62E C63E H63E 119.4 . . ?
C64E C63E C62E 121.1(7) . . ?
C64E C63E H63E 119.4 . . ?
C56E C64E H64E 119.7 . . ?
C63E C64E C56E 120.6(8) . . ?
C63E C64E H64E 119.7 . . ?
C12F N11F Ni3 126.9(5) . . ?
C16F N11F Ni3 115.0(4) . . ?
C16F N11F C12F 118.0(6) . . ?
N11F C12F H12F 118.5 . . ?
N11F C12F C13F 123.0(7) . . ?
C13F C12F H12F 118.5 . . ?
C12F C13F H13F 120.7 . . ?
C12F C13F C14F 118.7(7) . . ?
C14F C13F H13F 120.7 . . ?
C13F C14F H14F 120.8 . . ?
C15F C14F C13F 118.3(7) . . ?
C15F C14F H14F 120.8 . . ?
C14F C15F H15F 119.7 . . ?
C14F C15F C16F 120.6(7) . . ?
C16F C15F H15F 119.7 . . ?
N11F C16F C15F 121.4(6) . . ?
N11F C16F C25F 115.5(6) . . ?
C15F C16F C25F 123.1(7) . . ?
N22F N21F Ni3 143.5(4) . . ?
C25F N21F Ni3 112.2(5) . . ?
C25F N21F N22F 104.1(5) . . ?
N21F N22F C26F 123.0(6) . . ?
C23F N22F N21F 111.7(6) . . ?
C23F N22F C26F 125.0(6) . . ?
N22F C23F H23F 126.0 . . ?
N22F C23F C24F 108.0(7) . . ?
C24F C23F H23F 126.0 . . ?
C23F C24F H24F 127.5 . . ?
C23F C24F C25F 105.1(7) . . ?
C25F C24F H24F 127.5 . . ?
N21F C25F C16F 117.9(6) . . ?
N21F C25F C24F 111.0(6) . . ?
C24F C25F C16F 131.1(7) . . ?
N22F C26F H26K 108.9 . . ?
N22F C26F H26L 108.9 . . ?
N22F C26F C51F 113.5(6) . . ?
H26K C26F H26L 107.7 . . ?
C51F C26F H26K 108.9 . . ?
C51F C26F H26L 108.9 . . ?
C32F N31F Ni4 125.9(4) . . ?
C36F N31F Ni4 114.5(4) . . ?
C36F N31F C32F 117.8(5) . . ?
N31F C32F H32F 119.0 . . ?
N31F C32F C33F 121.9(6) . . ?
C33F C32F H32F 119.0 . . ?
C32F C33F H33F 120.2 . . ?
C34F C33F C32F 119.7(6) . . ?
C34F C33F H33F 120.2 . . ?
C33F C34F H34F 120.3 . . ?
C35F C34F C33F 119.4(6) . . ?
C35F C34F H34F 120.3 . . ?
C34F C35F H35F 121.1 . . ?
C34F C35F C36F 117.8(6) . . ?
C36F C35F H35F 121.1 . . ?
N31F C36F C35F 123.4(6) . . ?
N31F C36F C45F 114.3(5) . . ?
C35F C36F C45F 122.2(6) . . ?
N42F N41F Ni4 140.4(4) . . ?
C45F N41F Ni4 114.1(4) . . ?
C45F N41F N42F 105.3(5) . . ?
N41F N42F C43F 110.6(5) . . ?
N41F N42F C46F 121.5(5) . . ?
C43F N42F C46F 126.8(5) . . ?
N42F C43F H43F 125.9 . . ?
N42F C43F C44F 108.1(6) . . ?
C44F C43F H43F 125.9 . . ?
C43F C44F H44F 128.0 . . ?
C43F C44F C45F 103.9(6) . . ?
C45F C44F H44F 128.0 . . ?
N41F C45F C36F 117.7(6) . . ?
N41F C45F C44F 112.0(5) . . ?
C44F C45F C36F 130.2(6) . . ?
N42F C46F H46K 108.9 . . ?
N42F C46F H46L 108.9 . . ?
N42F C46F C61F 113.3(5) . . ?
H46K C46F H46L 107.7 . . ?
C61F C46F H46K 108.9 . . ?
C61F C46F H46L 108.9 . . ?
C52F C51F C26F 120.5(6) . . ?
C52F C51F C56F 120.4(6) . . ?
C56F C51F C26F 119.0(6) . . ?
C51F C52F H52F 119.6 . . ?
C51F C52F C53F 120.8(7) . . ?
C53F C52F H52F 119.6 . . ?
C52F C53F H53F 119.8 . . ?
C54F C53F C52F 120.4(6) . . ?
C54F C53F H53F 119.8 . . ?
C53F C54F H54F 120.0 . . ?
C53F C54F C55F 119.9(7) . . ?
C55F C54F H54F 120.0 . . ?
C56F C55F C54F 119.3(6) . . ?
C56F C55F C61F 119.6(5) . . ?
C61F C55F C54F 121.0(6) . . ?
C55F C56F C51F 119.2(6) . . ?
C55F C56F C64F 119.2(6) . . ?
C64F C56F C51F 121.6(6) . . ?
C55F C61F C46F 118.5(5) . . ?
C62F C61F C46F 122.4(6) . . ?
C62F C61F C55F 119.2(6) . . ?
C61F C62F H62F 119.4 . . ?
C61F C62F C63F 121.3(6) . . ?
C63F C62F H62F 119.4 . . ?
C62F C63F H63F 119.2 . . ?
C64F C63F C62F 121.5(6) . . ?
C64F C63F H63F 119.2 . . ?
C56F C64F H64F 120.5 . . ?
C63F C64F C56F 119.0(6) . . ?
C63F C64F H64F 120.5 . . ?
C12G N11G Ni5 127.9(5) . . ?
C12G N11G C16G 117.1(6) . . ?
C16G N11G Ni5 115.0(5) . . ?
N11G C12G H12G 118.0 . . ?
N11G C12G C13G 124.1(8) . . ?
C13G C12G H12G 118.0 . . ?
C12G C13G H13G 121.1 . . ?
C14G C13G C12G 117.8(8) . . ?
C14G C13G H13G 121.1 . . ?
C13G C14G H14G 119.7 . . ?
C13G C14G C15G 120.7(8) . . ?
C15G C14G H14G 119.7 . . ?
C14G C15G H15G 120.5 . . ?
C14G C15G C16G 119.0(9) . . ?
C16G C15G H15G 120.5 . . ?
N11G C16G C15G 121.3(7) . . ?
N11G C16G C25G 115.8(6) . . ?
C15G C16G C25G 122.9(8) . . ?
N22G N21G Ni5 142.5(4) . . ?
C25G N21G Ni5 112.9(5) . . ?
C25G N21G N22G 104.3(5) . . ?
N21G N22G C26G 122.1(5) . . ?
C23G N22G N21G 110.8(6) . . ?
C23G N22G C26G 127.0(6) . . ?
N22G C23G H23G 125.9 . . ?
N22G C23G C24G 108.3(7) . . ?
C24G C23G H23G 125.9 . . ?
C23G C24G H24G 127.8 . . ?
C23G C24G C25G 104.3(7) . . ?
C25G C24G H24G 127.8 . . ?
N21G C25G C16G 117.3(6) . . ?
N21G C25G C24G 112.3(6) . . ?
C24G C25G C16G 130.4(7) . . ?
N22G C26G H26M 108.7 . . ?
N22G C26G H26N 108.7 . . ?
N22G C26G C51G 114.1(5) . . ?
H26M C26G H26N 107.6 . . ?
C51G C26G H26M 108.7 . . ?
C51G C26G H26N 108.7 . . ?
C32G N31G Ni7 126.1(6) . 2_667 ?
C36G N31G Ni7 116.1(5) . 2_667 ?
C36G N31G C32G 117.6(7) . . ?
N31G C32G H32G 118.9 . . ?
N31G C32G C33G 122.2(8) . . ?
C33G C32G H32G 118.9 . . ?
C32G C33G H33G 120.4 . . ?
C32G C33G C34G 119.1(8) . . ?
C34G C33G H33G 120.4 . . ?
C33G C34G H34G 120.2 . . ?
C35G C34G C33G 119.7(8) . . ?
C35G C34G H34G 120.2 . . ?
C34G C35G H35G 121.6 . . ?
C34G C35G C36G 116.8(8) . . ?
C36G C35G H35G 121.6 . . ?
N31G C36G C35G 124.5(7) . . ?
N31G C36G C45G 114.9(7) . . ?
C35G C36G C45G 120.6(7) . . ?
N42G N41G Ni7 140.7(5) . 2_667 ?
C45G N41G Ni7 114.1(5) . 2_667 ?
C45G N41G N42G 104.9(6) . . ?
N41G N42G C46G 121.5(6) . . ?
C43G N42G N41G 110.2(6) . . ?
C43G N42G C46G 127.9(6) . . ?
N42G C43G H43G 125.3 . . ?
C44G C43G N42G 109.4(7) . . ?
C44G C43G H43G 125.3 . . ?
C43G C44G H44G 127.9 . . ?
C43G C44G C45G 104.2(7) . . ?
C45G C44G H44G 127.9 . . ?
N41G C45G C36G 117.1(7) . . ?
N41G C45G C44G 111.2(6) . . ?
C44G C45G C36G 131.8(7) . . ?
N42G C46G H46M 109.0 . . ?
N42G C46G H46N 109.0 . . ?
N42G C46G C61G 112.7(6) . . ?
H46M C46G H46N 107.8 . . ?
C61G C46G H46M 109.0 . . ?
C61G C46G H46N 109.0 . . ?
C52G C51G C26G 121.1(6) . . ?
C52G C51G C56G 120.3(6) . . ?
C56G C51G C26G 118.6(6) . . ?
C51G C52G H52G 118.9 . . ?
C51G C52G C53G 122.1(6) . . ?
C53G C52G H52G 118.9 . . ?
C52G C53G H53G 120.8 . . ?
C54G C53G C52G 118.4(6) . . ?
C54G C53G H53G 120.8 . . ?
C53G C54G H54G 118.8 . . ?
C53G C54G C55G 122.4(6) . . ?
C55G C54G H54G 118.8 . . ?
C54G C55G C56G 118.1(6) . . ?
C54G C55G C61G 123.0(6) . . ?
C61G C55G C56G 119.0(6) . . ?
C51G C56G C55G 118.6(6) . . ?
C64G C56G C51G 123.2(6) . . ?
C64G C56G C55G 118.2(6) . . ?
C55G C61G C46G 117.4(6) . . ?
C62G C61G C46G 122.6(6) . . ?
C62G C61G C55G 120.0(6) . . ?
C61G C62G H62G 119.9 . . ?
C61G C62G C63G 120.1(6) . . ?
C63G C62G H62G 119.9 . . ?
C62G C63G H63G 119.1 . . ?
C64G C63G C62G 121.7(6) . . ?
C64G C63G H63G 119.1 . . ?
C56G C64G H64G 119.5 . . ?
C63G C64G C56G 121.0(6) . . ?
C63G C64G H64G 119.5 . . ?
C12H N11H Ni5 127.3(4) . . ?
C16H N11H Ni5 115.6(4) . . ?
C16H N11H C12H 117.1(5) . . ?
N11H C12H H12H 118.6 . . ?
N11H C12H C13H 122.8(6) . . ?
C13H C12H H12H 118.6 . . ?
C12H C13H H13H 120.4 . . ?
C14H C13H C12H 119.2(6) . . ?
C14H C13H H13H 120.4 . . ?
C13H C14H H14H 120.4 . . ?
C13H C14H C15H 119.3(6) . . ?
C15H C14H H14H 120.4 . . ?
C14H C15H H15H 120.2 . . ?
C14H C15H C16H 119.6(6) . . ?
C16H C15H H15H 120.2 . . ?
N11H C16H C15H 121.9(6) . . ?
N11H C16H C25H 114.9(6) . . ?
C15H C16H C25H 123.2(6) . . ?
N22H N21H Ni5 139.6(4) . . ?
C25H N21H Ni5 112.2(4) . . ?
C25H N21H N22H 105.2(5) . . ?
N21H N22H C26H 122.8(6) . . ?
C23H N22H N21H 110.8(6) . . ?
C23H N22H C26H 125.9(6) . . ?
N22H C23H H23H 125.5 . . ?
N22H C23H C24H 108.9(7) . . ?
C24H C23H H23H 125.5 . . ?
C23H C24H H24H 127.9 . . ?
C23H C24H C25H 104.1(7) . . ?
C25H C24H H24H 127.9 . . ?
N21H C25H C16H 117.8(6) . . ?
N21H C25H C24H 111.0(6) . . ?
C24H C25H C16H 131.1(6) . . ?
N22H C26H H26O 108.8 . . ?
N22H C26H H26P 108.8 . . ?
N22H C26H C51H 113.8(6) . . ?
H26O C26H H26P 107.7 . . ?
C51H C26H H26O 108.8 . . ?
C51H C26H H26P 108.8 . . ?
C32H N31H Ni6 126.9(6) . . ?
C32H N31H C36H 117.2(7) . . ?
C36H N31H Ni6 115.7(5) . . ?
N31H C32H H32H 119.3 . . ?
N31H C32H C33H 121.4(8) . . ?
C33H C32H H32H 119.3 . . ?
C32H C33H H33H 119.8 . . ?
C34H C33H C32H 120.4(9) . . ?
C34H C33H H33H 119.8 . . ?
C33H C34H H34H 121.1 . . ?
C33H C34H C35H 117.8(8) . . ?
C35H C34H H34H 121.1 . . ?
C34H C35H H35H 119.8 . . ?
C34H C35H C36H 120.4(8) . . ?
C36H C35H H35H 119.8 . . ?
N31H C36H C35H 122.8(8) . . ?
N31H C36H C45H 114.0(7) . . ?
C35H C36H C45H 123.1(8) . . ?
N42H N41H Ni6 140.1(5) . . ?
C45H N41H Ni6 114.7(5) . . ?
C45H N41H N42H 104.9(6) . . ?
N41H N42H C46H 123.1(6) . . ?
C43H N42H N41H 110.4(7) . . ?
C43H N42H C46H 126.4(7) . . ?
N42H C43H H43H 125.8 . . ?
N42H C43H C44H 108.5(8) . . ?
C44H C43H H43H 125.8 . . ?
C43H C44H H44H 128.1 . . ?
C43H C44H C45H 103.7(8) . . ?
C45H C44H H44H 128.1 . . ?
N41H C45H C36H 117.6(7) . . ?
N41H C45H C44H 112.5(7) . . ?
C44H C45H C36H 130.0(8) . . ?
N42H C46H H46O 108.7 . . ?
N42H C46H H46P 108.7 . . ?
N42H C46H C61H 114.4(7) . . ?
H46O C46H H46P 107.6 . . ?
C61H C46H H46O 108.7 . . ?
C61H C46H H46P 108.7 . . ?
C52H C51H C26H 120.4(7) . . ?
C52H C51H C56H 120.1(7) . . ?
C56H C51H C26H 119.5(6) . . ?
C51H C52H H52H 119.4 . . ?
C51H C52H C53H 121.3(7) . . ?
C53H C52H H52H 119.4 . . ?
C52H C53H H53H 120.0 . . ?
C54H C53H C52H 119.9(7) . . ?
C54H C53H H53H 120.0 . . ?
C53H C54H H54H 119.5 . . ?
C53H C54H C55H 121.0(7) . . ?
C55H C54H H54H 119.5 . . ?
C54H C55H C56H 118.1(7) . . ?
C54H C55H C61H 122.3(7) . . ?
C61H C55H C56H 119.6(6) . . ?
C51H C56H C55H 119.5(6) . . ?
C51H C56H C64H 122.2(7) . . ?
C55H C56H C64H 118.3(7) . . ?
C55H C61H C46H 117.9(7) . . ?
C62H C61H C46H 122.5(8) . . ?
C62H C61H C55H 119.5(7) . . ?
C61H C62H H62H 119.6 . . ?
C61H C62H C63H 120.7(8) . . ?
C63H C62H H62H 119.6 . . ?
C62H C63H H63H 119.2 . . ?
C64H C63H C62H 121.5(7) . . ?
C64H C63H H63H 119.2 . . ?
C56H C64H H64H 119.8 . . ?
C63H C64H C56H 120.3(7) . . ?
C63H C64H H64H 119.8 . . ?
C12I N11I Ni5 128.5(5) . . ?
C12I N11I C16I 116.4(7) . . ?
C16I N11I Ni5 115.1(5) . . ?
N11I C12I H12I 117.5 . . ?
N11I C12I C13I 125.0(8) . . ?
C13I C12I H12I 117.5 . . ?
C12I C13I H13I 121.5 . . ?
C14I C13I C12I 117.0(9) . . ?
C14I C13I H13I 121.5 . . ?
C13I C14I H14I 119.8 . . ?
C15I C14I C13I 120.3(8) . . ?
C15I C14I H14I 119.8 . . ?
C14I C15I H15I 120.3 . . ?
C14I C15I C16I 119.5(8) . . ?
C16I C15I H15I 120.3 . . ?
N11I C16I C15I 121.8(9) . . ?
N11I C16I C25I 114.6(6) . . ?
C15I C16I C25I 123.5(8) . . ?
N22I N21I Ni5 140.3(5) . . ?
C25I N21I Ni5 114.4(5) . . ?
C25I N21I N22I 105.0(6) . . ?
N21I N22I C26I 121.9(6) . . ?
C23I N22I N21I 112.7(8) . . ?
C23I N22I C26I 125.1(8) . . ?
N22I C23I H23I 126.7 . . ?
N22I C23I C24I 106.5(9) . . ?
C24I C23I H23I 126.7 . . ?
C23I C24I H24I 127.2 . . ?
C23I C24I C25I 105.6(8) . . ?
C25I C24I H24I 127.2 . . ?
N21I C25I C16I 118.4(7) . . ?
N21I C25I C24I 110.1(9) . . ?
C24I C25I C16I 131.4(8) . . ?
N22I C26I H26Q 109.2 . . ?
N22I C26I H26R 109.2 . . ?
N22I C26I C51I 112.0(7) . . ?
H26Q C26I H26R 107.9 . . ?
C51I C26I H26Q 109.2 . . ?
C51I C26I H26R 109.2 . . ?
C32I N31I Ni8 126.9(7) . . ?
C36I N31I Ni8 116.0(6) . . ?
C36I N31I C32I 117.1(8) . . ?
N31I C32I H32I 118.8 . . ?
N31I C32I C33I 122.5(10) . . ?
C33I C32I H32I 118.8 . . ?
C32I C33I H33I 119.4 . . ?
C32I C33I C34I 121.1(10) . . ?
C34I C33I H33I 119.4 . . ?
C33I C34I H34I 121.2 . . ?
C33I C34I C35I 117.6(10) . . ?
C35I C34I H34I 121.2 . . ?
C34I C35I H35I 120.2 . . ?
C34I C35I C36I 119.6(9) . . ?
C36I C35I H35I 120.2 . . ?
N31I C36I C35I 122.2(9) . . ?
N31I C36I C45I 115.0(8) . . ?
C35I C36I C45I 122.8(8) . . ?
N42I N41I Ni8 143.1(5) . . ?
C45I N41I Ni8 112.7(5) . . ?
C45I N41I N42I 104.3(6) . . ?
N41I N42I C46I 123.3(7) . . ?
C43I N42I N41I 110.6(7) . . ?
C43I N42I C46I 125.3(8) . . ?
N42I C43I H43I 126.4 . . ?
C44I C43I N42I 107.3(8) . . ?
C44I C43I H43I 126.4 . . ?
C43I C44I H44I 127.2 . . ?
C43I C44I C45I 105.6(8) . . ?
C45I C44I H44I 127.2 . . ?
N41I C45I C36I 118.1(7) . . ?
N41I C45I C44I 112.2(8) . . ?
C44I C45I C36I 129.7(8) . . ?
N42I C46I H46Q 108.9 . . ?
N42I C46I H46R 108.9 . . ?
N42I C46I C61I 113.3(7) . . ?
H46Q C46I H46R 107.7 . . ?
C61I C46I H46Q 108.9 . . ?
C61I C46I H46R 108.9 . . ?
C52I C51I C26I 123.8(8) . . ?
C52I C51I C56I 119.9(7) . . ?
C56I C51I C26I 116.3(7) . . ?
C51I C52I H52I 120.2 . . ?
C51I C52I C53I 119.7(8) . . ?
C53I C52I H52I 120.2 . . ?
C52I C53I H53I 118.7 . . ?
C54I C53I C52I 122.7(8) . . ?
C54I C53I H53I 118.7 . . ?
C53I C54I H54I 120.0 . . ?
C53I C54I C55I 119.9(8) . . ?
C55I C54I H54I 120.0 . . ?
C56I C55I C54I 118.5(8) . . ?
C56I C55I C61I 119.6(7) . . ?
C61I C55I C54I 122.0(8) . . ?
C55I C56I C51I 119.3(7) . . ?
C55I C56I C64I 119.4(8) . . ?
C64I C56I C51I 121.4(7) . . ?
C55I C61I C46I 120.1(7) . . ?
C62I C61I C46I 120.2(8) . . ?
C62I C61I C55I 119.7(8) . . ?
C61I C62I H62I 120.0 . . ?
C61I C62I C63I 120.1(9) . . ?
C63I C62I H62I 120.0 . . ?
C64I C63I C62I 120.7(8) . . ?
C56I C64I H64I 119.9 . . ?
C63I C64I C56I 120.2(8) . . ?
C63I C64I H64I 119.9 . . ?
C12J N11J Ni6 126.8(6) . . ?
C12J N11J C16J 117.9(7) . . ?
C16J N11J Ni6 115.1(6) . . ?
N11J C12J H12J 118.7 . . ?
N11J C12J C13J 122.7(9) . . ?
C13J C12J H12J 118.7 . . ?
C12J C13J H13J 119.7 . . ?
C12J C13J C14J 120.5(9) . . ?
C14J C13J H13J 119.7 . . ?
C13J C14J H14J 121.7 . . ?
C15J C14J C13J 116.6(9) . . ?
C15J C14J H14J 121.7 . . ?
C14J C15J H15J 119.4 . . ?
C14J C15J C16J 121.2(9) . . ?
C16J C15J H15J 119.4 . . ?
N11J C16J C15J 121.0(8) . . ?
N11J C16J C25J 115.2(7) . . ?
C15J C16J C25J 123.8(8) . . ?
N22J N21J Ni6 141.6(5) . . ?
C25J N21J Ni6 112.9(5) . . ?
C25J N21J N22J 105.2(6) . . ?
N21J N22J C26J 121.7(6) . . ?
C23J N22J N21J 110.4(6) . . ?
C23J N22J C26J 127.1(7) . . ?
N22J C23J H23J 125.4 . . ?
C24J C23J N22J 109.1(8) . . ?
C24J C23J H23J 125.4 . . ?
C23J C24J H24J 127.8 . . ?
C23J C24J C25J 104.4(7) . . ?
C25J C24J H24J 127.8 . . ?
N21J C25J C16J 118.7(7) . . ?
N21J C25J C24J 110.8(7) . . ?
C24J C25J C16J 130.5(8) . . ?
N22J C26J H26S 108.6 . . ?
N22J C26J H26T 108.6 . . ?
N22J C26J C51J 114.5(6) . . ?
H26S C26J H26T 107.6 . . ?
C51J C26J H26S 108.6 . . ?
C51J C26J H26T 108.6 . . ?
C32J N31J Ni7 127.4(5) . . ?
C32J N31J C36J 117.1(7) . . ?
C36J N31J Ni7 115.4(6) . . ?
N31J C32J H32J 118.8 . . ?
N31J C32J C33J 122.4(8) . . ?
C33J C32J H32J 118.8 . . ?
C32J C33J H33J 120.4 . . ?
C32J C33J C34J 119.2(9) . . ?
C34J C33J H33J 120.4 . . ?
C33J C34J H34J 120.8 . . ?
C35J C34J C33J 118.4(9) . . ?
C35J C34J H34J 120.8 . . ?
C34J C35J H35J 119.8 . . ?
C34J C35J C36J 120.4(9) . . ?
C36J C35J H35J 119.8 . . ?
N31J C36J C35J 122.3(9) . . ?
N31J C36J C45J 115.1(7) . . ?
C35J C36J C45J 122.6(8) . . ?
N42J N41J Ni7 140.1(5) . . ?
C45J N41J Ni7 113.9(6) . . ?
C45J N41J N42J 104.9(6) . . ?
N41J N42J C43J 111.4(8) . . ?
N41J N42J C46J 122.2(6) . . ?
C43J N42J C46J 126.1(8) . . ?
N42J C43J H43J 126.7 . . ?
C44J C43J N42J 106.7(9) . . ?
C44J C43J H43J 126.7 . . ?
C43J C44J H44J 126.6 . . ?
C43J C44J C45J 106.9(8) . . ?
C45J C44J H44J 126.6 . . ?
N41J C45J C36J 117.3(7) . . ?
N41J C45J C44J 110.1(9) . . ?
C44J C45J C36J 132.2(8) . . ?
N42J C46J H46S 109.0 . . ?
N42J C46J H46T 109.0 . . ?
N42J C46J C61J 113.1(7) . . ?
H46S C46J H46T 107.8 . . ?
C61J C46J H46S 109.0 . . ?
C61J C46J H46T 109.0 . . ?
C52J C51J C26J 121.0(8) . . ?
C52J C51J C56J 119.6(7) . . ?
C56J C51J C26J 119.4(7) . . ?
C51J C52J H52J 119.5 . . ?
C51J C52J C53J 121.1(8) . . ?
C53J C52J H52J 119.5 . . ?
C52J C53J H53J 120.2 . . ?
C54J C53J C52J 119.5(8) . . ?
C54J C53J H53J 120.2 . . ?
C53J C54J H54J 119.4 . . ?
C53J C54J C55J 121.3(8) . . ?
C55J C54J H54J 119.4 . . ?
C54J C55J C56J 119.8(7) . . ?
C54J C55J C61J 123.4(7) . . ?
C56J C55J C61J 116.8(7) . . ?
C55J C56J C51J 118.6(7) . . ?
C64J C56J C51J 119.9(7) . . ?
C64J C56J C55J 121.5(7) . . ?
C55J C61J C46J 118.4(7) . . ?
C62J C61J C46J 120.4(8) . . ?
C62J C61J C55J 121.1(7) . . ?
C61J C62J H62J 119.3 . . ?
C61J C62J C63J 121.4(8) . . ?
C63J C62J H62J 119.3 . . ?
C62J C63J H63J 119.9 . . ?
C64J C63J C62J 120.3(8) . . ?
C64J C63J H63J 119.9 . . ?
C56J C64J H64J 120.6 . . ?
C63J C64J C56J 118.7(8) . . ?
C63J C64J H64J 120.6 . . ?
C12K N11K Ni7 126.6(5) . . ?
C12K N11K C16K 117.6(7) . . ?
C16K N11K Ni7 115.8(5) . . ?
N11K C12K H12K 118.4 . . ?
N11K C12K C13K 123.1(9) . . ?
C13K C12K H12K 118.4 . . ?
C12K C13K H13K 121.2 . . ?
C14K C13K C12K 117.7(10) . . ?
C14K C13K H13K 121.2 . . ?
C13K C14K H14K 119.8 . . ?
C13K C14K C15K 120.5(10) . . ?
C15K C14K H14K 119.8 . . ?
C14K C15K H15K 120.9 . . ?
C14K C15K C16K 118.2(10) . . ?
C16K C15K H15K 120.9 . . ?
N11K C16K C15K 122.9(9) . . ?
N11K C16K C25K 114.6(7) . . ?
C15K C16K C25K 122.5(8) . . ?
N22K N21K Ni7 143.9(5) . . ?
C25K N21K Ni7 111.2(5) . . ?
C25K N21K N22K 104.9(6) . . ?
N21K N22K C26K 123.2(6) . . ?
C23K N22K N21K 110.3(8) . . ?
C23K N22K C26K 125.2(8) . . ?
N22K C23K H23K 124.9 . . ?
N22K C23K C24K 110.2(8) . . ?
C24K C23K H23K 124.9 . . ?
C23K C24K H24K 128.3 . . ?
C23K C24K C25K 103.5(8) . . ?
C25K C24K H24K 128.3 . . ?
N21K C25K C16K 119.8(7) . . ?
N21K C25K C24K 111.2(8) . . ?
C24K C25K C16K 128.8(8) . . ?
N22K C26K H26U 108.7 . . ?
N22K C26K H26V 108.7 . . ?
N22K C26K C51K 114.2(8) . . ?
H26U C26K H26V 107.6 . . ?
C51K C26K H26U 108.7 . . ?
C51K C26K H26V 108.7 . . ?
C32K N31K Ni8 127.2(8) . . ?
C36K N31K Ni8 116.0(7) . . ?
C36K N31K C32K 116.6(10) . . ?
N31K C32K H32K 117.5 . . ?
N31K C32K C33K 124.9(11) . . ?
C33K C32K H32K 117.5 . . ?
C32K C33K H33K 121.0 . . ?
C32K C33K C34K 117.9(11) . . ?
C34K C33K H33K 121.0 . . ?
C33K C34K H34K 121.2 . . ?
C35K C34K C33K 117.6(11) . . ?
C35K C34K H34K 121.2 . . ?
C34K C35K H35K 121.3 . . ?
C34K C35K C36K 117.5(11) . . ?
C36K C35K H35K 121.3 . . ?
N31K C36K C35K 125.1(11) . . ?
N31K C36K C45K 114.7(10) . . ?
C35K C36K C45K 120.0(11) . . ?
N42K N41K Ni8 139.7(6) . . ?
C45K N41K Ni8 114.4(6) . . ?
C45K N41K N42K 105.7(8) . . ?
N41K N42K C46K 120.1(7) . . ?
C43K N42K N41K 111.1(8) . . ?
C43K N42K C46K 128.5(8) . . ?
N42K C43K H43K 125.7 . . ?
N42K C43K C44K 108.6(9) . . ?
C44K C43K H43K 125.7 . . ?
C43K C44K H44K 127.8 . . ?
C43K C44K C45K 104.4(9) . . ?
C45K C44K H44K 127.8 . . ?
N41K C45K C36K 117.3(9) . . ?
N41K C45K C44K 110.1(9) . . ?
C44K C45K C36K 132.5(10) . . ?
N42K C46K H46U 108.9 . . ?
N42K C46K H46V 108.9 . . ?
N42K C46K C61K 113.2(8) . . ?
H46U C46K H46V 107.7 . . ?
C61K C46K H46U 108.9 . . ?
C61K C46K H46V 108.9 . . ?
C52K C51K C26K 118.9(8) . . ?
C52K C51K C56K 120.6(8) . . ?
C56K C51K C26K 120.4(9) . . ?
C51K C52K H52K 119.0 . . ?
C51K C52K C53K 121.9(8) . . ?
C53K C52K H52K 119.0 . . ?
C52K C53K H53K 120.4 . . ?
C54K C53K C52K 119.2(9) . . ?
C54K C53K H53K 120.4 . . ?
C53K C54K H54K 119.8 . . ?
C53K C54K C55K 120.3(9) . . ?
C55K C54K H54K 119.8 . . ?
C54K C55K C56K 119.9(9) . . ?
C61K C55K C54K 122.0(8) . . ?
C61K C55K C56K 118.0(9) . . ?
C51K C56K C55K 117.8(9) . . ?
C64K C56K C51K 122.9(8) . . ?
C64K C56K C55K 119.3(9) . . ?
C55K C61K C46K 116.8(9) . . ?
C62K C61K C46K 122.1(9) . . ?
C62K C61K C55K 121.1(9) . . ?
C61K C62K H62K 120.0 . . ?
C61K C62K C63K 120.1(9) . . ?
C63K C62K H62K 120.0 . . ?
C62K C63K H63K 119.9 . . ?
C64K C63K C62K 120.1(10) . . ?
C64K C63K H63K 119.9 . . ?
C56K C64K H64K 119.3 . . ?
C63K C64K C56K 121.3(9) . . ?
C63K C64K H64K 119.3 . . ?
C12L N11L Ni8 123.7(7) . . ?
C16L N11L Ni8 115.0(5) . . ?
C16L N11L C12L 121.2(8) . . ?
N11L C12L H12L 120.8 . . ?
N11L C12L C13L 118.4(10) . . ?
C13L C12L H12L 120.8 . . ?
C12L C13L H13L 119.7 . . ?
C14L C13L C12L 120.6(9) . . ?
C14L C13L H13L 119.7 . . ?
C13L C14L H14L 119.8 . . ?
C13L C14L C15L 120.3(10) . . ?
C15L C14L H14L 119.8 . . ?
C14L C15L H15L 121.5 . . ?
C16L C15L C14L 117.0(9) . . ?
C16L C15L H15L 121.5 . . ?
N11L C16L C15L 122.4(8) . . ?
N11L C16L C25L 114.7(8) . . ?
C15L C16L C25L 122.8(9) . . ?
N22L N21L Ni8 141.9(6) . . ?
C25L N21L Ni8 112.4(5) . . ?
C25L N21L N22L 105.8(7) . . ?
N21L N22L C26L 121.2(7) . . ?
C23L N22L N21L 110.7(7) . . ?
C23L N22L C26L 127.9(7) . . ?
N22L C23L H23L 125.2 . . ?
N22L C23L C24L 109.6(8) . . ?
C24L C23L H23L 125.2 . . ?
C23L C24L H24L 128.7 . . ?
C23L C24L C25L 102.5(8) . . ?
C25L C24L H24L 128.7 . . ?
N21L C25L C16L 118.8(9) . . ?
N21L C25L C24L 111.4(7) . . ?
C24L C25L C16L 129.6(9) . . ?
N22L C26L H26W 109.2 . . ?
N22L C26L H26X 109.2 . . ?
N22L C26L C51L 111.9(7) . . ?
H26W C26L H26X 107.9 . . ?
C51L C26L H26W 109.2 . . ?
C51L C26L H26X 109.2 . . ?
C32L N31L Ni6 126.9(7) . 2_667 ?
C36L N31L Ni6 115.6(5) . 2_667 ?
C36L N31L C32L 117.4(8) . . ?
N31L C32L H32L 119.8 . . ?
N31L C32L C33L 120.4(10) . . ?
C33L C32L H32L 119.8 . . ?
C32L C33L H33L 119.4 . . ?
C34L C33L C32L 121.2(11) . . ?
C34L C33L H33L 119.4 . . ?
C33L C34L H34L 120.4 . . ?
C33L C34L C35L 119.3(11) . . ?
C35L C34L H34L 120.4 . . ?
C34L C35L H35L 121.3 . . ?
C34L C35L C36L 117.4(10) . . ?
C36L C35L H35L 121.3 . . ?
N31L C36L C35L 124.2(8) . . ?
N31L C36L C45L 114.8(7) . . ?
C35L C36L C45L 121.1(9) . . ?
N42L N41L Ni6 141.7(5) . 2_667 ?
C45L N41L Ni6 114.2(5) . 2_667 ?
C45L N41L N42L 103.9(6) . . ?
N41L N42L C46L 122.1(6) . . ?
C43L N42L N41L 112.5(6) . . ?
C43L N42L C46L 125.3(7) . . ?
N42L C43L H43L 126.6 . . ?
N42L C43L C44L 106.9(7) . . ?
C44L C43L H43L 126.6 . . ?
C43L C44L H44L 127.2 . . ?
C43L C44L C45L 105.6(7) . . ?
C45L C44L H44L 127.2 . . ?
N41L C45L C36L 117.8(8) . . ?
N41L C45L C44L 111.1(7) . . ?
C44L C45L C36L 131.0(8) . . ?
N42L C46L H46W 108.4 . . ?
N42L C46L H46X 108.4 . . ?
N42L C46L C61L 115.5(6) . . ?
H46W C46L H46X 107.5 . . ?
C61L C46L H46W 108.4 . . ?
C61L C46L H46X 108.4 . . ?
C52L C51L C26L 120.8(7) . . ?
C52L C51L C56L 121.0(7) . . ?
C56L C51L C26L 118.1(7) . . ?
C51L C52L H52L 119.9 . . ?
C51L C52L C53L 120.2(8) . . ?
C53L C52L H52L 119.9 . . ?
C52L C53L H53L 119.4 . . ?
C54L C53L C52L 121.3(8) . . ?
C54L C53L H53L 119.4 . . ?
C53L C54L H54L 120.0 . . ?
C53L C54L C55L 120.1(7) . . ?
C55L C54L H54L 120.0 . . ?
C54L C55L C56L 120.1(7) . . ?
C54L C55L C61L 120.4(7) . . ?
C61L C55L C56L 119.4(7) . . ?
C51L C56L C55L 117.2(7) . . ?
C64L C56L C51L 124.3(7) . . ?
C64L C56L C55L 118.5(7) . . ?
C55L C61L C46L 118.2(7) . . ?
C62L C61L C46L 121.1(7) . . ?
C62L C61L C55L 120.7(7) . . ?
C61L C62L H62L 120.8 . . ?
C61L C62L C63L 118.3(8) . . ?
C63L C62L H62L 120.8 . . ?
C62L C63L H63L 118.9 . . ?
C64L C63L C62L 122.1(8) . . ?
C64L C63L H63L 118.9 . . ?
C56L C64L H64L 119.6 . . ?
C63L C64L C56L 120.9(7) . . ?
C63L C64L H64L 119.6 . . ?
C24M C11M C12M 113.9(10) . . ?
O25M C11M C12M 120.8(10) . . ?
O25M C11M C24M 125.3(11) . . ?
C11M C12M Br1M 118.5(7) . . ?
C13M C12M Br1M 120.7(8) . . ?
C13M C12M C11M 120.8(10) . . ?
C12M C13M O14M 117.3(9) . . ?
C12M C13M C22M 124.0(10) . . ?
O14M C13M C22M 118.5(9) . . ?
C13M O14M C15M 121.1(9) . . ?
O14M C15M C20M 119.3(10) . . ?
C16M C15M O14M 115.0(11) . . ?
C16M C15M C20M 125.5(11) . . ?
C15M C16M Br2M 123.6(9) . . ?
C15M C16M C17M 123.1(12) . . ?
C17M C16M Br2M 113.3(9) . . ?
C16M C17M C18M 110.0(12) . . ?
O28M C17M C16M 127.8(14) . . ?
O28M C17M C18M 122.0(13) . . ?
C17M C18M Br3M 116.4(10) . . ?
C19M C18M Br3M 118.6(11) . . ?
C19M C18M C17M 125.0(12) . . ?
C18M C19M H19M 119.4 . . ?
C18M C19M C20M 121.3(13) . . ?
C20M C19M H19M 119.4 . . ?
C15M C20M C19M 114.8(11) . . ?
C21M C20M C15M 118.8(10) . . ?
C21M C20M C19M 126.2(12) . . ?
C20M C21M C22M 121.4(10) . . ?
C20M C21M C31M 115.6(10) . . ?
C22M C21M C31M 123.0(10) . . ?
C21M C22M C13M 120.6(10) . . ?
C21M C22M C23M 124.6(10) . . ?
C23M C22M C13M 114.6(9) . . ?
C22M C23M H23M 118.1 . . ?
C24M C23M C22M 123.8(9) . . ?
C24M C23M H23M 118.1 . . ?
C11M C24M Br4M 114.8(8) . . ?
C23M C24M Br4M 122.8(8) . . ?
C23M C24M C11M 122.4(11) . . ?
C32M C31M C21M 122.2(8) . . ?
C36M C31M C21M 119.4(10) . . ?
C36M C31M C32M 118.3(10) . . ?
C31M C32M C37M 121.8(10) . . ?
C33M C32M C31M 119.3(9) . . ?
C33M C32M C37M 118.9(10) . . ?
C32M C33M H33M 118.2 . . ?
C34M C33M C32M 123.6(10) . . ?
C34M C33M H33M 118.2 . . ?
C33M C34M H34M 121.7 . . ?
C33M C34M C35M 116.6(10) . . ?
C35M C34M H34M 121.7 . . ?
C34M C35M H35M 119.2 . . ?
C36M C35M C34M 121.6(10) . . ?
C36M C35M H35M 119.2 . . ?
C31M C36M H36M 119.8 . . ?
C35M C36M C31M 120.4(10) . . ?
C35M C36M H36M 119.8 . . ?
O38M C37M C32M 118.7(10) . . ?
O38M C37M O39M 124.1(10) . . ?
O39M C37M C32M 117.1(10) . . ?
C12N C11N C24N 113.5(5) . . ?
O25N C11N C12N 123.3(6) . . ?
O25N C11N C24N 123.1(5) . . ?
C11N C12N Br1N 117.1(4) . . ?
C13N C12N Br1N 120.7(4) . . ?
C13N C12N C11N 122.1(5) . . ?
C12N C13N C22N 122.7(5) . . ?
O14N C13N C12N 116.9(5) . . ?
O14N C13N C22N 120.3(5) . . ?
C15N O14N C13N 120.3(5) . . ?
O14N C15N C20N 120.9(5) . . ?
C16N C15N O14N 116.6(6) . . ?
C16N C15N C20N 122.5(6) . . ?
C15N C16N Br2N 121.6(5) . . ?
C15N C16N C17N 121.8(6) . . ?
C17N C16N Br2N 116.7(4) . . ?
C18N C17N C16N 113.1(5) . . ?
O28N C17N C16N 122.4(6) . . ?
O28N C17N C18N 124.4(6) . . ?
C17N C18N Br3N 116.0(4) . . ?
C19N C18N Br3N 119.0(5) . . ?
C19N C18N C17N 125.1(6) . . ?
C18N C19N H19N 119.9 . . ?
C18N C19N C20N 120.1(6) . . ?
C20N C19N H19N 119.9 . . ?
C15N C20N C19N 117.0(5) . . ?
C21N C20N C15N 120.1(5) . . ?
C21N C20N C19N 122.9(6) . . ?
C20N C21N C22N 117.8(6) . . ?
C20N C21N C31N 123.2(5) . . ?
C22N C21N C31N 118.7(5) . . ?
C13N C22N C21N 120.5(5) . . ?
C13N C22N C23N 116.4(5) . . ?
C21N C22N C23N 123.1(6) . . ?
C22N C23N H23N 119.6 . . ?
C24N C23N C22N 120.8(6) . . ?
C24N C23N H23N 119.6 . . ?
C11N C24N Br4N 116.1(4) . . ?
C23N C24N Br4N 119.5(5) . . ?
C23N C24N C11N 124.4(5) . . ?
C32N C31N C21N 124.9(6) . . ?
C32N C31N C36N 120.5(6) . . ?
C36N C31N C21N 114.5(6) . . ?
C31N C32N C37N 121.8(6) . . ?
C33N C32N C31N 118.4(6) . . ?
C33N C32N C37N 119.8(6) . . ?
C32N C33N H33N 119.3 . . ?
C34N C33N C32N 121.4(7) . . ?
C34N C33N H33N 119.3 . . ?
C33N C34N H34N 119.6 . . ?
C33N C34N C35N 120.7(7) . . ?
C35N C34N H34N 119.6 . . ?
C34N C35N H35N 120.5 . . ?
C36N C35N C34N 118.9(7) . . ?
C36N C35N H35N 120.5 . . ?
C31N C36N H36N 120.0 . . ?
C35N C36N C31N 120.0(6) . . ?
C35N C36N H36N 120.0 . . ?
O38N C37N C32N 115.9(7) . . ?
O39N C37N C32N 118.1(6) . . ?
O39N C37N O38N 126.0(7) . . ?
F12X B11X F13X 109.0(9) . . ?
F12X B11X F14X 96.8(8) . . ?
F12X B11X F15X 126.2(11) . . ?
F13X B11X F14X 115.3(10) . . ?
F15X B11X F13X 108.6(9) . . ?
F15X B11X F14X 100.3(9) . . ?
F17X B16X F19X 108.5(7) . . ?
F18X B16X F17X 113.5(7) . . ?
F18X B16X F19X 109.5(7) . . ?
F20X B16X F17X 107.3(7) . . ?
F20X B16X F18X 109.6(7) . . ?
F20X B16X F19X 108.4(7) . . ?
F23X B21X F22X 114.2(8) . . ?
F24X B21X F22X 108.4(7) . . ?
F24X B21X F23X 105.5(8) . . ?
F25X B21X F22X 110.6(7) . . ?
F25X B21X F23X 103.5(8) . . ?
F25X B21X F24X 114.7(9) . . ?
F27X B26X F28X 111.0(7) . . ?
F27X B26X F29X 112.3(8) . . ?
F27X B26X F30X 105.7(8) . . ?
F28X B26X F29X 109.0(7) . . ?
F28X B26X F30X 108.4(7) . . ?
F29X B26X F30X 110.3(8) . . ?
F33X B31X F32X 108.3(5) . . ?
F34X B31X F32X 108.6(6) . . ?
F34X B31X F33X 108.6(6) . . ?
F34X B31X F35X 111.2(6) . . ?
F35X B31X F32X 110.0(6) . . ?
F35X B31X F33X 110.1(5) . . ?
F37X B36X F38X 107.9(7) . . ?
F37X B36X F40X 110.5(6) . . ?
F38X B36X F40X 110.0(7) . . ?
F39X B36X F37X 111.6(7) . . ?
F39X B36X F38X 108.9(6) . . ?
F39X B36X F40X 107.9(7) . . ?
F42X B41X F44X 102.2(8) . . ?
F43X B41X F42X 112.5(13) . . ?
F43X B41X F44X 115.3(14) . . ?
F43X B41X F45X 102.8(8) . . ?
F45X B41X F42X 113.4(11) . . ?
F45X B41X F44X 111.1(10) . . ?
F48X B46X F47X 103.4(7) . . ?
F49X B46X F47X 104.7(9) . . ?
F49X B46X F48X 109.9(9) . . ?
F49X B46X F50X 111.0(8) . . ?
F50X B46X F47X 114.1(8) . . ?
F50X B46X F48X 113.2(7) . . ?
F53X B51X F52X 112.0(13) . . ?
F54X B51X F52X 121.6(16) . . ?
F54X B51X F53X 92.4(14) . . ?
F54X B51X F55X 97.0(13) . . ?
F55X B51X F52X 126.0(15) . . ?
F55X B51X F53X 101.5(12) . . ?
F62X B61X F63X 111.6(18) . . ?
F62X B61X F64X 109.5(17) . . ?
F62X B61X F65X 102.4(16) . . ?
F63X B61X F64X 103.8(14) . . ?
F63X B61X F65X 112.8(17) . . ?
F65X B61X F64X 117.0(18) . . ?
F67X B66X F68X 108.0(14) . . ?
F67X B66X F69X 112.7(14) . . ?
F67X B66X F70X 118.2(16) . . ?
F68X B66X F70X 107.6(15) . . ?
F69X B66X F68X 106.7(14) . . ?
F69X B66X F70X 103.0(14) . . ?
F57Y B56Y F58Y 117.1(8) . . ?
F57Y B56Y F59Y 116.3(10) . . ?
F57Y B56Y F60Y 104.4(8) . . ?
F58Y B56Y F60Y 108.3(7) . . ?
F59Y B56Y F58Y 103.8(9) . . ?
F59Y B56Y F60Y 106.2(8) . . ?
F62Y B61Y F63Y 108.0(14) . . ?
F62Y B61Y F64Y 112.3(15) . . ?
F63Y B61Y F64Y 107.7(15) . . ?
F65Y B61Y F62Y 114.2(15) . . ?
F65Y B61Y F63Y 112.3(14) . . ?
F65Y B61Y F64Y 102.1(13) . . ?
F68Y B66Y F67Y 104.2(12) . . ?
F68Y B66Y F70Y 108.8(12) . . ?
F69Y B66Y F67Y 102.5(12) . . ?
F69Y B66Y F68Y 116.8(15) . . ?
F69Y B66Y F70Y 105.7(12) . . ?
F70Y B66Y F67Y 119.4(12) . . ?
F62Z B61Z F63Z 107.4(16) . . ?
F64Z B61Z F62Z 107.5(14) . . ?
F64Z B61Z F63Z 109.7(15) . . ?
F64Z B61Z F65Z 112.9(15) . . ?
F65Z B61Z F62Z 113.3(16) . . ?
F65Z B61Z F63Z 105.9(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N11A 2.117(5) . ?
Ni1 N21A 2.140(6) . ?
Ni1 N11B 2.142(5) . ?
Ni1 N21B 2.129(5) . ?
Ni1 N31E 2.094(5) 2_756 ?
Ni1 N41E 2.125(5) 2_756 ?
Ni2 N31A 2.075(6) . ?
Ni2 N41A 2.098(6) . ?
Ni2 N11C 2.118(6) . ?
Ni2 N21C 2.113(6) . ?
Ni2 N11D 2.090(6) . ?
Ni2 N21D 2.143(6) . ?
Ni3 N31D 2.116(6) . ?
Ni3 N41D 2.087(6) . ?
Ni3 N11E 2.090(6) . ?
Ni3 N21E 2.125(6) . ?
Ni3 N11F 2.089(6) . ?
Ni3 N21F 2.125(6) . ?
Ni4 N31B 2.089(5) . ?
Ni4 N41B 2.118(5) . ?
Ni4 N31C 2.116(5) 2_756 ?
Ni4 N41C 2.172(5) 2_756 ?
Ni4 N31F 2.114(5) . ?
Ni4 N41F 2.101(5) . ?
Ni5 N11G 2.080(6) . ?
Ni5 N21G 2.140(6) . ?
Ni5 N11H 2.071(5) . ?
Ni5 N21H 2.131(5) . ?
Ni5 N11I 2.117(6) . ?
Ni5 N21I 2.109(6) . ?
Ni6 N31H 2.102(6) . ?
Ni6 N41H 2.094(6) . ?
Ni6 N11J 2.106(7) . ?
Ni6 N21J 2.128(6) . ?
Ni6 N31L 2.125(7) 2_667 ?
Ni6 N41L 2.131(6) 2_667 ?
Ni7 N31G 2.133(6) 2_667 ?
Ni7 N41G 2.125(6) 2_667 ?
Ni7 N31J 2.082(6) . ?
Ni7 N41J 2.111(6) . ?
Ni7 N11K 2.100(6) . ?
Ni7 N21K 2.155(6) . ?
Ni8 N31I 2.082(7) . ?
Ni8 N41I 2.158(6) . ?
Ni8 N31K 2.106(8) . ?
Ni8 N41K 2.109(8) . ?
Ni8 N11L 2.086(7) . ?
Ni8 N21L 2.113(7) . ?
N11A C12A 1.341(8) . ?
N11A C16A 1.338(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.372(9) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.381(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.392(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.377(9) . ?
C16A C25A 1.468(9) . ?
N21A N22A 1.347(7) . ?
N21A C25A 1.334(8) . ?
N22A C23A 1.352(10) . ?
N22A C26A 1.447(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.371(10) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.400(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C51A 1.494(10) . ?
N31A C32A 1.345(8) . ?
N31A C36A 1.354(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.397(11) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.365(12) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.388(10) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.385(10) . ?
C36A C45A 1.440(9) . ?
N41A N42A 1.376(7) . ?
N41A C45A 1.337(9) . ?
N42A C43A 1.346(9) . ?
N42A C46A 1.448(9) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.379(10) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.408(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C61A 1.527(10) . ?
C51A C52A 1.358(10) . ?
C51A C56A 1.453(10) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.423(10) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.383(10) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.389(10) . ?
C55A C56A 1.417(10) . ?
C55A C61A 1.453(10) . ?
C56A C64A 1.432(10) . ?
C61A C62A 1.343(10) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.395(10) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.371(10) . ?
C64A H64A 0.9500 . ?
N11B C12B 1.334(8) . ?
N11B C16B 1.345(8) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.391(9) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.358(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.394(10) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.385(9) . ?
C16B C25B 1.470(9) . ?
N21B N22B 1.369(7) . ?
N21B C25B 1.350(8) . ?
N22B C23B 1.358(8) . ?
N22B C26B 1.455(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.367(9) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.409(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C51B 1.486(9) . ?
N31B C32B 1.343(8) . ?
N31B C36B 1.378(8) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.372(9) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.355(9) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.384(9) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.369(8) . ?
C36B C45B 1.434(9) . ?
N41B N42B 1.365(7) . ?
N41B C45B 1.353(8) . ?
N42B C43B 1.357(8) . ?
N42B C46B 1.458(8) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.360(9) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.390(9) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C61B 1.505(9) . ?
C51B C52B 1.368(8) . ?
C51B C56B 1.434(8) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.397(9) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.361(8) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.416(8) . ?
C55B C56B 1.426(9) . ?
C55B C61B 1.420(9) . ?
C56B C64B 1.416(8) . ?
C61B C62B 1.371(9) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.436(9) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.349(9) . ?
C64B H64B 0.9500 . ?
N11C C12C 1.349(9) . ?
N11C C16C 1.336(10) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.357(12) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.340(15) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.406(14) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.360(12) . ?
C16C C25C 1.462(11) . ?
N21C N22C 1.342(7) . ?
N21C C25C 1.328(9) . ?
N22C C23C 1.339(9) . ?
N22C C26C 1.459(9) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.354(11) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.384(11) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C51C 1.513(9) . ?
N31C C32C 1.347(7) . ?
N31C C36C 1.341(8) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.355(9) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.399(9) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.372(9) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.405(8) . ?
C36C C45C 1.464(8) . ?
N41C N42C 1.369(6) . ?
N41C C45C 1.328(8) . ?
N42C C43C 1.352(9) . ?
N42C C46C 1.441(8) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.342(9) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.419(9) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C46C C61C 1.532(9) . ?
C51C C52C 1.368(9) . ?
C51C C56C 1.413(9) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.407(10) . ?
C53C H53C 0.9500 . ?
C53C C54C 1.351(9) . ?
C54C H54C 0.9500 . ?
C54C C55C 1.418(9) . ?
C55C C56C 1.436(9) . ?
C55C C61C 1.428(9) . ?
C56C C64C 1.384(9) . ?
C61C C62C 1.365(9) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.386(9) . ?
C63C H63C 0.9500 . ?
C63C C64C 1.347(9) . ?
C64C H64C 0.9500 . ?
N11D C12D 1.341(9) . ?
N11D C16D 1.350(9) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.395(13) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.353(14) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.391(14) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.399(11) . ?
C16D C25D 1.418(11) . ?
N21D N22D 1.366(8) . ?
N21D C25D 1.348(9) . ?
N22D C23D 1.349(10) . ?
N22D C26D 1.461(10) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.375(12) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.419(11) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C26D C51D 1.541(10) . ?
N31D C32D 1.337(9) . ?
N31D C36D 1.342(10) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.423(12) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.353(15) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.383(14) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.407(11) . ?
C36D C45D 1.469(11) . ?
N41D N42D 1.359(8) . ?
N41D C45D 1.354(9) . ?
N42D C43D 1.346(10) . ?
N42D C46D 1.466(9) . ?
C43D H43D 0.9500 . ?
C43D C44D 1.355(12) . ?
C44D H44D 0.9500 . ?
C44D C45D 1.392(11) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C46D C61D 1.519(11) . ?
C51D C52D 1.357(9) . ?
C51D C56D 1.438(11) . ?
C52D H52D 0.9500 . ?
C52D C53D 1.375(10) . ?
C53D H53D 0.9500 . ?
C53D C54D 1.362(10) . ?
C54D H54D 0.9500 . ?
C54D C55D 1.450(9) . ?
C55D C56D 1.414(10) . ?
C55D C61D 1.430(10) . ?
C56D C64D 1.424(9) . ?
C61D C62D 1.366(9) . ?
C62D H62D 0.9500 . ?
C62D C63D 1.418(11) . ?
C63D H63D 0.9500 . ?
C63D C64D 1.375(11) . ?
C64D H64D 0.9500 . ?
N11E C12E 1.367(9) . ?
N11E C16E 1.354(9) . ?
C12E H12E 0.9500 . ?
C12E C13E 1.385(10) . ?
C13E H13E 0.9500 . ?
C13E C14E 1.357(11) . ?
C14E H14E 0.9500 . ?
C14E C15E 1.383(11) . ?
C15E H15E 0.9500 . ?
C15E C16E 1.404(10) . ?
C16E C25E 1.451(10) . ?
N21E N22E 1.358(8) . ?
N21E C25E 1.347(9) . ?
N22E C23E 1.359(11) . ?
N22E C26E 1.470(10) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.336(12) . ?
C24E H24E 0.9500 . ?
C24E C25E 1.375(11) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
C26E C51E 1.508(11) . ?
N31E C32E 1.342(7) . ?
N31E C36E 1.359(8) . ?
C32E H32E 0.9500 . ?
C32E C33E 1.390(9) . ?
C33E H33E 0.9500 . ?
C33E C34E 1.360(9) . ?
C34E H34E 0.9500 . ?
C34E C35E 1.389(9) . ?
C35E H35E 0.9500 . ?
C35E C36E 1.392(9) . ?
C36E C45E 1.450(8) . ?
N41E N42E 1.369(7) . ?
N41E C45E 1.364(8) . ?
N42E C43E 1.352(8) . ?
N42E C46E 1.455(8) . ?
C43E H43E 0.9500 . ?
C43E C44E 1.362(9) . ?
C44E H44E 0.9500 . ?
C44E C45E 1.407(9) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C46E C61E 1.496(10) . ?
C51E C52E 1.388(11) . ?
C51E C56E 1.442(10) . ?
C52E H52E 0.9500 . ?
C52E C53E 1.372(12) . ?
C53E H53E 0.9500 . ?
C53E C54E 1.357(11) . ?
C54E H54E 0.9500 . ?
C54E C55E 1.402(9) . ?
C55E C56E 1.434(10) . ?
C55E C61E 1.440(9) . ?
C56E C64E 1.416(10) . ?
C61E C62E 1.363(9) . ?
C62E H62E 0.9500 . ?
C62E C63E 1.422(10) . ?
C63E H63E 0.9500 . ?
C63E C64E 1.351(10) . ?
C64E H64E 0.9500 . ?
N11F C12F 1.348(8) . ?
N11F C16F 1.343(8) . ?
C12F H12F 0.9500 . ?
C12F C13F 1.371(10) . ?
C13F H13F 0.9500 . ?
C13F C14F 1.406(11) . ?
C14F H14F 0.9500 . ?
C14F C15F 1.347(10) . ?
C15F H15F 0.9500 . ?
C15F C16F 1.397(9) . ?
C16F C25F 1.452(9) . ?
N21F N22F 1.367(7) . ?
N21F C25F 1.352(8) . ?
N22F C23F 1.356(9) . ?
N22F C26F 1.448(8) . ?
C23F H23F 0.9500 . ?
C23F C24F 1.355(10) . ?
C24F H24F 0.9500 . ?
C24F C25F 1.415(10) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
C26F C51F 1.507(9) . ?
N31F C32F 1.344(7) . ?
N31F C36F 1.340(8) . ?
C32F H32F 0.9500 . ?
C32F C33F 1.391(8) . ?
C33F H33F 0.9500 . ?
C33F C34F 1.376(9) . ?
C34F H34F 0.9500 . ?
C34F C35F 1.376(9) . ?
C35F H35F 0.9500 . ?
C35F C36F 1.403(8) . ?
C36F C45F 1.481(8) . ?
N41F N42F 1.355(6) . ?
N41F C45F 1.325(7) . ?
N42F C43F 1.361(8) . ?
N42F C46F 1.442(7) . ?
C43F H43F 0.9500 . ?
C43F C44F 1.367(8) . ?
C44F H44F 0.9500 . ?
C44F C45F 1.406(9) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C46F C61F 1.504(9) . ?
C51F C52F 1.348(9) . ?
C51F C56F 1.447(9) . ?
C52F H52F 0.9500 . ?
C52F C53F 1.425(10) . ?
C53F H53F 0.9500 . ?
C53F C54F 1.386(10) . ?
C54F H54F 0.9500 . ?
C54F C55F 1.427(8) . ?
C55F C56F 1.413(9) . ?
C55F C61F 1.424(8) . ?
C56F C64F 1.421(8) . ?
C61F C62F 1.367(8) . ?
C62F H62F 0.9500 . ?
C62F C63F 1.382(9) . ?
C63F H63F 0.9500 . ?
C63F C64F 1.376(9) . ?
C64F H64F 0.9500 . ?
N11G C12G 1.356(9) . ?
N11G C16G 1.359(9) . ?
C12G H12G 0.9500 . ?
C12G C13G 1.373(10) . ?
C13G H13G 0.9500 . ?
C13G C14G 1.353(12) . ?
C14G H14G 0.9500 . ?
C14G C15G 1.379(12) . ?
C15G H15G 0.9500 . ?
C15G C16G 1.391(10) . ?
C16G C25G 1.460(10) . ?
N21G N22G 1.377(7) . ?
N21G C25G 1.336(8) . ?
N22G C23G 1.339(8) . ?
N22G C26G 1.459(8) . ?
C23G H23G 0.9500 . ?
C23G C24G 1.379(10) . ?
C24G H24G 0.9500 . ?
C24G C25G 1.385(10) . ?
C26G H26M 0.9900 . ?
C26G H26N 0.9900 . ?
C26G C51G 1.503(8) . ?
N31G C32G 1.360(9) . ?
N31G C36G 1.331(9) . ?
C32G H32G 0.9500 . ?
C32G C33G 1.368(11) . ?
C33G H33G 0.9500 . ?
C33G C34G 1.402(12) . ?
C34G H34G 0.9500 . ?
C34G C35G 1.382(11) . ?
C35G H35G 0.9500 . ?
C35G C36G 1.397(10) . ?
C36G C45G 1.482(10) . ?
N41G N42G 1.365(7) . ?
N41G C45G 1.358(8) . ?
N42G C43G 1.368(8) . ?
N42G C46G 1.451(8) . ?
C43G H43G 0.9500 . ?
C43G C44G 1.354(10) . ?
C44G H44G 0.9500 . ?
C44G C45G 1.420(10) . ?
C46G H46M 0.9900 . ?
C46G H46N 0.9900 . ?
C46G C61G 1.525(9) . ?
C51G C52G 1.344(9) . ?
C51G C56G 1.421(9) . ?
C52G H52G 0.9500 . ?
C52G C53G 1.417(9) . ?
C53G H53G 0.9500 . ?
C53G C54G 1.358(10) . ?
C54G H54G 0.9500 . ?
C54G C55G 1.408(9) . ?
C55G C56G 1.435(8) . ?
C55G C61G 1.423(9) . ?
C56G C64G 1.421(9) . ?
C61G C62G 1.381(9) . ?
C62G H62G 0.9500 . ?
C62G C63G 1.394(9) . ?
C63G H63G 0.9500 . ?
C63G C64G 1.344(9) . ?
C64G H64G 0.9500 . ?
N11H C12H 1.369(8) . ?
N11H C16H 1.362(7) . ?
C12H H12H 0.9500 . ?
C12H C13H 1.382(9) . ?
C13H H13H 0.9500 . ?
C13H C14H 1.371(8) . ?
C14H H14H 0.9500 . ?
C14H C15H 1.381(9) . ?
C15H H15H 0.9500 . ?
C15H C16H 1.390(9) . ?
C16H C25H 1.448(9) . ?
N21H N22H 1.362(7) . ?
N21H C25H 1.344(8) . ?
N22H C23H 1.348(9) . ?
N22H C26H 1.455(8) . ?
C23H H23H 0.9500 . ?
C23H C24H 1.367(10) . ?
C24H H24H 0.9500 . ?
C24H C25H 1.413(9) . ?
C26H H26O 0.9900 . ?
C26H H26P 0.9900 . ?
C26H C51H 1.522(10) . ?
N31H C32H 1.350(10) . ?
N31H C36H 1.351(9) . ?
C32H H32H 0.9500 . ?
C32H C33H 1.399(11) . ?
C33H H33H 0.9500 . ?
C33H C34H 1.368(12) . ?
C34H H34H 0.9500 . ?
C34H C35H 1.364(12) . ?
C35H H35H 0.9500 . ?
C35H C36H 1.371(10) . ?
C36H C45H 1.460(10) . ?
N41H N42H 1.348(8) . ?
N41H C45H 1.331(9) . ?
N42H C43H 1.347(10) . ?
N42H C46H 1.442(9) . ?
C43H H43H 0.9500 . ?
C43H C44H 1.369(11) . ?
C44H H44H 0.9500 . ?
C44H C45H 1.377(10) . ?
C46H H46O 0.9900 . ?
C46H H46P 0.9900 . ?
C46H C61H 1.500(10) . ?
C51H C52H 1.359(9) . ?
C51H C56H 1.405(10) . ?
C52H H52H 0.9500 . ?
C52H C53H 1.411(10) . ?
C53H H53H 0.9500 . ?
C53H C54H 1.356(10) . ?
C54H H54H 0.9500 . ?
C54H C55H 1.421(10) . ?
C55H C56H 1.433(10) . ?
C55H C61H 1.431(10) . ?
C56H C64H 1.442(10) . ?
C61H C62H 1.367(10) . ?
C62H H62H 0.9500 . ?
C62H C63H 1.422(11) . ?
C63H H63H 0.9500 . ?
C63H C64H 1.341(10) . ?
C64H H64H 0.9500 . ?
N11I C12I 1.327(10) . ?
N11I C16I 1.362(8) . ?
C12I H12I 0.9500 . ?
C12I C13I 1.389(11) . ?
C13I H13I 0.9500 . ?
C13I C14I 1.376(12) . ?
C14I H14I 0.9500 . ?
C14I C15I 1.348(12) . ?
C15I H15I 0.9500 . ?
C15I C16I 1.395(11) . ?
C16I C25I 1.434(11) . ?
N21I N22I 1.355(8) . ?
N21I C25I 1.335(9) . ?
N22I C23I 1.327(9) . ?
N22I C26I 1.480(10) . ?
C23I H23I 0.9500 . ?
C23I C24I 1.379(13) . ?
C24I H24I 0.9500 . ?
C24I C25I 1.402(11) . ?
C26I H26Q 0.9900 . ?
C26I H26R 0.9900 . ?
C26I C51I 1.495(10) . ?
N31I C32I 1.353(12) . ?
N31I C36I 1.356(10) . ?
C32I H32I 0.9500 . ?
C32I C33I 1.375(14) . ?
C33I H33I 0.9500 . ?
C33I C34I 1.372(14) . ?
C34I H34I 0.9500 . ?
C34I C35I 1.379(13) . ?
C35I H35I 0.9500 . ?
C35I C36I 1.407(11) . ?
C36I C45I 1.470(11) . ?
N41I N42I 1.358(8) . ?
N41I C45I 1.333(9) . ?
N42I C43I 1.353(10) . ?
N42I C46I 1.442(10) . ?
C43I H43I 0.9500 . ?
C43I C44I 1.355(12) . ?
C44I H44I 0.9500 . ?
C44I C45I 1.360(10) . ?
C46I H46Q 0.9900 . ?
C46I H46R 0.9900 . ?
C46I C61I 1.506(11) . ?
C51I C52I 1.367(11) . ?
C51I C56I 1.449(11) . ?
C52I H52I 0.9500 . ?
C52I C53I 1.393(11) . ?
C53I H53I 0.9500 . ?
C53I C54I 1.347(10) . ?
C54I H54I 0.9500 . ?
C54I C55I 1.436(11) . ?
C55I C56I 1.405(10) . ?
C55I C61I 1.431(11) . ?
C56I C64I 1.430(10) . ?
C61I C62I 1.379(11) . ?
C62I H62I 0.9500 . ?
C62I C63I 1.426(11) . ?
C63I C64I 1.363(11) . ?
C64I H64I 0.9500 . ?
N11J C12J 1.347(10) . ?
N11J C16J 1.354(10) . ?
C12J H12J 0.9500 . ?
C12J C13J 1.371(12) . ?
C13J H13J 0.9500 . ?
C13J C14J 1.394(12) . ?
C14J H14J 0.9500 . ?
C14J C15J 1.373(12) . ?
C15J H15J 0.9500 . ?
C15J C16J 1.399(11) . ?
C16J C25J 1.435(11) . ?
N21J N22J 1.371(8) . ?
N21J C25J 1.339(9) . ?
N22J C23J 1.360(9) . ?
N22J C26J 1.429(9) . ?
C23J H23J 0.9500 . ?
C23J C24J 1.349(11) . ?
C24J H24J 0.9500 . ?
C24J C25J 1.430(11) . ?
C26J H26S 0.9900 . ?
C26J H26T 0.9900 . ?
C26J C51J 1.504(10) . ?
N31J C32J 1.347(10) . ?
N31J C36J 1.354(9) . ?
C32J H32J 0.9500 . ?
C32J C33J 1.383(11) . ?
C33J H33J 0.9500 . ?
C33J C34J 1.409(13) . ?
C34J H34J 0.9500 . ?
C34J C35J 1.327(13) . ?
C35J H35J 0.9500 . ?
C35J C36J 1.399(11) . ?
C36J C45J 1.455(11) . ?
N41J N42J 1.357(8) . ?
N41J C45J 1.338(9) . ?
N42J C43J 1.373(10) . ?
N42J C46J 1.443(10) . ?
C43J H43J 0.9500 . ?
C43J C44J 1.333(13) . ?
C44J H44J 0.9500 . ?
C44J C45J 1.408(11) . ?
C46J H46S 0.9900 . ?
C46J H46T 0.9900 . ?
C46J C61J 1.553(11) . ?
C51J C52J 1.375(10) . ?
C51J C56J 1.434(10) . ?
C52J H52J 0.9500 . ?
C52J C53J 1.421(11) . ?
C53J H53J 0.9500 . ?
C53J C54J 1.359(11) . ?
C54J H54J 0.9500 . ?
C54J C55J 1.409(10) . ?
C55J C56J 1.413(10) . ?
C55J C61J 1.412(10) . ?
C56J C64J 1.410(10) . ?
C61J C62J 1.360(11) . ?
C62J H62J 0.9500 . ?
C62J C63J 1.383(11) . ?
C63J H63J 0.9500 . ?
C63J C64J 1.377(11) . ?
C64J H64J 0.9500 . ?
N11K C12K 1.320(10) . ?
N11K C16K 1.345(9) . ?
C12K H12K 0.9500 . ?
C12K C13K 1.400(11) . ?
C13K H13K 0.9500 . ?
C13K C14K 1.365(13) . ?
C14K H14K 0.9500 . ?
C14K C15K 1.361(14) . ?
C15K H15K 0.9500 . ?
C15K C16K 1.384(11) . ?
C16K C25K 1.457(11) . ?
N21K N22K 1.373(8) . ?
N21K C25K 1.343(9) . ?
N22K C23K 1.340(10) . ?
N22K C26K 1.428(10) . ?
C23K H23K 0.9500 . ?
C23K C24K 1.355(13) . ?
C24K H24K 0.9500 . ?
C24K C25K 1.424(11) . ?
C26K H26U 0.9900 . ?
C26K H26V 0.9900 . ?
C26K C51K 1.521(10) . ?
N31K C32K 1.333(13) . ?
N31K C36K 1.326(14) . ?
C32K H32K 0.9500 . ?
C32K C33K 1.373(14) . ?
C33K H33K 0.9500 . ?
C33K C34K 1.458(16) . ?
C34K H34K 0.9500 . ?
C34K C35K 1.382(14) . ?
C35K H35K 0.9500 . ?
C35K C36K 1.420(15) . ?
C36K C45K 1.474(14) . ?
N41K N42K 1.375(9) . ?
N41K C45K 1.327(11) . ?
N42K C43K 1.331(10) . ?
N42K C46K 1.440(10) . ?
C43K H43K 0.9500 . ?
C43K C44K 1.368(12) . ?
C44K H44K 0.9500 . ?
C44K C45K 1.433(13) . ?
C46K H46U 0.9900 . ?
C46K H46V 0.9900 . ?
C46K C61K 1.540(11) . ?
C51K C52K 1.345(12) . ?
C51K C56K 1.417(12) . ?
C52K H52K 0.9500 . ?
C52K C53K 1.440(11) . ?
C53K H53K 0.9500 . ?
C53K C54K 1.352(11) . ?
C54K H54K 0.9500 . ?
C54K C55K 1.430(12) . ?
C55K C56K 1.438(11) . ?
C55K C61K 1.412(12) . ?
C56K C64K 1.393(12) . ?
C61K C62K 1.386(12) . ?
C62K H62K 0.9500 . ?
C62K C63K 1.397(12) . ?
C63K H63K 0.9500 . ?
C63K C64K 1.379(13) . ?
C64K H64K 0.9500 . ?
N11L C12L 1.359(10) . ?
N11L C16L 1.354(11) . ?
C12L H12L 0.9500 . ?
C12L C13L 1.415(13) . ?
C13L H13L 0.9500 . ?
C13L C14L 1.367(13) . ?
C14L H14L 0.9500 . ?
C14L C15L 1.416(12) . ?
C15L H15L 0.9500 . ?
C15L C16L 1.386(12) . ?
C16L C25L 1.452(11) . ?
N21L N22L 1.354(8) . ?
N21L C25L 1.337(11) . ?
N22L C23L 1.333(11) . ?
N22L C26L 1.456(10) . ?
C23L H23L 0.9500 . ?
C23L C24L 1.387(12) . ?
C24L H24L 0.9500 . ?
C24L C25L 1.419(12) . ?
C26L H26W 0.9900 . ?
C26L H26X 0.9900 . ?
C26L C51L 1.532(10) . ?
N31L C32L 1.353(10) . ?
N31L C36L 1.346(10) . ?
C32L H32L 0.9500 . ?
C32L C33L 1.413(14) . ?
C33L H33L 0.9500 . ?
C33L C34L 1.343(15) . ?
C34L H34L 0.9500 . ?
C34L C35L 1.388(14) . ?
C35L H35L 0.9500 . ?
C35L C36L 1.396(11) . ?
C36L C45L 1.467(11) . ?
N41L N42L 1.355(8) . ?
N41L C45L 1.328(9) . ?
N42L C43L 1.341(9) . ?
N42L C46L 1.447(9) . ?
C43L H43L 0.9500 . ?
C43L C44L 1.345(11) . ?
C44L H44L 0.9500 . ?
C44L C45L 1.400(11) . ?
C46L H46W 0.9900 . ?
C46L H46X 0.9900 . ?
C46L C61L 1.509(9) . ?
C51L C52L 1.368(11) . ?
C51L C56L 1.421(11) . ?
C52L H52L 0.9500 . ?
C52L C53L 1.400(10) . ?
C53L H53L 0.9500 . ?
C53L C54L 1.346(10) . ?
C54L H54L 0.9500 . ?
C54L C55L 1.413(10) . ?
C55L C56L 1.429(10) . ?
C55L C61L 1.416(10) . ?
C56L C64L 1.412(10) . ?
C61L C62L 1.395(10) . ?
C62L H62L 0.9500 . ?
C62L C63L 1.413(10) . ?
C63L H63L 0.9500 . ?
C63L C64L 1.355(10) . ?
C64L H64L 0.9500 . ?
Br1M C12M 1.870(10) . ?
Br2M C16M 1.886(11) . ?
Br3M C18M 1.898(12) . ?
Br4M C24M 1.894(12) . ?
C11M C12M 1.470(15) . ?
C11M C24M 1.443(14) . ?
C11M O25M 1.255(12) . ?
C12M C13M 1.362(14) . ?
C13M O14M 1.386(12) . ?
C13M C22M 1.413(14) . ?
O14M C15M 1.403(13) . ?
C15M C16M 1.325(15) . ?
C15M C20M 1.429(16) . ?
C16M C17M 1.460(17) . ?
C17M C18M 1.526(19) . ?
C17M O28M 1.219(15) . ?
C18M C19M 1.340(17) . ?
C19M H19M 0.9500 . ?
C19M C20M 1.429(15) . ?
C20M C21M 1.372(15) . ?
C21M C22M 1.381(13) . ?
C21M C31M 1.519(15) . ?
C22M C23M 1.415(14) . ?
C23M H23M 0.9500 . ?
C23M C24M 1.345(13) . ?
C31M C32M 1.432(15) . ?
C31M C36M 1.390(13) . ?
C32M C33M 1.377(14) . ?
C32M C37M 1.504(14) . ?
C33M H33M 0.9500 . ?
C33M C34M 1.365(12) . ?
C34M H34M 0.9500 . ?
C34M C35M 1.429(14) . ?
C35M H35M 0.9500 . ?
C35M C36M 1.382(15) . ?
C36M H36M 0.9500 . ?
C37M O38M 1.207(11) . ?
C37M O39M 1.248(12) . ?
Br1N C12N 1.875(6) . ?
Br2N C16N 1.879(7) . ?
Br3N C18N 1.906(6) . ?
Br4N C24N 1.891(5) . ?
C11N C12N 1.430(8) . ?
C11N C24N 1.459(9) . ?
C11N O25N 1.249(7) . ?
C12N C13N 1.384(8) . ?
C13N O14N 1.372(6) . ?
C13N C22N 1.415(8) . ?
O14N C15N 1.360(7) . ?
C15N C16N 1.363(8) . ?
C15N C20N 1.424(8) . ?
C16N C17N 1.465(9) . ?
C17N C18N 1.444(9) . ?
C17N O28N 1.256(7) . ?
C18N C19N 1.354(8) . ?
C19N H19N 0.9500 . ?
C19N C20N 1.432(8) . ?
C20N C21N 1.401(8) . ?
C21N C22N 1.413(8) . ?
C21N C31N 1.482(9) . ?
C22N C23N 1.429(8) . ?
C23N H23N 0.9500 . ?
C23N C24N 1.352(8) . ?
C31N C32N 1.400(9) . ?
C31N C36N 1.411(9) . ?
C32N C33N 1.395(9) . ?
C32N C37N 1.499(10) . ?
C33N H33N 0.9500 . ?
C33N C34N 1.377(10) . ?
C34N H34N 0.9500 . ?
C34N C35N 1.401(9) . ?
C35N H35N 0.9500 . ?
C35N C36N 1.397(9) . ?
C36N H36N 0.9500 . ?
C37N O38N 1.264(7) . ?
C37N O39N 1.232(8) . ?
B11X F12X 1.285(10) . ?
B11X F13X 1.328(10) . ?
B11X F14X 1.397(10) . ?
B11X F15X 1.335(10) . ?
B16X F17X 1.377(9) . ?
B16X F18X 1.373(8) . ?
B16X F19X 1.409(8) . ?
B16X F20X 1.372(9) . ?
B21X F22X 1.365(8) . ?
B21X F23X 1.356(9) . ?
B21X F24X 1.354(9) . ?
B21X F25X 1.343(9) . ?
B26X F27X 1.353(9) . ?
B26X F28X 1.366(9) . ?
B26X F29X 1.368(9) . ?
B26X F30X 1.374(9) . ?
B31X F32X 1.400(7) . ?
B31X F33X 1.390(7) . ?
B31X F34X 1.367(7) . ?
B31X F35X 1.372(8) . ?
B36X F37X 1.373(8) . ?
B36X F38X 1.387(8) . ?
B36X F39X 1.372(8) . ?
B36X F40X 1.410(8) . ?
B41X F42X 1.318(10) . ?
B41X F43X 1.261(9) . ?
B41X F44X 1.330(10) . ?
B41X F45X 1.300(9) . ?
B46X F47X 1.362(9) . ?
B46X F48X 1.350(8) . ?
B46X F49X 1.308(9) . ?
B46X F50X 1.338(8) . ?
B51X F52X 1.272(11) . ?
B51X F53X 1.264(11) . ?
B51X F54X 1.222(12) . ?
B51X F55X 1.244(11) . ?
B61X F62X 1.399(13) . ?
B61X F63X 1.407(13) . ?
B61X F64X 1.410(13) . ?
B61X F65X 1.407(13) . ?
B66X F67X 1.372(12) . ?
B66X F68X 1.384(12) . ?
B66X F69X 1.380(12) . ?
B66X F70X 1.384(12) . ?
B56Y F57Y 1.296(9) . ?
B56Y F58Y 1.329(9) . ?
B56Y F59Y 1.303(8) . ?
B56Y F60Y 1.341(9) . ?
B61Y F62Y 1.420(12) . ?
B61Y F63Y 1.421(12) . ?
B61Y F64Y 1.423(12) . ?
B61Y F65Y 1.410(12) . ?
B66Y F67Y 1.396(11) . ?
B66Y F68Y 1.376(11) . ?
B66Y F69Y 1.366(11) . ?
B66Y F70Y 1.390(11) . ?
B61Z F62Z 1.398(13) . ?
B61Z F63Z 1.398(13) . ?
B61Z F64Z 1.393(13) . ?
B61Z F65Z 1.397(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N11A C12A C13A 171.1(5) . . . . ?
Ni1 N11A C16A C15A -171.0(5) . . . . ?
Ni1 N11A C16A C25A 6.1(7) . . . . ?
Ni1 N21A N22A C23A -167.8(6) . . . . ?
Ni1 N21A N22A C26A 11.5(10) . . . . ?
Ni1 N21A C25A C16A -6.2(8) . . . . ?
Ni1 N21A C25A C24A 170.6(5) . . . . ?
Ni1 N11B C12B C13B -173.9(5) . . . . ?
Ni1 N11B C16B C15B 176.8(5) . . . . ?
Ni1 N11B C16B C25B -2.9(7) . . . . ?
Ni1 N21B N22B C23B -168.3(5) . . . . ?
Ni1 N21B N22B C26B 13.1(9) . . . . ?
Ni1 N21B C25B C16B -10.6(7) . . . . ?
Ni1 N21B C25B C24B 172.2(4) . . . . ?
Ni1 N31E C32E C33E -173.4(5) 2_756 . . . ?
Ni1 N31E C36E C35E 171.8(5) 2_756 . . . ?
Ni1 N31E C36E C45E -5.2(6) 2_756 . . . ?
Ni1 N41E N42E C43E 169.0(5) 2_756 . . . ?
Ni1 N41E N42E C46E -4.0(10) 2_756 . . . ?
Ni1 N41E C45E C36E 9.7(7) 2_756 . . . ?
Ni1 N41E C45E C44E -172.8(4) 2_756 . . . ?
Ni2 N31A C32A C33A -179.8(6) . . . . ?
Ni2 N31A C36A C35A 179.8(6) . . . . ?
Ni2 N31A C36A C45A -1.3(8) . . . . ?
Ni2 N41A N42A C43A -154.3(6) . . . . ?
Ni2 N41A N42A C46A 28.5(10) . . . . ?
Ni2 N41A C45A C36A -11.3(9) . . . . ?
Ni2 N41A C45A C44A 162.0(5) . . . . ?
Ni2 N11C C12C C13C 176.4(9) . . . . ?
Ni2 N11C C16C C15C -174.8(10) . . . . ?
Ni2 N11C C16C C25C 0.0(11) . . . . ?
Ni2 N21C N22C C23C 167.1(6) . . . . ?
Ni2 N21C N22C C26C -5.1(11) . . . . ?
Ni2 N21C C25C C16C 9.8(10) . . . . ?
Ni2 N21C C25C C24C -169.2(6) . . . . ?
Ni2 N11D C12D C13D 174.6(6) . . . . ?
Ni2 N11D C16D C15D -176.6(5) . . . . ?
Ni2 N11D C16D C25D 1.9(8) . . . . ?
Ni2 N21D N22D C23D 177.0(6) . . . . ?
Ni2 N21D N22D C26D 2.4(11) . . . . ?
Ni2 N21D C25D C16D 4.8(8) . . . . ?
Ni2 N21D C25D C24D -177.0(5) . . . . ?
Ni3 N31D C32D C33D 176.4(6) . . . . ?
Ni3 N31D C36D C35D -179.8(6) . . . . ?
Ni3 N31D C36D C45D -2.0(8) . . . . ?
Ni3 N41D N42D C43D 178.4(6) . . . . ?
Ni3 N41D N42D C46D -2.6(11) . . . . ?
Ni3 N41D C45D C36D 3.9(8) . . . . ?
Ni3 N41D C45D C44D -178.9(6) . . . . ?
Ni3 N11E C12E C13E -179.6(5) . . . . ?
Ni3 N11E C16E C15E -178.7(6) . . . . ?
Ni3 N11E C16E C25E 1.6(8) . . . . ?
Ni3 N21E N22E C23E 153.5(8) . . . . ?
Ni3 N21E N22E C26E -30.1(12) . . . . ?
Ni3 N21E C25E C16E 13.6(9) . . . . ?
Ni3 N21E C25E C24E -161.2(6) . . . . ?
Ni3 N11F C12F C13F 176.3(6) . . . . ?
Ni3 N11F C16F C15F -174.8(6) . . . . ?
Ni3 N11F C16F C25F 8.0(8) . . . . ?
Ni3 N21F N22F C23F -173.2(6) . . . . ?
Ni3 N21F N22F C26F 1.2(11) . . . . ?
Ni3 N21F C25F C16F -7.0(8) . . . . ?
Ni3 N21F C25F C24F 174.7(5) . . . . ?
Ni4 N31B C32B C33B -177.2(5) . . . . ?
Ni4 N31B C36B C35B 176.8(4) . . . . ?
Ni4 N31B C36B C45B -4.2(6) . . . . ?
Ni4 N41B N42B C43B -163.8(5) . . . . ?
Ni4 N41B N42B C46B 19.7(9) . . . . ?
Ni4 N41B C45B C36B -7.4(7) . . . . ?
Ni4 N41B C45B C44B 169.5(4) . . . . ?
Ni4 N31C C32C C33C -180.0(5) 2_756 . . . ?
Ni4 N31C C36C C35C -177.9(4) 2_756 . . . ?
Ni4 N31C C36C C45C 2.6(7) 2_756 . . . ?
Ni4 N41C N42C C43C -179.0(6) 2_756 . . . ?
Ni4 N41C N42C C46C -6.8(10) 2_756 . . . ?
Ni4 N41C C45C C36C -5.4(7) 2_756 . . . ?
Ni4 N41C C45C C44C 179.2(4) 2_756 . . . ?
Ni4 N31F C32F C33F -162.4(5) . . . . ?
Ni4 N31F C36F C35F 164.1(5) . . . . ?
Ni4 N31F C36F C45F -12.5(6) . . . . ?
Ni4 N41F N42F C43F -176.1(5) . . . . ?
Ni4 N41F N42F C46F 15.3(9) . . . . ?
Ni4 N41F C45F C36F -1.1(7) . . . . ?
Ni4 N41F C45F C44F 177.1(4) . . . . ?
Ni5 N11G C12G C13G -179.3(6) . . . . ?
Ni5 N11G C16G C15G 177.8(6) . . . . ?
Ni5 N11G C16G C25G -3.7(8) . . . . ?
Ni5 N21G N22G C23G 172.0(5) . . . . ?
Ni5 N21G N22G C26G -5.1(9) . . . . ?
Ni5 N21G C25G C16G 8.0(7) . . . . ?
Ni5 N21G C25G C24G -174.2(5) . . . . ?
Ni5 N11H C12H C13H 179.8(5) . . . . ?
Ni5 N11H C16H C15H -179.4(5) . . . . ?
Ni5 N11H C16H C25H -0.1(7) . . . . ?
Ni5 N21H N22H C23H -158.8(6) . . . . ?
Ni5 N21H N22H C26H 29.5(10) . . . . ?
Ni5 N21H C25H C16H -12.0(7) . . . . ?
Ni5 N21H C25H C24H 165.7(5) . . . . ?
Ni5 N11I C12I C13I -178.3(6) . . . . ?
Ni5 N11I C16I C15I 176.9(5) . . . . ?
Ni5 N11I C16I C25I -3.6(8) . . . . ?
Ni5 N21I N22I C23I -175.0(6) . . . . ?
Ni5 N21I N22I C26I 10.7(11) . . . . ?
Ni5 N21I C25I C16I -2.1(8) . . . . ?
Ni5 N21I C25I C24I 175.1(6) . . . . ?
Ni6 N31H C32H C33H 176.1(7) . . . . ?
Ni6 N31H C36H C35H -176.0(6) . . . . ?
Ni6 N31H C36H C45H 4.1(8) . . . . ?
Ni6 N41H N42H C43H -172.1(6) . . . . ?
Ni6 N41H N42H C46H 4.6(11) . . . . ?
Ni6 N41H C45H C36H -6.2(8) . . . . ?
Ni6 N41H C45H C44H 174.7(5) . . . . ?
Ni6 N11J C12J C13J 177.6(6) . . . . ?
Ni6 N11J C16J C15J -176.9(6) . . . . ?
Ni6 N11J C16J C25J 1.9(8) . . . . ?
Ni6 N21J N22J C23J -170.5(6) . . . . ?
Ni6 N21J N22J C26J -0.4(10) . . . . ?
Ni6 N21J C25J C16J -6.7(8) . . . . ?
Ni6 N21J C25J C24J 174.8(5) . . . . ?
Ni6 N31L C32L C33L -179.9(9) 2_667 . . . ?
Ni6 N31L C36L C35L 179.3(7) 2_667 . . . ?
Ni6 N31L C36L C45L -0.9(9) 2_667 . . . ?
Ni6 N41L N42L C43L 173.4(6) 2_667 . . . ?
Ni6 N41L N42L C46L -10.3(11) 2_667 . . . ?
Ni6 N41L C45L C36L 7.4(8) 2_667 . . . ?
Ni6 N41L C45L C44L -174.5(5) 2_667 . . . ?
Ni7 N31G C32G C33G 174.8(6) 2_667 . . . ?
Ni7 N31G C36G C35G -174.0(6) 2_667 . . . ?
Ni7 N31G C36G C45G 3.8(8) 2_667 . . . ?
Ni7 N41G N42G C43G -170.0(5) 2_667 . . . ?
Ni7 N41G N42G C46G 3.1(10) 2_667 . . . ?
Ni7 N41G C45G C36G -6.7(7) 2_667 . . . ?
Ni7 N41G C45G C44G 174.0(4) 2_667 . . . ?
Ni7 N31J C32J C33J -179.1(6) . . . . ?
Ni7 N31J C36J C35J 178.1(6) . . . . ?
Ni7 N31J C36J C45J -2.6(8) . . . . ?
Ni7 N41J N42J C43J -167.3(7) . . . . ?
Ni7 N41J N42J C46J 18.9(11) . . . . ?
Ni7 N41J C45J C36J -4.0(8) . . . . ?
Ni7 N41J C45J C44J 169.8(5) . . . . ?
Ni7 N11K C12K C13K -179.1(6) . . . . ?
Ni7 N11K C16K C15K 179.7(6) . . . . ?
Ni7 N11K C16K C25K -2.9(8) . . . . ?
Ni7 N21K N22K C23K 177.8(6) . . . . ?
Ni7 N21K N22K C26K 10.2(12) . . . . ?
Ni7 N21K C25K C16K 4.5(8) . . . . ?
Ni7 N21K C25K C24K -178.8(5) . . . . ?
Ni8 N31I C32I C33I 176.8(7) . . . . ?
Ni8 N31I C36I C35I -177.0(6) . . . . ?
Ni8 N31I C36I C45I 0.5(9) . . . . ?
Ni8 N41I N42I C43I 179.5(6) . . . . ?
Ni8 N41I N42I C46I -10.3(12) . . . . ?
Ni8 N41I C45I C36I -0.3(9) . . . . ?
Ni8 N41I C45I C44I -179.7(5) . . . . ?
Ni8 N31K C32K C33K 172.7(10) . . . . ?
Ni8 N31K C36K C35K -169.9(13) . . . . ?
Ni8 N31K C36K C45K 4.6(17) . . . . ?
Ni8 N41K N42K C43K 175.4(7) . . . . ?
Ni8 N41K N42K C46K -10.5(13) . . . . ?
Ni8 N41K C45K C36K 1.4(13) . . . . ?
Ni8 N41K C45K C44K -177.8(7) . . . . ?
Ni8 N11L C12L C13L -177.8(7) . . . . ?
Ni8 N11L C16L C15L 176.6(6) . . . . ?
Ni8 N11L C16L C25L 0.7(9) . . . . ?
Ni8 N21L N22L C23L -178.4(6) . . . . ?
Ni8 N21L N22L C26L -2.6(11) . . . . ?
Ni8 N21L C25L C16L -6.7(9) . . . . ?
Ni8 N21L C25L C24L 178.0(5) . . . . ?
N11A C12A C13A C14A -1.8(11) . . . . ?
N11A C16A C25A N21A 0.2(9) . . . . ?
N11A C16A C25A C24A -175.9(7) . . . . ?
C12A N11A C16A C15A -0.4(10) . . . . ?
C12A N11A C16A C25A 176.7(6) . . . . ?
C12A C13A C14A C15A 0.8(11) . . . . ?
C13A C14A C15A C16A 0.3(11) . . . . ?
C14A C15A C16A N11A -0.6(11) . . . . ?
C14A C15A C16A C25A -177.4(7) . . . . ?
C15A C16A C25A N21A 177.3(6) . . . . ?
C15A C16A C25A C24A 1.2(12) . . . . ?
C16A N11A C12A C13A 1.6(10) . . . . ?
N21A N22A C23A C24A -0.5(8) . . . . ?
N21A N22A C26A C51A -89.7(8) . . . . ?
N22A N21A C25A C16A -179.0(6) . . . . ?
N22A N21A C25A C24A -2.2(8) . . . . ?
N22A C23A C24A C25A -0.9(8) . . . . ?
N22A C26A C51A C52A -12.2(10) . . . . ?
N22A C26A C51A C56A 166.5(6) . . . . ?
C23A N22A C26A C51A 89.5(9) . . . . ?
C23A C24A C25A C16A 178.3(7) . . . . ?
C23A C24A C25A N21A 1.9(8) . . . . ?
C25A N21A N22A C23A 1.7(7) . . . . ?
C25A N21A N22A C26A -179.0(6) . . . . ?
C26A N22A C23A C24A -179.8(7) . . . . ?
C26A C51A C52A C53A 179.1(6) . . . . ?
C26A C51A C56A C55A -178.2(6) . . . . ?
C26A C51A C56A C64A 0.6(9) . . . . ?
N31A C32A C33A C34A -2.1(13) . . . . ?
N31A C36A C45A N41A 8.7(10) . . . . ?
N31A C36A C45A C44A -163.3(8) . . . . ?
C32A N31A C36A C35A -2.3(11) . . . . ?
C32A N31A C36A C45A 176.6(7) . . . . ?
C32A C33A C34A C35A 1.4(14) . . . . ?
C33A C34A C35A C36A -1.2(14) . . . . ?
C34A C35A C36A N31A 1.6(13) . . . . ?
C34A C35A C36A C45A -177.2(8) . . . . ?
C35A C36A C45A N41A -172.4(8) . . . . ?
C35A C36A C45A C44A 15.6(14) . . . . ?
C36A N31A C32A C33A 2.5(11) . . . . ?
N41A N42A C43A C44A 0.9(9) . . . . ?
N41A N42A C46A C61A 74.5(8) . . . . ?
N42A N41A C45A C36A -173.0(7) . . . . ?
N42A N41A C45A C44A 0.3(8) . . . . ?
N42A C43A C44A C45A -0.7(9) . . . . ?
N42A C46A C61A C55A -169.1(6) . . . . ?
N42A C46A C61A C62A 10.5(9) . . . . ?
C43A N42A C46A C61A -102.2(9) . . . . ?
C43A C44A C45A C36A 172.7(8) . . . . ?
C43A C44A C45A N41A 0.2(9) . . . . ?
C45A N41A N42A C43A -0.8(8) . . . . ?
C45A N41A N42A C46A -178.0(6) . . . . ?
C46A N42A C43A C44A 177.9(7) . . . . ?
C46A C61A C62A C63A -178.5(6) . . . . ?
C51A C52A C53A C54A -2.5(10) . . . . ?
C51A C56A C64A C63A -175.1(6) . . . . ?
C52A C51A C56A C55A 0.6(9) . . . . ?
C52A C51A C56A C64A 179.4(6) . . . . ?
C52A C53A C54A C55A 3.7(10) . . . . ?
C53A C54A C55A C56A -2.7(10) . . . . ?
C53A C54A C55A C61A -177.8(6) . . . . ?
C54A C55A C56A C51A 0.5(9) . . . . ?
C54A C55A C56A C64A -178.3(6) . . . . ?
C54A C55A C61A C46A -4.5(9) . . . . ?
C54A C55A C61A C62A 175.8(6) . . . . ?
C55A C56A C64A C63A 3.7(10) . . . . ?
C55A C61A C62A C63A 1.1(10) . . . . ?
C56A C51A C52A C53A 0.4(10) . . . . ?
C56A C55A C61A C46A -179.8(6) . . . . ?
C56A C55A C61A C62A 0.6(9) . . . . ?
C61A C55A C56A C51A 175.9(6) . . . . ?
C61A C55A C56A C64A -2.9(9) . . . . ?
C61A C62A C63A C64A -0.4(11) . . . . ?
C62A C63A C64A C56A -2.0(10) . . . . ?
N11B C12B C13B C14B -1.7(11) . . . . ?
N11B C16B C25B N21B 9.1(8) . . . . ?
N11B C16B C25B C24B -174.4(6) . . . . ?
C12B N11B C16B C15B 1.5(9) . . . . ?
C12B N11B C16B C25B -178.1(5) . . . . ?
C12B C13B C14B C15B 0.3(10) . . . . ?
C13B C14B C15B C16B 1.8(10) . . . . ?
C14B C15B C16B N11B -2.8(9) . . . . ?
C14B C15B C16B C25B 176.8(6) . . . . ?
C15B C16B C25B N21B -170.5(6) . . . . ?
C15B C16B C25B C24B 6.0(10) . . . . ?
C16B N11B C12B C13B 0.8(9) . . . . ?
N21B N22B C23B C24B -0.9(7) . . . . ?
N21B N22B C26B C51B -86.4(7) . . . . ?
N22B N21B C25B C16B 177.1(5) . . . . ?
N22B N21B C25B C24B -0.2(6) . . . . ?
N22B C23B C24B C25B 0.7(7) . . . . ?
N22B C26B C51B C52B -13.1(9) . . . . ?
N22B C26B C51B C56B 166.8(5) . . . . ?
C23B N22B C26B C51B 95.3(7) . . . . ?
C23B C24B C25B C16B -177.1(6) . . . . ?
C23B C24B C25B N21B -0.3(7) . . . . ?
C25B N21B N22B C23B 0.6(6) . . . . ?
C25B N21B N22B C26B -177.9(5) . . . . ?
C26B N22B C23B C24B 177.6(5) . . . . ?
C26B C51B C52B C53B 178.0(6) . . . . ?
C26B C51B C56B C55B -176.0(6) . . . . ?
C26B C51B C56B C64B 1.8(9) . . . . ?
N31B C32B C33B C34B 1.6(10) . . . . ?
N31B C36B C45B N41B 7.8(8) . . . . ?
N31B C36B C45B C44B -168.2(6) . . . . ?
C32B N31B C36B C35B -0.6(8) . . . . ?
C32B N31B C36B C45B 178.4(5) . . . . ?
C32B C33B C34B C35B -2.2(9) . . . . ?
C33B C34B C35B C36B 1.5(9) . . . . ?
C34B C35B C36B N31B 0.0(9) . . . . ?
C34B C35B C36B C45B -178.9(6) . . . . ?
C35B C36B C45B N41B -173.2(6) . . . . ?
C35B C36B C45B C44B 10.7(11) . . . . ?
C36B N31B C32B C33B -0.1(9) . . . . ?
N41B N42B C43B C44B 0.2(8) . . . . ?
N41B N42B C46B C61B 80.4(7) . . . . ?
N42B N41B C45B C36B -175.4(5) . . . . ?
N42B N41B C45B C44B 1.5(7) . . . . ?
N42B C43B C44B C45B 0.7(8) . . . . ?
N42B C46B C61B C55B -177.3(5) . . . . ?
N42B C46B C61B C62B 5.0(8) . . . . ?
C43B N42B C46B C61B -95.4(7) . . . . ?
C43B C44B C45B C36B 175.0(6) . . . . ?
C43B C44B C45B N41B -1.3(8) . . . . ?
C45B N41B N42B C43B -1.0(7) . . . . ?
C45B N41B N42B C46B -177.5(5) . . . . ?
C46B N42B C43B C44B 176.4(6) . . . . ?
C46B C61B C62B C63B -180.0(6) . . . . ?
C51B C52B C53B C54B -0.6(9) . . . . ?
C51B C56B C64B C63B -174.1(6) . . . . ?
C52B C51B C56B C55B 4.0(9) . . . . ?
C52B C51B C56B C64B -178.2(6) . . . . ?
C52B C53B C54B C55B 1.1(9) . . . . ?
C53B C54B C55B C56B 0.9(9) . . . . ?
C53B C54B C55B C61B -177.5(6) . . . . ?
C54B C55B C56B C51B -3.5(9) . . . . ?
C54B C55B C56B C64B 178.7(6) . . . . ?
C54B C55B C61B C46B 0.6(9) . . . . ?
C54B C55B C61B C62B 178.3(6) . . . . ?
C55B C56B C64B C63B 3.6(10) . . . . ?
C55B C61B C62B C63B 2.3(10) . . . . ?
C56B C51B C52B C53B -2.0(9) . . . . ?
C56B C55B C61B C46B -177.9(5) . . . . ?
C56B C55B C61B C62B -0.2(9) . . . . ?
C61B C55B C56B C51B 175.1(5) . . . . ?
C61B C55B C56B C64B -2.7(9) . . . . ?
C61B C62B C63B C64B -1.6(10) . . . . ?
C62B C63B C64B C56B -1.5(10) . . . . ?
N11C C12C C13C C14C -5(2) . . . . ?
N11C C16C C25C N21C -6.7(13) . . . . ?
N11C C16C C25C C24C 172.0(10) . . . . ?
C12C N11C C16C C15C 1.1(16) . . . . ?
C12C N11C C16C C25C 175.8(8) . . . . ?
C12C C13C C14C C15C 6(2) . . . . ?
C13C C14C C15C C16C -4(2) . . . . ?
C14C C15C C16C N11C 0(2) . . . . ?
C14C C15C C16C C25C -173.9(13) . . . . ?
C15C C16C C25C N21C 168.0(11) . . . . ?
C15C C16C C25C C24C -13.3(18) . . . . ?
C16C N11C C12C C13C 1.2(15) . . . . ?
N21C N22C C23C C24C 1.1(9) . . . . ?
N21C N22C C26C C51C 95.0(7) . . . . ?
N22C N21C C25C C16C -176.6(8) . . . . ?
N22C N21C C25C C24C 4.4(9) . . . . ?
N22C C23C C24C C25C 1.6(10) . . . . ?
N22C C26C C51C C52C 5.4(9) . . . . ?
N22C C26C C51C C56C -175.7(6) . . . . ?
C23C N22C C26C C51C -75.9(9) . . . . ?
C23C C24C C25C C16C 177.3(10) . . . . ?
C23C C24C C25C N21C -3.8(11) . . . . ?
C25C N21C N22C C23C -3.4(8) . . . . ?
C25C N21C N22C C26C -175.7(6) . . . . ?
C26C N22C C23C C24C 172.8(7) . . . . ?
C26C C51C C52C C53C 179.1(6) . . . . ?
C26C C51C C56C C55C -178.1(5) . . . . ?
C26C C51C C56C C64C 2.2(9) . . . . ?
N31C C32C C33C C34C -1.1(10) . . . . ?
N31C C36C C45C N41C 2.0(8) . . . . ?
N31C C36C C45C C44C 176.4(6) . . . . ?
C32C N31C C36C C35C 3.6(8) . . . . ?
C32C N31C C36C C45C -175.8(5) . . . . ?
C32C C33C C34C C35C 2.2(9) . . . . ?
C33C C34C C35C C36C -0.4(9) . . . . ?
C34C C35C C36C N31C -2.6(9) . . . . ?
C34C C35C C36C C45C 176.8(6) . . . . ?
C35C C36C C45C N41C -177.4(6) . . . . ?
C35C C36C C45C C44C -3.0(10) . . . . ?
C36C N31C C32C C33C -1.7(9) . . . . ?
N41C N42C C43C C44C -0.5(8) . . . . ?
N41C N42C C46C C61C -84.3(7) . . . . ?
N42C N41C C45C C36C 174.9(5) . . . . ?
N42C N41C C45C C44C -0.5(7) . . . . ?
N42C C43C C44C C45C 0.2(8) . . . . ?
N42C C46C C61C C55C 178.7(5) . . . . ?
N42C C46C C61C C62C 0.4(8) . . . . ?
C43C N42C C46C C61C 86.6(8) . . . . ?
C43C C44C C45C C36C -174.5(7) . . . . ?
C43C C44C C45C N41C 0.2(8) . . . . ?
C45C N41C N42C C43C 0.6(7) . . . . ?
C45C N41C N42C C46C 172.8(6) . . . . ?
C46C N42C C43C C44C -172.4(6) . . . . ?
C46C C61C C62C C63C 175.2(6) . . . . ?
C51C C52C C53C C54C -0.1(10) . . . . ?
C51C C56C C64C C63C 179.1(6) . . . . ?
C52C C51C C56C C55C 0.8(9) . . . . ?
C52C C51C C56C C64C -179.0(6) . . . . ?
C52C C53C C54C C55C -1.2(10) . . . . ?
C53C C54C C55C C56C 2.3(9) . . . . ?
C53C C54C C55C C61C -178.4(6) . . . . ?
C54C C55C C56C C51C -2.0(9) . . . . ?
C54C C55C C56C C64C 177.8(6) . . . . ?
C54C C55C C61C C46C 5.8(9) . . . . ?
C54C C55C C61C C62C -175.9(6) . . . . ?
C55C C56C C64C C63C -0.7(9) . . . . ?
C55C C61C C62C C63C -3.1(9) . . . . ?
C56C C51C C52C C53C 0.3(10) . . . . ?
C56C C55C C61C C46C -174.9(5) . . . . ?
C56C C55C C61C C62C 3.5(9) . . . . ?
C61C C55C C56C C51C 178.6(5) . . . . ?
C61C C55C C56C C64C -1.6(9) . . . . ?
C61C C62C C63C C64C 0.7(10) . . . . ?
C62C C63C C64C C56C 1.2(10) . . . . ?
N11D C12D C13D C14D -0.2(13) . . . . ?
N11D C16D C25D N21D -4.6(9) . . . . ?
N11D C16D C25D C24D 177.6(7) . . . . ?
C12D N11D C16D C15D -2.7(10) . . . . ?
C12D N11D C16D C25D 175.9(6) . . . . ?
C12D C13D C14D C15D 0.5(14) . . . . ?
C13D C14D C15D C16D -1.8(13) . . . . ?
C14D C15D C16D N11D 2.9(11) . . . . ?
C14D C15D C16D C25D -175.5(7) . . . . ?
C15D C16D C25D N21D 173.9(7) . . . . ?
C15D C16D C25D C24D -3.9(12) . . . . ?
C16D N11D C12D C13D 1.3(11) . . . . ?
N21D N22D C23D C24D 0.6(9) . . . . ?
N21D N22D C26D C51D 84.6(8) . . . . ?
N22D N21D C25D C16D -176.0(6) . . . . ?
N22D N21D C25D C24D 2.2(8) . . . . ?
N22D C23D C24D C25D 0.7(9) . . . . ?
N22D C26D C51D C52D 2.3(11) . . . . ?
N22D C26D C51D C56D -177.9(6) . . . . ?
C23D N22D C26D C51D -89.1(9) . . . . ?
C23D C24D C25D C16D 176.1(7) . . . . ?
C23D C24D C25D N21D -1.8(8) . . . . ?
C25D N21D N22D C23D -1.7(8) . . . . ?
C25D N21D N22D C26D -176.4(6) . . . . ?
C26D N22D C23D C24D 174.9(7) . . . . ?
C26D C51D C52D C53D -178.2(7) . . . . ?
C26D C51D C56D C55D 178.1(7) . . . . ?
C26D C51D C56D C64D -3.4(11) . . . . ?
N31D C32D C33D C34D 5.4(14) . . . . ?
N31D C36D C45D N41D -1.3(10) . . . . ?
N31D C36D C45D C44D -177.7(9) . . . . ?
C32D N31D C36D C35D -1.0(11) . . . . ?
C32D N31D C36D C45D 176.8(6) . . . . ?
C32D C33D C34D C35D -5.0(16) . . . . ?
C33D C34D C35D C36D 1.8(16) . . . . ?
C34D C35D C36D N31D 1.3(14) . . . . ?
C34D C35D C36D C45D -176.4(9) . . . . ?
C35D C36D C45D N41D 176.5(7) . . . . ?
C35D C36D C45D C44D 0.1(14) . . . . ?
C36D N31D C32D C33D -2.2(11) . . . . ?
N41D N42D C43D C44D -2.0(10) . . . . ?
N41D N42D C46D C61D -80.9(8) . . . . ?
N42D N41D C45D C36D -178.6(6) . . . . ?
N42D N41D C45D C44D -1.4(8) . . . . ?
N42D C43D C44D C45D 1.0(10) . . . . ?
N42D C46D C61D C55D 172.1(6) . . . . ?
N42D C46D C61D C62D -7.5(10) . . . . ?
C43D N42D C46D C61D 97.9(9) . . . . ?
C43D C44D C45D C36D 176.9(8) . . . . ?
C43D C44D C45D N41D 0.3(10) . . . . ?
C45D N41D N42D C43D 2.1(8) . . . . ?
C45D N41D N42D C46D -179.0(6) . . . . ?
C46D N42D C43D C44D 179.1(7) . . . . ?
C46D C61D C62D C63D 178.5(7) . . . . ?
C51D C52D C53D C54D -0.6(13) . . . . ?
C51D C56D C64D C63D 178.4(7) . . . . ?
C52D C51D C56D C55D -2.0(11) . . . . ?
C52D C51D C56D C64D 176.4(7) . . . . ?
C52D C53D C54D C55D -0.8(12) . . . . ?
C53D C54D C55D C56D 0.6(11) . . . . ?
C53D C54D C55D C61D -177.9(7) . . . . ?
C54D C55D C56D C51D 0.8(10) . . . . ?
C54D C55D C56D C64D -177.7(7) . . . . ?
C54D C55D C61D C46D 0.2(10) . . . . ?
C54D C55D C61D C62D 179.9(7) . . . . ?
C55D C56D C64D C63D -3.1(11) . . . . ?
C55D C61D C62D C63D -1.2(12) . . . . ?
C56D C51D C52D C53D 2.0(12) . . . . ?
C56D C55D C61D C46D -178.4(6) . . . . ?
C56D C55D C61D C62D 1.3(11) . . . . ?
C61D C55D C56D C51D 179.4(7) . . . . ?
C61D C55D C56D C64D 0.9(11) . . . . ?
C61D C62D C63D C64D -1.2(13) . . . . ?
C62D C63D C64D C56D 3.3(12) . . . . ?
N11E C12E C13E C14E -0.8(11) . . . . ?
N11E C16E C25E N21E -10.5(10) . . . . ?
N11E C16E C25E C24E 163.1(9) . . . . ?
C12E N11E C16E C15E 1.6(10) . . . . ?
C12E N11E C16E C25E -178.2(6) . . . . ?
C12E C13E C14E C15E -0.2(12) . . . . ?
C13E C14E C15E C16E 1.8(12) . . . . ?
C14E C15E C16E N11E -2.5(11) . . . . ?
C14E C15E C16E C25E 177.2(7) . . . . ?
C15E C16E C25E N21E 169.7(7) . . . . ?
C15E C16E C25E C24E -16.7(14) . . . . ?
C16E N11E C12E C13E 0.0(10) . . . . ?
N21E N22E C23E C24E -0.6(12) . . . . ?
N21E N22E C26E C51E -83.0(10) . . . . ?
N22E N21E C25E C16E 175.5(7) . . . . ?
N22E N21E C25E C24E 0.6(9) . . . . ?
N22E C23E C24E C25E 0.9(13) . . . . ?
N22E C26E C51E C52E -2.3(11) . . . . ?
N22E C26E C51E C56E 178.6(7) . . . . ?
C23E N22E C26E C51E 92.9(11) . . . . ?
C23E C24E C25E C16E -174.9(10) . . . . ?
C23E C24E C25E N21E -1.0(12) . . . . ?
C25E N21E N22E C23E 0.0(10) . . . . ?
C25E N21E N22E C26E 176.4(7) . . . . ?
C26E N22E C23E C24E -176.8(9) . . . . ?
C26E C51E C52E C53E 178.5(8) . . . . ?
C26E C51E C56E C55E -179.4(7) . . . . ?
C26E C51E C56E C64E 2.0(11) . . . . ?
N31E C32E C33E C34E 1.6(10) . . . . ?
N31E C36E C45E N41E -3.2(8) . . . . ?
N31E C36E C45E C44E 179.9(6) . . . . ?
C32E N31E C36E C35E -3.2(9) . . . . ?
C32E N31E C36E C45E 179.8(5) . . . . ?
C32E C33E C34E C35E -1.8(10) . . . . ?
C33E C34E C35E C36E -0.3(9) . . . . ?
C34E C35E C36E N31E 2.9(9) . . . . ?
C34E C35E C36E C45E 179.7(6) . . . . ?
C35E C36E C45E N41E 179.8(6) . . . . ?
C35E C36E C45E C44E 2.8(10) . . . . ?
C36E N31E C32E C33E 0.9(9) . . . . ?
N41E N42E C43E C44E 0.5(8) . . . . ?
N41E N42E C46E C61E 85.3(7) . . . . ?
N42E N41E C45E C36E -177.2(5) . . . . ?
N42E N41E C45E C44E 0.3(7) . . . . ?
N42E C43E C44E C45E -0.3(7) . . . . ?
N42E C46E C61E C55E -171.1(6) . . . . ?
N42E C46E C61E C62E 8.4(10) . . . . ?
C43E N42E C46E C61E -86.6(8) . . . . ?
C43E C44E C45E C36E 177.1(6) . . . . ?
C43E C44E C45E N41E 0.0(7) . . . . ?
C45E N41E N42E C43E -0.5(7) . . . . ?
C45E N41E N42E C46E -173.5(6) . . . . ?
C46E N42E C43E C44E 173.0(6) . . . . ?
C46E C61E C62E C63E -179.4(6) . . . . ?
C51E C52E C53E C54E 0.6(14) . . . . ?
C51E C56E C64E C63E 177.2(7) . . . . ?
C52E C51E C56E C55E 1.5(11) . . . . ?
C52E C51E C56E C64E -177.1(7) . . . . ?
C52E C53E C54E C55E 2.3(13) . . . . ?
C53E C54E C55E C56E -3.2(11) . . . . ?
C53E C54E C55E C61E 174.4(7) . . . . ?
C54E C55E C56E C51E 1.3(10) . . . . ?
C54E C55E C56E C64E 179.9(7) . . . . ?
C54E C55E C61E C46E 0.3(10) . . . . ?
C54E C55E C61E C62E -179.2(7) . . . . ?
C55E C56E C64E C63E -1.4(11) . . . . ?
C55E C61E C62E C63E 0.1(11) . . . . ?
C56E C51E C52E C53E -2.5(12) . . . . ?
C56E C55E C61E C46E 177.9(6) . . . . ?
C56E C55E C61E C62E -1.5(10) . . . . ?
C61E C55E C56E C51E -176.4(7) . . . . ?
C61E C55E C56E C64E 2.2(10) . . . . ?
C61E C62E C63E C64E 0.8(11) . . . . ?
C62E C63E C64E C56E -0.1(12) . . . . ?
N11F C12F C13F C14F -2.2(12) . . . . ?
N11F C16F C25F N21F -0.5(10) . . . . ?
N11F C16F C25F C24F 177.4(7) . . . . ?
C12F N11F C16F C15F 1.3(10) . . . . ?
C12F N11F C16F C25F -175.9(6) . . . . ?
C12F C13F C14F C15F 1.6(12) . . . . ?
C13F C14F C15F C16F 0.3(12) . . . . ?
C14F C15F C16F N11F -1.9(12) . . . . ?
C14F C15F C16F C25F 175.1(7) . . . . ?
C15F C16F C25F N21F -177.6(7) . . . . ?
C15F C16F C25F C24F 0.3(13) . . . . ?
C16F N11F C12F C13F 0.8(11) . . . . ?
N21F N22F C23F C24F -0.2(9) . . . . ?
N21F N22F C26F C51F -82.1(8) . . . . ?
N22F N21F C25F C16F 176.6(6) . . . . ?
N22F N21F C25F C24F -1.7(8) . . . . ?
N22F C23F C24F C25F -0.9(9) . . . . ?
N22F C26F C51F C52F -4.5(9) . . . . ?
N22F C26F C51F C56F 177.7(6) . . . . ?
C23F N22F C26F C51F 91.5(8) . . . . ?
C23F C24F C25F C16F -176.3(8) . . . . ?
C23F C24F C25F N21F 1.7(9) . . . . ?
C25F N21F N22F C23F 1.2(8) . . . . ?
C25F N21F N22F C26F 175.6(6) . . . . ?
C26F N22F C23F C24F -174.4(7) . . . . ?
C26F C51F C52F C53F 179.7(7) . . . . ?
C26F C51F C56F C55F 179.7(6) . . . . ?
C26F C51F C56F C64F -1.6(9) . . . . ?
N31F C32F C33F C34F -1.0(10) . . . . ?
N31F C36F C45F N41F 9.2(8) . . . . ?
N31F C36F C45F C44F -168.5(6) . . . . ?
C32F N31F C36F C35F -1.8(9) . . . . ?
C32F N31F C36F C45F -178.4(5) . . . . ?
C32F C33F C34F C35F 0.3(10) . . . . ?
C33F C34F C35F C36F -0.4(10) . . . . ?
C34F C35F C36F N31F 1.2(10) . . . . ?
C34F C35F C36F C45F 177.5(6) . . . . ?
C35F C36F C45F N41F -167.4(6) . . . . ?
C35F C36F C45F C44F 14.8(10) . . . . ?
C36F N31F C32F C33F 1.7(9) . . . . ?
N41F N42F C43F C44F 1.6(7) . . . . ?
N41F N42F C46F C61F 79.2(7) . . . . ?
N42F N41F C45F C36F -177.4(5) . . . . ?
N42F N41F C45F C44F 0.8(7) . . . . ?
N42F C43F C44F C45F -1.1(7) . . . . ?
N42F C46F C61F C55F -174.1(5) . . . . ?
N42F C46F C61F C62F 7.5(8) . . . . ?
C43F N42F C46F C61F -87.4(7) . . . . ?
C43F C44F C45F C36F 178.0(6) . . . . ?
C43F C44F C45F N41F 0.2(7) . . . . ?
C45F N41F N42F C43F -1.5(6) . . . . ?
C45F N41F N42F C46F -170.1(5) . . . . ?
C46F N42F C43F C44F 169.5(6) . . . . ?
C46F C61F C62F C63F -180.0(6) . . . . ?
C51F C52F C53F C54F 1.4(12) . . . . ?
C51F C56F C64F C63F -178.9(6) . . . . ?
C52F C51F C56F C55F 1.9(10) . . . . ?
C52F C51F C56F C64F -179.4(6) . . . . ?
C52F C53F C54F C55F 0.2(11) . . . . ?
C53F C54F C55F C56F -0.8(10) . . . . ?
C53F C54F C55F C61F 176.3(7) . . . . ?
C54F C55F C56F C51F -0.2(9) . . . . ?
C54F C55F C56F C64F -179.0(6) . . . . ?
C54F C55F C61F C46F -0.2(9) . . . . ?
C54F C55F C61F C62F 178.2(6) . . . . ?
C55F C56F C64F C63F -0.1(9) . . . . ?
C55F C61F C62F C63F 1.7(9) . . . . ?
C56F C51F C52F C53F -2.5(11) . . . . ?
C56F C55F C61F C46F 176.9(5) . . . . ?
C56F C55F C61F C62F -4.7(9) . . . . ?
C61F C55F C56F C51F -177.4(6) . . . . ?
C61F C55F C56F C64F 3.9(9) . . . . ?
C61F C62F C63F C64F 2.1(10) . . . . ?
C62F C63F C64F C56F -2.9(10) . . . . ?
N11G C12G C13G C14G 2.5(14) . . . . ?
N11G C16G C25G N21G -3.1(9) . . . . ?
N11G C16G C25G C24G 179.6(7) . . . . ?
C12G N11G C16G C15G -1.5(10) . . . . ?
C12G N11G C16G C25G 177.1(6) . . . . ?
C12G C13G C14G C15G -3.2(14) . . . . ?
C13G C14G C15G C16G 1.8(14) . . . . ?
C14G C15G C16G N11G 0.7(12) . . . . ?
C14G C15G C16G C25G -177.7(8) . . . . ?
C15G C16G C25G N21G 175.4(7) . . . . ?
C15G C16G C25G C24G -2.0(12) . . . . ?
C16G N11G C12G C13G -0.1(11) . . . . ?
N21G N22G C23G C24G 0.8(8) . . . . ?
N21G N22G C26G C51G 85.3(7) . . . . ?
N22G N21G C25G C16G -176.5(6) . . . . ?
N22G N21G C25G C24G 1.4(7) . . . . ?
N22G C23G C24G C25G 0.1(8) . . . . ?
N22G C26G C51G C52G 3.5(9) . . . . ?
N22G C26G C51G C56G -178.8(5) . . . . ?
C23G N22G C26G C51G -91.3(8) . . . . ?
C23G C24G C25G C16G 176.5(7) . . . . ?
C23G C24G C25G N21G -0.9(8) . . . . ?
C25G N21G N22G C23G -1.3(7) . . . . ?
C25G N21G N22G C26G -178.4(5) . . . . ?
C26G N22G C23G C24G 177.7(6) . . . . ?
C26G C51G C52G C53G -179.4(6) . . . . ?
C26G C51G C56G C55G -179.2(6) . . . . ?
C26G C51G C56G C64G 0.3(9) . . . . ?
N31G C32G C33G C34G -0.4(14) . . . . ?
N31G C36G C45G N41G 2.0(9) . . . . ?
N31G C36G C45G C44G -178.9(7) . . . . ?
C32G N31G C36G C35G 2.3(11) . . . . ?
C32G N31G C36G C45G -179.9(6) . . . . ?
C32G C33G C34G C35G 0.7(14) . . . . ?
C33G C34G C35G C36G 0.4(13) . . . . ?
C34G C35G C36G N31G -2.0(12) . . . . ?
C34G C35G C36G C45G -179.7(8) . . . . ?
C35G C36G C45G N41G 179.8(7) . . . . ?
C35G C36G C45G C44G -1.0(12) . . . . ?
C36G N31G C32G C33G -1.0(12) . . . . ?
N41G N42G C43G C44G -3.6(8) . . . . ?
N41G N42G C46G C61G -87.9(7) . . . . ?
N42G N41G C45G C36G 178.4(6) . . . . ?
N42G N41G C45G C44G -1.0(7) . . . . ?
N42G C43G C44G C45G 2.8(8) . . . . ?
N42G C46G C61G C55G 173.1(6) . . . . ?
N42G C46G C61G C62G -6.4(9) . . . . ?
C43G N42G C46G C61G 83.9(8) . . . . ?
C43G C44G C45G C36G 179.7(7) . . . . ?
C43G C44G C45G N41G -1.2(8) . . . . ?
C45G N41G N42G C43G 2.7(7) . . . . ?
C45G N41G N42G C46G 175.9(6) . . . . ?
C46G N42G C43G C44G -176.2(6) . . . . ?
C46G C61G C62G C63G 179.3(6) . . . . ?
C51G C52G C53G C54G -1.5(11) . . . . ?
C51G C56G C64G C63G -179.3(6) . . . . ?
C52G C51G C56G C55G -1.4(9) . . . . ?
C52G C51G C56G C64G 178.0(6) . . . . ?
C52G C53G C54G C55G -1.5(11) . . . . ?
C53G C54G C55G C56G 2.9(10) . . . . ?
C53G C54G C55G C61G -176.8(7) . . . . ?
C54G C55G C56G C51G -1.4(9) . . . . ?
C54G C55G C56G C64G 179.1(6) . . . . ?
C54G C55G C61G C46G 1.4(10) . . . . ?
C54G C55G C61G C62G -179.1(6) . . . . ?
C55G C56G C64G C63G 0.2(9) . . . . ?
C55G C61G C62G C63G -0.2(10) . . . . ?
C56G C51G C52G C53G 3.0(10) . . . . ?
C56G C55G C61G C46G -178.3(6) . . . . ?
C56G C55G C61G C62G 1.2(9) . . . . ?
C61G C55G C56G C51G 178.3(6) . . . . ?
C61G C55G C56G C64G -1.2(9) . . . . ?
C61G C62G C63G C64G -0.9(10) . . . . ?
C62G C63G C64G C56G 0.8(10) . . . . ?
N11H C12H C13H C14H -0.6(10) . . . . ?
N11H C16H C25H N21H 8.4(8) . . . . ?
N11H C16H C25H C24H -168.7(7) . . . . ?
C12H N11H C16H C15H -0.5(9) . . . . ?
C12H N11H C16H C25H 178.8(5) . . . . ?
C12H C13H C14H C15H -0.5(10) . . . . ?
C13H C14H C15H C16H 1.1(10) . . . . ?
C14H C15H C16H N11H -0.6(10) . . . . ?
C14H C15H C16H C25H -179.8(6) . . . . ?
C15H C16H C25H N21H -172.4(6) . . . . ?
C15H C16H C25H C24H 10.5(11) . . . . ?
C16H N11H C12H C13H 1.1(9) . . . . ?
N21H N22H C23H C24H 0.8(8) . . . . ?
N21H N22H C26H C51H 79.1(7) . . . . ?
N22H N21H C25H C16H -176.5(5) . . . . ?
N22H N21H C25H C24H 1.1(7) . . . . ?
N22H C23H C24H C25H -0.1(8) . . . . ?
N22H C26H C51H C52H 5.9(10) . . . . ?
N22H C26H C51H C56H -175.4(6) . . . . ?
C23H N22H C26H C51H -91.3(9) . . . . ?
C23H C24H C25H C16H 176.6(7) . . . . ?
C23H C24H C25H N21H -0.7(8) . . . . ?
C25H N21H N22H C23H -1.2(7) . . . . ?
C25H N21H N22H C26H -172.9(6) . . . . ?
C26H N22H C23H C24H 172.2(6) . . . . ?
C26H C51H C52H C53H -178.3(6) . . . . ?
C26H C51H C56H C55H 177.7(6) . . . . ?
C26H C51H C56H C64H -3.2(10) . . . . ?
N31H C32H C33H C34H 0.1(14) . . . . ?
N31H C36H C45H N41H 1.4(10) . . . . ?
N31H C36H C45H C44H -179.6(7) . . . . ?
C32H N31H C36H C35H 0.3(11) . . . . ?
C32H N31H C36H C45H -179.6(7) . . . . ?
C32H C33H C34H C35H -0.9(14) . . . . ?
C33H C34H C35H C36H 1.4(13) . . . . ?
C34H C35H C36H N31H -1.1(12) . . . . ?
C34H C35H C36H C45H 178.8(8) . . . . ?
C35H C36H C45H N41H -178.5(7) . . . . ?
C35H C36H C45H C44H 0.5(13) . . . . ?
C36H N31H C32H C33H 0.2(13) . . . . ?
N41H N42H C43H C44H -1.3(9) . . . . ?
N41H N42H C46H C61H -89.4(8) . . . . ?
N42H N41H C45H C36H 178.6(6) . . . . ?
N42H N41H C45H C44H -0.5(8) . . . . ?
N42H C43H C44H C45H 0.9(8) . . . . ?
N42H C46H C61H C55H 173.4(7) . . . . ?
N42H C46H C61H C62H -7.8(11) . . . . ?
C43H N42H C46H C61H 86.8(10) . . . . ?
C43H C44H C45H C36H -179.2(7) . . . . ?
C43H C44H C45H N41H -0.2(9) . . . . ?
C45H N41H N42H C43H 1.1(8) . . . . ?
C45H N41H N42H C46H 177.8(6) . . . . ?
C46H N42H C43H C44H -177.9(7) . . . . ?
C46H C61H C62H C63H 178.7(8) . . . . ?
C51H C52H C53H C54H 0.5(11) . . . . ?
C51H C56H C64H C63H -179.1(8) . . . . ?
C52H C51H C56H C55H -3.6(10) . . . . ?
C52H C51H C56H C64H 175.5(7) . . . . ?
C52H C53H C54H C55H -3.5(11) . . . . ?
C53H C54H C55H C56H 2.8(11) . . . . ?
C53H C54H C55H C61H -175.4(7) . . . . ?
C54H C55H C56H C51H 0.7(10) . . . . ?
C54H C55H C56H C64H -178.4(7) . . . . ?
C54H C55H C61H C46H -1.6(11) . . . . ?
C54H C55H C61H C62H 179.6(7) . . . . ?
C55H C56H C64H C63H 0.0(11) . . . . ?
C55H C61H C62H C63H -2.5(12) . . . . ?
C56H C51H C52H C53H 3.0(11) . . . . ?
C56H C55H C61H C46H -179.7(7) . . . . ?
C56H C55H C61H C62H 1.5(11) . . . . ?
C61H C55H C56H C51H 179.0(7) . . . . ?
C61H C55H C56H C64H -0.2(10) . . . . ?
C61H C62H C63H C64H 2.4(13) . . . . ?
C62H C63H C64H C56H -1.1(13) . . . . ?
N11I C12I C13I C14I 2.5(12) . . . . ?
N11I C16I C25I N21I 3.8(10) . . . . ?
N11I C16I C25I C24I -172.7(8) . . . . ?
C12I N11I C16I C15I -0.6(10) . . . . ?
C12I N11I C16I C25I 179.0(6) . . . . ?
C12I C13I C14I C15I -1.8(13) . . . . ?
C13I C14I C15I C16I 0.2(13) . . . . ?
C14I C15I C16I N11I 1.1(12) . . . . ?
C14I C15I C16I C25I -178.4(8) . . . . ?
C15I C16I C25I N21I -176.6(7) . . . . ?
C15I C16I C25I C24I 6.8(14) . . . . ?
C16I N11I C12I C13I -1.2(11) . . . . ?
N21I N22I C23I C24I 2.1(10) . . . . ?
N21I N22I C26I C51I 79.3(8) . . . . ?
N22I N21I C25I C16I -178.1(6) . . . . ?
N22I N21I C25I C24I -0.8(8) . . . . ?
N22I C23I C24I C25I -2.4(11) . . . . ?
N22I C26I C51I C52I 7.6(10) . . . . ?
N22I C26I C51I C56I -173.8(6) . . . . ?
C23I N22I C26I C51I -94.2(9) . . . . ?
C23I C24I C25I C16I 178.8(8) . . . . ?
C23I C24I C25I N21I 2.0(11) . . . . ?
C25I N21I N22I C23I -0.8(8) . . . . ?
C25I N21I N22I C26I -175.1(6) . . . . ?
C26I N22I C23I C24I 176.1(8) . . . . ?
C26I C51I C52I C53I 178.8(7) . . . . ?
C26I C51I C56I C55I -176.9(6) . . . . ?
C26I C51I C56I C64I 4.7(10) . . . . ?
N31I C32I C33I C34I 1.3(15) . . . . ?
N31I C36I C45I N41I -0.1(10) . . . . ?
N31I C36I C45I C44I 179.2(8) . . . . ?
C32I N31I C36I C35I 2.4(11) . . . . ?
C32I N31I C36I C45I 179.9(7) . . . . ?
C32I C33I C34I C35I 0.1(14) . . . . ?
C33I C34I C35I C36I -0.2(13) . . . . ?
C34I C35I C36I N31I -1.1(12) . . . . ?
C34I C35I C36I C45I -178.4(8) . . . . ?
C35I C36I C45I N41I 177.3(7) . . . . ?
C35I C36I C45I C44I -3.3(13) . . . . ?
C36I N31I C32I C33I -2.5(13) . . . . ?
N41I N42I C43I C44I -0.8(9) . . . . ?
N41I N42I C46I C61I -83.9(9) . . . . ?
N42I N41I C45I C36I 178.9(7) . . . . ?
N42I N41I C45I C44I -0.6(9) . . . . ?
N42I C43I C44I C45I 0.4(10) . . . . ?
N42I C46I C61I C55I 171.5(7) . . . . ?
N42I C46I C61I C62I -10.1(11) . . . . ?
C43I N42I C46I C61I 84.7(10) . . . . ?
C43I C44I C45I C36I -179.3(8) . . . . ?
C43I C44I C45I N41I 0.1(10) . . . . ?
C45I N41I N42I C43I 0.8(8) . . . . ?
C45I N41I N42I C46I 171.0(7) . . . . ?
C46I N42I C43I C44I -170.7(7) . . . . ?
C46I C61I C62I C63I 176.2(7) . . . . ?
C51I C52I C53I C54I -1.2(12) . . . . ?
C51I C56I C64I C63I 177.2(7) . . . . ?
C52I C51I C56I C55I 1.8(11) . . . . ?
C52I C51I C56I C64I -176.6(7) . . . . ?
C52I C53I C54I C55I 0.0(13) . . . . ?
C53I C54I C55I C56I 2.0(12) . . . . ?
C53I C54I C55I C61I -178.8(8) . . . . ?
C54I C55I C56I C51I -2.9(11) . . . . ?
C54I C55I C56I C64I 175.6(7) . . . . ?
C54I C55I C61I C46I 6.2(12) . . . . ?
C54I C55I C61I C62I -172.2(7) . . . . ?
C55I C56I C64I C63I -1.2(11) . . . . ?
C55I C61I C62I C63I -5.4(12) . . . . ?
C56I C51I C52I C53I 0.2(11) . . . . ?
C56I C55I C61I C46I -174.6(7) . . . . ?
C56I C55I C61I C62I 7.0(11) . . . . ?
C61I C55I C56I C51I 177.9(7) . . . . ?
C61I C55I C56I C64I -3.6(11) . . . . ?
C61I C62I C63I C64I 0.5(12) . . . . ?
C62I C63I C64I C56I 2.8(12) . . . . ?
N11J C12J C13J C14J -2.4(13) . . . . ?
N11J C16J C25J N21J 3.3(10) . . . . ?
N11J C16J C25J C24J -178.5(7) . . . . ?
C12J N11J C16J C15J -1.4(11) . . . . ?
C12J N11J C16J C25J 177.5(7) . . . . ?
C12J C13J C14J C15J 0.8(12) . . . . ?
C13J C14J C15J C16J 0.4(12) . . . . ?
C14J C15J C16J N11J -0.1(12) . . . . ?
C14J C15J C16J C25J -178.9(7) . . . . ?
C15J C16J C25J N21J -177.9(7) . . . . ?
C15J C16J C25J C24J 0.3(13) . . . . ?
C16J N11J C12J C13J 2.6(12) . . . . ?
N21J N22J C23J C24J -3.6(8) . . . . ?
N21J N22J C26J C51J -84.0(8) . . . . ?
N22J N21J C25J C16J 178.1(6) . . . . ?
N22J N21J C25J C24J -0.5(8) . . . . ?
N22J C23J C24J C25J 3.1(9) . . . . ?
N22J C26J C51J C52J -6.4(10) . . . . ?
N22J C26J C51J C56J 174.0(6) . . . . ?
C23J N22J C26J C51J 84.3(9) . . . . ?
C23J C24J C25J C16J -179.9(8) . . . . ?
C23J C24J C25J N21J -1.6(8) . . . . ?
C25J N21J N22J C23J 2.5(7) . . . . ?
C25J N21J N22J C26J 172.6(6) . . . . ?
C26J N22J C23J C24J -173.0(7) . . . . ?
C26J C51J C52J C53J 179.2(7) . . . . ?
C26J C51J C56J C55J -176.4(6) . . . . ?
C26J C51J C56J C64J 2.1(10) . . . . ?
N31J C32J C33J C34J 2.8(13) . . . . ?
N31J C36J C45J N41J 4.4(10) . . . . ?
N31J C36J C45J C44J -167.7(8) . . . . ?
C32J N31J C36J C35J 0.3(11) . . . . ?
C32J N31J C36J C45J 179.5(7) . . . . ?
C32J C33J C34J C35J -2.7(13) . . . . ?
C33J C34J C35J C36J 1.6(13) . . . . ?
C34J C35J C36J N31J -0.4(12) . . . . ?
C34J C35J C36J C45J -179.5(8) . . . . ?
C35J C36J C45J N41J -176.3(7) . . . . ?
C35J C36J C45J C44J 11.6(13) . . . . ?
C36J N31J C32J C33J -1.5(11) . . . . ?
N41J N42J C43J C44J 2.5(11) . . . . ?
N41J N42J C46J C61J 88.6(8) . . . . ?
N42J N41J C45J C36J -174.2(6) . . . . ?
N42J N41J C45J C44J -0.4(8) . . . . ?
N42J C43J C44J C45J -2.6(11) . . . . ?
N42J C46J C61J C55J -177.8(7) . . . . ?
N42J C46J C61J C62J 6.2(10) . . . . ?
C43J N42J C46J C61J -84.3(10) . . . . ?
C43J C44J C45J C36J 174.5(9) . . . . ?
C43J C44J C45J N41J 2.0(10) . . . . ?
C45J N41J N42J C43J -1.2(9) . . . . ?
C45J N41J N42J C46J -175.1(7) . . . . ?
C46J N42J C43J C44J 176.0(8) . . . . ?
C46J C61J C62J C63J 179.8(7) . . . . ?
C51J C52J C53J C54J -2.0(12) . . . . ?
C51J C56J C64J C63J -174.2(7) . . . . ?
C52J C51J C56J C55J 4.0(10) . . . . ?
C52J C51J C56J C64J -177.5(7) . . . . ?
C52J C53J C54J C55J 2.4(12) . . . . ?
C53J C54J C55J C56J 0.5(11) . . . . ?
C53J C54J C55J C61J -178.6(7) . . . . ?
C54J C55J C56J C51J -3.7(10) . . . . ?
C54J C55J C56J C64J 177.9(7) . . . . ?
C54J C55J C61J C46J 2.1(11) . . . . ?
C54J C55J C61J C62J 178.0(7) . . . . ?
C55J C56J C64J C63J 4.2(12) . . . . ?
C55J C61J C62J C63J 3.9(13) . . . . ?
C56J C51J C52J C53J -1.2(11) . . . . ?
C56J C55J C61J C46J -177.1(6) . . . . ?
C56J C55J C61J C62J -1.1(11) . . . . ?
C61J C55J C56J C51J 175.5(7) . . . . ?
C61J C55J C56J C64J -3.0(11) . . . . ?
C61J C62J C63J C64J -2.6(13) . . . . ?
C62J C63J C64J C56J -1.4(13) . . . . ?
N11K C12K C13K C14K -1.6(13) . . . . ?
N11K C16K C25K N21K -1.3(10) . . . . ?
N11K C16K C25K C24K -177.3(7) . . . . ?
C12K N11K C16K C15K -0.9(11) . . . . ?
C12K N11K C16K C25K 176.6(7) . . . . ?
C12K C13K C14K C15K 1.2(14) . . . . ?
C13K C14K C15K C16K -0.7(14) . . . . ?
C14K C15K C16K N11K 0.5(12) . . . . ?
C14K C15K C16K C25K -176.8(8) . . . . ?
C15K C16K C25K N21K 176.2(7) . . . . ?
C15K C16K C25K C24K 0.2(12) . . . . ?
C16K N11K C12K C13K 1.5(11) . . . . ?
N21K N22K C23K C24K 1.1(9) . . . . ?
N21K N22K C26K C51K 81.9(9) . . . . ?
N22K N21K C25K C16K -176.4(6) . . . . ?
N22K N21K C25K C24K 0.4(8) . . . . ?
N22K C23K C24K C25K -0.8(9) . . . . ?
N22K C26K C51K C52K 3.6(11) . . . . ?
N22K C26K C51K C56K -178.7(7) . . . . ?
C23K N22K C26K C51K -83.7(9) . . . . ?
C23K C24K C25K C16K 176.6(8) . . . . ?
C23K C24K C25K N21K 0.3(9) . . . . ?
C25K N21K N22K C23K -0.9(8) . . . . ?
C25K N21K N22K C26K -168.4(7) . . . . ?
C26K N22K C23K C24K 168.4(7) . . . . ?
C26K C51K C52K C53K -177.9(7) . . . . ?
C26K C51K C56K C55K 176.9(7) . . . . ?
C26K C51K C56K C64K -2.2(12) . . . . ?
N31K C32K C33K C34K -3.2(15) . . . . ?
N31K C36K C45K N41K -4.0(19) . . . . ?
N31K C36K C45K C44K 175.0(12) . . . . ?
C32K N31K C36K C35K 5(2) . . . . ?
C32K N31K C36K C45K 179.9(11) . . . . ?
C32K C33K C34K C35K 5.2(19) . . . . ?
C33K C34K C35K C36K -2(2) . . . . ?
C34K C35K C36K N31K -3(2) . . . . ?
C34K C35K C36K C45K -177.4(13) . . . . ?
C35K C36K C45K N41K 170.8(12) . . . . ?
C35K C36K C45K C44K -10(2) . . . . ?
C36K N31K C32K C33K -2.0(16) . . . . ?
N41K N42K C43K C44K 0.3(11) . . . . ?
N41K N42K C46K C61K -90.5(9) . . . . ?
N42K N41K C45K C36K 177.4(10) . . . . ?
N42K N41K C45K C44K -1.8(11) . . . . ?
N42K C43K C44K C45K -1.3(11) . . . . ?
N42K C46K C61K C55K 177.9(7) . . . . ?
N42K C46K C61K C62K -3.3(11) . . . . ?
C43K N42K C46K C61K 82.5(10) . . . . ?
C43K C44K C45K C36K -177.1(13) . . . . ?
C43K C44K C45K N41K 2.0(12) . . . . ?
C45K N41K N42K C43K 1.0(10) . . . . ?
C45K N41K N42K C46K 175.1(8) . . . . ?
C46K N42K C43K C44K -173.2(8) . . . . ?
C46K C61K C62K C63K -176.9(8) . . . . ?
C51K C52K C53K C54K -0.6(13) . . . . ?
C51K C56K C64K C63K 179.6(8) . . . . ?
C52K C51K C56K C55K -5.4(11) . . . . ?
C52K C51K C56K C64K 175.4(8) . . . . ?
C52K C53K C54K C55K -1.9(12) . . . . ?
C53K C54K C55K C56K 0.7(12) . . . . ?
C53K C54K C55K C61K -174.7(8) . . . . ?
C54K C55K C56K C51K 2.9(11) . . . . ?
C54K C55K C56K C64K -177.9(8) . . . . ?
C54K C55K C61K C46K -4.5(11) . . . . ?
C54K C55K C61K C62K 176.7(8) . . . . ?
C55K C56K C64K C63K 0.5(13) . . . . ?
C55K C61K C62K C63K 1.8(13) . . . . ?
C56K C51K C52K C53K 4.4(12) . . . . ?
C56K C55K C61K C46K -180.0(7) . . . . ?
C56K C55K C61K C62K 1.2(12) . . . . ?
C61K C55K C56K C51K 178.5(7) . . . . ?
C61K C55K C56K C64K -2.4(11) . . . . ?
C61K C62K C63K C64K -3.7(13) . . . . ?
C62K C63K C64K C56K 2.5(14) . . . . ?
N11L C12L C13L C14L 0.8(15) . . . . ?
N11L C16L C25L N21L 4.2(11) . . . . ?
N11L C16L C25L C24L 178.4(8) . . . . ?
C12L N11L C16L C15L -1.3(13) . . . . ?
C12L N11L C16L C25L -177.3(8) . . . . ?
C12L C13L C14L C15L -0.3(15) . . . . ?
C13L C14L C15L C16L -1.0(13) . . . . ?
C14L C15L C16L N11L 1.9(12) . . . . ?
C14L C15L C16L C25L 177.4(8) . . . . ?
C15L C16L C25L N21L -171.7(7) . . . . ?
C15L C16L C25L C24L 2.5(14) . . . . ?
C16L N11L C12L C13L -0.1(13) . . . . ?
N21L N22L C23L C24L -0.7(9) . . . . ?
N21L N22L C26L C51L -90.6(8) . . . . ?
N22L N21L C25L C16L 173.2(6) . . . . ?
N22L N21L C25L C24L -2.1(8) . . . . ?
N22L C23L C24L C25L -0.5(9) . . . . ?
N22L C26L C51L C52L -2.9(11) . . . . ?
N22L C26L C51L C56L 177.1(7) . . . . ?
C23L N22L C26L C51L 84.5(10) . . . . ?
C23L C24L C25L C16L -173.0(8) . . . . ?
C23L C24L C25L N21L 1.6(9) . . . . ?
C25L N21L N22L C23L 1.7(8) . . . . ?
C25L N21L N22L C26L 177.5(7) . . . . ?
C26L N22L C23L C24L -176.2(7) . . . . ?
C26L C51L C52L C53L 176.7(7) . . . . ?
C26L C51L C56L C55L -179.2(6) . . . . ?
C26L C51L C56L C64L 3.6(11) . . . . ?
N31L C32L C33L C34L 0(2) . . . . ?
N31L C36L C45L N41L -4.5(11) . . . . ?
N31L C36L C45L C44L 178.0(8) . . . . ?
C32L N31L C36L C35L -2.4(13) . . . . ?
C32L N31L C36L C45L 177.4(8) . . . . ?
C32L C33L C34L C35L -3(2) . . . . ?
C33L C34L C35L C36L 2.2(17) . . . . ?
C34L C35L C36L N31L 0.3(14) . . . . ?
C34L C35L C36L C45L -179.5(9) . . . . ?
C35L C36L C45L N41L 175.4(8) . . . . ?
C35L C36L C45L C44L -2.2(14) . . . . ?
C36L N31L C32L C33L 2.0(15) . . . . ?
N41L N42L C43L C44L -0.8(9) . . . . ?
N41L N42L C46L C61L 87.2(8) . . . . ?
N42L N41L C45L C36L -176.8(6) . . . . ?
N42L N41L C45L C44L 1.2(8) . . . . ?
N42L C43L C44L C45L 1.4(9) . . . . ?
N42L C46L C61L C55L -170.3(6) . . . . ?
N42L C46L C61L C62L 8.9(10) . . . . ?
C43L N42L C46L C61L -97.0(8) . . . . ?
C43L C44L C45L C36L 176.0(8) . . . . ?
C43L C44L C45L N41L -1.7(9) . . . . ?
C45L N41L N42L C43L -0.3(8) . . . . ?
C45L N41L N42L C46L 176.0(6) . . . . ?
C46L N42L C43L C44L -176.9(6) . . . . ?
C46L C61L C62L C63L -177.7(7) . . . . ?
C51L C52L C53L C54L 4.2(13) . . . . ?
C51L C56L C64L C63L 177.8(7) . . . . ?
C52L C51L C56L C55L 0.8(11) . . . . ?
C52L C51L C56L C64L -176.4(8) . . . . ?
C52L C53L C54L C55L -2.3(12) . . . . ?
C53L C54L C55L C56L -0.2(11) . . . . ?
C53L C54L C55L C61L 176.4(7) . . . . ?
C54L C55L C56L C51L 1.0(10) . . . . ?
C54L C55L C56L C64L 178.3(7) . . . . ?
C54L C55L C61L C46L -0.2(10) . . . . ?
C54L C55L C61L C62L -179.4(7) . . . . ?
C55L C56L C64L C63L 0.6(11) . . . . ?
C55L C61L C62L C63L 1.5(11) . . . . ?
C56L C51L C52L C53L -3.3(12) . . . . ?
C56L C55L C61L C46L 176.4(6) . . . . ?
C56L C55L C61L C62L -2.8(10) . . . . ?
C61L C55L C56L C51L -175.6(6) . . . . ?
C61L C55L C56L C64L 1.7(10) . . . . ?
C61L C62L C63L C64L 0.9(11) . . . . ?
C62L C63L C64L C56L -2.0(12) . . . . ?
Br1M C12M C13M O14M -5.0(13) . . . . ?
Br1M C12M C13M C22M 180.0(7) . . . . ?
Br2M C16M C17M C18M -175.9(7) . . . . ?
Br2M C16M C17M O28M -0.9(16) . . . . ?
Br3M C18M C19M C20M -176.7(7) . . . . ?
C11M C12M C13M O14M 171.9(8) . . . . ?
C11M C12M C13M C22M -3.1(15) . . . . ?
C12M C11M C24M Br4M 173.6(7) . . . . ?
C12M C11M C24M C23M -6.1(14) . . . . ?
C12M C13M O14M C15M -175.2(9) . . . . ?
C12M C13M C22M C21M 172.1(9) . . . . ?
C12M C13M C22M C23M -2.8(14) . . . . ?
C13M O14M C15M C16M 174.4(9) . . . . ?
C13M O14M C15M C20M -0.7(13) . . . . ?
C13M C22M C23M C24M 4.2(13) . . . . ?
O14M C13M C22M C21M -3.0(13) . . . . ?
O14M C13M C22M C23M -177.8(8) . . . . ?
O14M C15M C16M Br2M 0.2(13) . . . . ?
O14M C15M C16M C17M 177.6(9) . . . . ?
O14M C15M C20M C19M 179.1(8) . . . . ?
O14M C15M C20M C21M 4.1(14) . . . . ?
C15M C16M C17M C18M 6.5(15) . . . . ?
C15M C16M C17M O28M -178.6(12) . . . . ?
C15M C20M C21M C22M -7.0(14) . . . . ?
C15M C20M C21M C31M 175.5(9) . . . . ?
C16M C15M C20M C19M 4.6(16) . . . . ?
C16M C15M C20M C21M -170.4(10) . . . . ?
C16M C17M C18M Br3M 174.4(7) . . . . ?
C16M C17M C18M C19M -3.3(15) . . . . ?
C17M C18M C19M C20M 1.0(17) . . . . ?
C18M C19M C20M C15M -1.2(15) . . . . ?
C18M C19M C20M C21M 173.4(10) . . . . ?
C19M C20M C21M C22M 178.6(9) . . . . ?
C19M C20M C21M C31M 1.2(14) . . . . ?
C20M C15M C16M Br2M 174.9(8) . . . . ?
C20M C15M C16M C17M -7.8(17) . . . . ?
C20M C21M C22M C13M 6.6(14) . . . . ?
C20M C21M C22M C23M -179.1(9) . . . . ?
C20M C21M C31M C32M -82.4(12) . . . . ?
C20M C21M C31M C36M 93.0(12) . . . . ?
C21M C22M C23M C24M -170.4(9) . . . . ?
C21M C31M C32M C33M 173.1(10) . . . . ?
C21M C31M C32M C37M -6.9(15) . . . . ?
C21M C31M C36M C35M -170.9(10) . . . . ?
C22M C13M O14M C15M 0.1(13) . . . . ?
C22M C21M C31M C32M 100.2(12) . . . . ?
C22M C21M C31M C36M -84.4(13) . . . . ?
C22M C23M C24M Br4M -179.2(7) . . . . ?
C22M C23M C24M C11M 0.4(15) . . . . ?
C24M C11M C12M Br1M -175.7(7) . . . . ?
C24M C11M C12M C13M 7.4(14) . . . . ?
O25M C11M C12M Br1M 1.7(13) . . . . ?
O25M C11M C12M C13M -175.3(9) . . . . ?
O25M C11M C24M Br4M -3.7(14) . . . . ?
O25M C11M C24M C23M 176.6(10) . . . . ?
O28M C17M C18M Br3M -0.9(15) . . . . ?
O28M C17M C18M C19M -178.7(11) . . . . ?
C31M C21M C22M C13M -176.2(9) . . . . ?
C31M C21M C22M C23M -1.9(14) . . . . ?
C31M C32M C33M C34M -0.2(16) . . . . ?
C31M C32M C37M O38M 157.3(10) . . . . ?
C31M C32M C37M O39M -22.6(14) . . . . ?
C32M C31M C36M C35M 4.6(16) . . . . ?
C32M C33M C34M C35M 0.4(16) . . . . ?
C33M C32M C37M O38M -22.7(15) . . . . ?
C33M C32M C37M O39M 157.3(10) . . . . ?
C33M C34M C35M C36M 2.0(16) . . . . ?
C34M C35M C36M C31M -4.6(18) . . . . ?
C36M C31M C32M C33M -2.3(15) . . . . ?
C36M C31M C32M C37M 177.7(9) . . . . ?
C37M C32M C33M C34M 179.8(9) . . . . ?
Br1N C12N C13N O14N 5.3(8) . . . . ?
Br1N C12N C13N C22N -175.6(5) . . . . ?
Br2N C16N C17N C18N 171.3(4) . . . . ?
Br2N C16N C17N O28N -6.6(8) . . . . ?
Br3N C18N C19N C20N 179.1(5) . . . . ?
C11N C12N C13N O14N -178.5(5) . . . . ?
C11N C12N C13N C22N 0.6(9) . . . . ?
C12N C11N C24N Br4N -179.6(4) . . . . ?
C12N C11N C24N C23N 0.2(9) . . . . ?
C12N C13N O14N C15N -175.2(5) . . . . ?
C12N C13N C22N C21N 177.7(6) . . . . ?
C12N C13N C22N C23N 0.7(9) . . . . ?
C13N O14N C15N C16N 177.0(5) . . . . ?
C13N O14N C15N C20N -4.1(8) . . . . ?
C13N C22N C23N C24N -1.6(9) . . . . ?
O14N C13N C22N C21N -3.2(9) . . . . ?
O14N C13N C22N C23N 179.8(5) . . . . ?
O14N C15N C16N Br2N 4.8(8) . . . . ?
O14N C15N C16N C17N -176.7(5) . . . . ?
O14N C15N C20N C19N -177.9(5) . . . . ?
O14N C15N C20N C21N 0.1(9) . . . . ?
C15N C16N C17N C18N -7.3(9) . . . . ?
C15N C16N C17N O28N 174.9(6) . . . . ?
C15N C20N C21N C22N 2.2(9) . . . . ?
C15N C20N C21N C31N 176.3(6) . . . . ?
C16N C15N C20N C19N 0.9(9) . . . . ?
C16N C15N C20N C21N 179.0(6) . . . . ?
C16N C17N C18N Br3N -174.3(4) . . . . ?
C16N C17N C18N C19N 5.5(9) . . . . ?
C17N C18N C19N C20N -0.6(10) . . . . ?
C18N C19N C20N C15N -2.8(9) . . . . ?
C18N C19N C20N C21N 179.2(6) . . . . ?
C19N C20N C21N C22N -179.8(6) . . . . ?
C19N C20N C21N C31N -5.8(10) . . . . ?
C20N C15N C16N Br2N -174.1(5) . . . . ?
C20N C15N C16N C17N 4.4(10) . . . . ?
C20N C21N C22N C13N -0.7(9) . . . . ?
C20N C21N C22N C23N 176.0(6) . . . . ?
C20N C21N C31N C32N 96.3(7) . . . . ?
C20N C21N C31N C36N -87.0(7) . . . . ?
C21N C22N C23N C24N -178.4(6) . . . . ?
C21N C31N C32N C33N 177.2(5) . . . . ?
C21N C31N C32N C37N -3.9(9) . . . . ?
C21N C31N C36N C35N -176.1(5) . . . . ?
C22N C13N O14N C15N 5.7(8) . . . . ?
C22N C21N C31N C32N -89.7(7) . . . . ?
C22N C21N C31N C36N 87.0(6) . . . . ?
C22N C23N C24N Br4N -179.1(4) . . . . ?
C22N C23N C24N C11N 1.2(9) . . . . ?
C24N C11N C12N Br1N 175.3(4) . . . . ?
C24N C11N C12N C13N -1.0(9) . . . . ?
O25N C11N C12N Br1N -4.8(8) . . . . ?
O25N C11N C12N C13N 178.9(6) . . . . ?
O25N C11N C24N Br4N 0.5(8) . . . . ?
O25N C11N C24N C23N -179.7(6) . . . . ?
O28N C17N C18N Br3N 3.5(9) . . . . ?
O28N C17N C18N C19N -176.7(6) . . . . ?
C31N C21N C22N C13N -175.0(6) . . . . ?
C31N C21N C22N C23N 1.7(9) . . . . ?
C31N C32N C33N C34N -1.2(9) . . . . ?
C31N C32N C37N O38N 170.4(5) . . . . ?
C31N C32N C37N O39N -10.4(9) . . . . ?
C32N C31N C36N C35N 0.8(8) . . . . ?
C32N C33N C34N C35N 0.1(9) . . . . ?
C33N C32N C37N O38N -10.8(8) . . . . ?
C33N C32N C37N O39N 168.4(6) . . . . ?
C33N C34N C35N C36N 1.3(9) . . . . ?
C34N C35N C36N C31N -1.8(8) . . . . ?
C36N C31N C32N C33N 0.7(8) . . . . ?
C36N C31N C32N C37N 179.5(5) . . . . ?
C37N C32N C33N C34N 180.0(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.1863 0.2566 3.7016 0.7661 -0.3650 -0.5290
14.1593 0.1097 -3.7374 -0.7536 0.3590 0.5507
-1.2505 -14.1421 3.1341 -0.3404 0.2094 -0.9167
1.2505 14.1421 -3.1341 0.3404 -0.2094 0.9167
-0.4663 2.6516 25.2606 0.5752 0.7494 0.3280
-0.1998 -0.8803 -26.3545 -0.5056 -0.8254 -0.2513
0.1998 0.8803 26.3545 0.5056 0.8254 0.2513
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.155 0.559 0.000 3958.9 982.3 '54 MeOH'
2 0.000 0.000 0.500 479.3 137.6 '8 MeOH'
3 0.000 0.500 0.500 144.6 10.3 '1 H2O'
4 0.276 0.609 0.284 18.5 3.6 '0.1 BF4'
5 0.347 -0.026 0.378 14.5 9.7 ?
6 0.460 0.753 0.525 9.9 0.0 '1 ?'
7 0.540 0.247 0.475 9.9 0.0 '1 ?'
8 0.653 0.026 0.622 14.5 9.7 ?
9 0.724 0.391 0.716 18.5 3.6 '0.1 BF4'
