#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:27:33 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715331.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_7715331
loop_
_publ_author_name
'Egger, Charlotte'
'Guénée, Laure'
'Deorukhkar, Neel'
'Piguet, Claude'
_publ_section_title
;
 Programming heterometallic 4f-4f' helicates under thermodynamic control:
 the circle is complete.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6050
_journal_page_last               6062
_journal_paper_doi               10.1039/d4dt00610k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C165 H150 La2 N36 O3 Zn, 8(C F3 O3 S), 7.25(C2 H3 N)'
_chemical_formula_sum            'C187.75 H171.75 F24 La2 N43.25 O27 S8 Zn'
_chemical_formula_weight         4521.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6438(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.68761(13)
_cell_length_b                   50.6972(3)
_cell_length_c                   30.80194(17)
_cell_measurement_reflns_used    112671
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.7390
_cell_measurement_theta_min      2.5880
_cell_volume                     41831.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -75.00   0.50    2.00    --  -57.32 -15.00-180.00   54
  2  ω    -97.00 -21.00   0.50    2.00    --  -57.32   0.00 -90.00  152
  3  ω    -79.00 -35.00   0.50    2.00    --  -57.32 125.00  90.00   88
  4  ω    -63.00 -37.00   0.50    2.00    --  -57.32   0.00-150.00   52
  5  ω    -66.00 -39.00   0.50    2.00    --  -57.32 -15.00-180.00   54
  6  ω     21.00  71.00   0.50    2.00    --   60.51 -94.00-150.00  100
  7  ω     30.00  67.00   0.50    2.00    --   60.51 -94.00 -30.00   74
  8  ω     46.00  71.00   0.50    2.00    --   60.51 -94.00  60.00   50
  9  ω     23.00  55.00   0.50    2.00    --   60.51 -94.00  30.00   64
 10  ω     59.00  85.00   0.50    2.00    --   75.05 -94.00   0.00   52
 11  ω     36.00  71.00   0.50    2.00    --   75.05 -94.00-120.00   70
 12  ω     61.00  92.00   0.50    2.00    --   77.03  15.00 -60.00   62
 13  ω     60.00  86.00   0.50    2.00    --   77.03-125.00-120.00   52
 14  ω     37.00  76.00   0.50    2.00    --   77.03-125.00 150.00   78
 15  ω     65.00 104.00   0.50    2.00    --   77.03-125.00 -60.00   78
 16  ω     59.00  85.00   0.50    2.00    --   77.03 -94.00  90.00   52
 17  ω     55.00 101.00   0.50    2.00    --   77.03-125.00   0.00   92
 18  ω     44.00  69.00   0.50    2.00    --   77.03 -94.00 -60.00   50
 19  ω     81.00 107.00   0.50    2.00    --   77.03-125.00-180.00   52
 20  ω     40.00  76.00   0.50    2.00    --   77.03 -94.00  30.00   72
 21  ω     36.00  63.00   0.50    2.00    --   77.03-125.00-180.00   54
 22  ω     83.00 108.00   0.50    2.00    --   77.03-125.00  90.00   50
 23  ω     44.00  96.00   0.50    2.00    --   77.03  15.00 -90.00  104
 24  ω     44.00  70.00   0.50    2.00    --   77.03-125.00  90.00   52
 25  ω     53.00 110.00   0.50    2.00    --   77.03  15.00  30.00  114
 26  ω     66.00 108.00   0.50    2.00    --   77.03-125.00-150.00   84
 27  ω     83.00 108.00   0.50    2.00    --   77.03-125.00 150.00   50
 28  ω     53.00  82.00   0.50    2.00    --   77.03 -94.00  60.00   58
 29  ω     39.00 112.00   0.50    2.00    --   77.03   0.00   0.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322297000
_diffrn_orient_matrix_UB_12      -0.0212590000
_diffrn_orient_matrix_UB_13      -0.0294711000
_diffrn_orient_matrix_UB_21      0.0101997000
_diffrn_orient_matrix_UB_22      -0.0189597000
_diffrn_orient_matrix_UB_23      0.0403972000
_diffrn_orient_matrix_UB_31      -0.0465301000
_diffrn_orient_matrix_UB_32      0.0105762000
_diffrn_orient_matrix_UB_33      0.0131152000
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            185218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.743
_diffrn_reflns_theta_min         2.592
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       prism
_exptl_crystal_F_000             18440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.779
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2715
_refine_ls_number_reflns         41060
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1411P)²+138.6754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36868
_reflns_number_total             41060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00610k2.cif
_cod_data_source_block           L4La2Zn
_cod_depositor_comments
'Adding full bibliography for 7715330--7715332.cif.'
_cod_database_code               7715331
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C185 H162 Cl F24 La2 N43 O26 S8 Zn'
_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   0.533
_shelx_estimated_absorpt_t_min   0.392
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4T-S4T
 1.77 with sigma of 0.02
 S9T-C9T
 1.82 with sigma of 0.02
 C9T-F19T
 1.32 with sigma of 0.02
 S9T-O25T
 1.41 with sigma of 0.02
 S9T-O27T
 1.41 with sigma of 0.02
 S9T-O26T
 1.41 with sigma of 0.02
 C9T-F9T
 1.32 with sigma of 0.02
 C9T-F26T
 1.32 with sigma of 0.02
 C6T-F6 = C6T-F4 = C6T-F5
 1.33 with sigma of 0.02
 C6T-S6T
 1.82 with sigma of 0.02
 S6T-O7 = S6T-O8 = S6T-O9
 1.44 with sigma of 0.02
 C7T-S7T
 1.82 with sigma of 0.02
 C7T-F20T = C7T-F21T = C7T-F22T
 1.33 with sigma of 0.02
 C10T-F28T = C10T-F30T = C10T-F29T
 1.33 with sigma of 0.02
 C10T-S10T
 1.82 with sigma of 0.02
 S10T-O28T = S10T-O29T = S10T-O30T
 1.44 with sigma of 0.02
 C59-C60
 1.5 with sigma of 0.02
 C63-C58
 1.5 with sigma of 0.02
 C60-N21
 1.14 with sigma of 0.02
 S3-O66 = S3-O68 = S3-O67
 1.4 with sigma of 0.02
 S3-C66
 1.81 with sigma of 0.02
 F68-C66 = F66-C66 = F67-C66
 1.34 with sigma of 0.02
 C69-C68
 1.5 with sigma of 0.02
 C6T-O8
 2.56 with sigma of 0.04
 C6T-O7
 2.58 with sigma of 0.04
 C6T-O9
 2.57 with sigma of 0.04
 C7T-O19T
 2.56 with sigma of 0.04
 C7T-O20T
 2.58 with sigma of 0.04
 C7T-O21T
 2.57 with sigma of 0.04
 C10T-O30T
 2.57 with sigma of 0.04
 C10T-O29T
 2.56 with sigma of 0.04
 C10T-O28T
 2.58 with sigma of 0.04
 C59-N21
 2.6 with sigma of 0.04
 N68-C68
 2.55 with sigma of 0.04
 S6T-F6 \\sim S6T-F4 \\sim S6T-F5
 with sigma of 0.04
 C6T-O7 \\sim C6T-O8 \\sim C6T-O9
 with sigma of 0.04
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 S6T-O7 \\sim S6T-O8 \\sim S6T-O9
 with sigma of 0.02
 F6-F4 \\sim F4-F5 \\sim F5-F6
 with sigma of 0.04
 C6T-F6 \\sim C6T-F4 \\sim C6T-F5
 with sigma of 0.02
 C7T-F20T \\sim C7T-F21T \\sim C7T-F22T
 with sigma of 0.02
 S10T-O28T \\sim S10T-O29T \\sim S10T-O30T
 with sigma of 0.02
 O28T-O29T \\sim O29T-O30T \\sim O28T-O30T
 with sigma of 0.04
 C10T-F28T \\sim C10T-F30T \\sim C10T-F29T
 with sigma of 0.02
 F28T-F30T \\sim F30T-F29T \\sim F29T-F28T
 with sigma of 0.04
 C10T-O28T \\sim C10T-O29T \\sim C10T-O30T
 with sigma of 0.04
 S10T-F28T \\sim S10T-F30T \\sim S10T-F29T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6T \\sim F6 \\sim F4 \\sim F5 \\sim S6T \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10T \\sim F28T \\sim F30T \\sim F29T \\sim S10T \\sim O28T \\sim O29T \\sim
O30T: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C9T) = Uanis(S9T)
Uanis(C7T) = Uanis(F22T)
Uanis(C7T) = Uanis(F21T)
Uanis(C7T) = Uanis(F20T)
Uiso(C63) = Uiso(C59)
Uiso(O27T) = Uiso(O25T)
Uiso(F29T) = Uiso(F28T) = Uiso(F30T)
Uiso(S3) = Uiso(C66)
Uiso(C59) = Uiso(N21)
Uiso(O25T) = Uiso(F26T)
Uiso(O68) = Uiso(O66) = Uiso(O67)
Uiso(F67) = Uiso(F66) = Uiso(F68)
4. Rigid body (RIGU) restrains
 C6T, F6, F4, F5, S6T, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10T, F28T, F30T, F29T, S10T, O28T, O29T, O30T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O24T(0.5) C13S(0.5) C14S(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 S7T(0.5) F20T(0.5) F21T(0.5) O19T(0.5) O20T(0.5) O21T(0.5) S9T(0.5) O26T(0.5)
 O27T(0.5) O25T(0.5) C9T(0.5) F9T(0.5) F26T(0.5) F19T(0.5) C56(0.5) N13(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) O2(0.5) F22T(0.5) C7T(0.5) N16(0.5)
 C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C61(0.5) C6T(0.5) F6(0.5) F4(0.5)
 F5(0.5) S6T(0.5) O7(0.5) O8(0.5) O9(0.5) N21(0.5) C60(0.5) C59(0.5) H59A(0.5)
 H59B(0.5) H59C(0.5) C58(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) S10T(0.25)
 O28T(0.25) O29T(0.25) O30T(0.25) C10T(0.25) F28T(0.25) F29T(0.25) F30T(0.25)
 N15(0.5) C64(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) S3(0.25) O66(0.25)
 O67(0.25) O68(0.25) C66(0.25) F66(0.25) F67(0.25) F68(0.25) C68(0.25)
 H68A(0.25) H68B(0.25) H68C(0.25) N68(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13B(H13C,H13D), C13C(H13E,H13F), C33(H33A,H33B), C33C(H33C,
 H33D), C33B(H33E,H33F), C47(H47A,H47B), C47C(H47C,H47D), C47B(H47E,H47F),
 C49B(H49A,H49B), C49C(H49C,H49D), C49(H49E,H49F)
6.b Me refined with everything fixed:
 C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C68(H68A,H68B,H68C)
6.c Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C1B(H1B), C1(H1), C3(H3), C3B(H3B), C3C(H3C), C4(H4), C4B(H4B),
 C4C(H4C), C8(H8), C8C(H8C), C8B(H8B), C9(H9), C9B(H9B), C9C(H9C), C11(H11),
 C11C(H11C), C11B(H11B), C15B(H15B), C15(H15), C15C(H15C), C19B(H19B), C19(H19),
  C19C(H19C), C20B(H20B), C20C(H20C), C20(H20), C22(H22), C22C(H22C),
 C22B(H22B), C23B(H23B), C23(H23), C23C(H23C), C24(H24), C24C(H24C), C24B(H24B),
  C28C(H28C), C28(H28), C28B(H28B), C30C(H30C), C30(H30), C30B(H30B),
 C31C(H31C), C31B(H31B), C31(H31), C35B(H35B), C35(H35), C35C(H35C), C39C(H39C),
  C39B(H39B), C39(H39), C40B(H40B), C40C(H40C), C40(H40), C42C(H42C), C42(H42),
 C42B(H42B), C43(H43), C43C(H43C), C43B(H43B), C44B(H44B), C44C(H44C), C44(H44)
6.d Idealised Me refined as rotating group:
 C48B(H48A,H48B,H48C), C48(H48D,H48E,H48F), C48C(H48G,H48H,H48I), C50(H50A,
 H50B,H50C), C50B(H50D,H50E,H50F), C50C(H50G,H50H,H50I), C51B(H51A,H51B,H51C),
 C51C(H51D,H51E,H51F), C51(H51G,H51H,H51I), C52B(H52A,H52B,H52C), C52(H52D,H52E,
 H52F), C52C(H52G,H52H,H52I), C53C(H53A,H53B,H53C), C53B(H53D,H53E,H53F),
 C53(H53G,H53H,H53I), C54C(H54A,H54B,H54C), C54(H54D,H54E,H54F), C54B(H54G,H54H,
 H54I), C55C(H55A,H55B,H55C), C55(H55D,H55E,H55F), C55B(H55G,H55H,H55I),
 C12S(H12A,H12B,H12C), C14S(H14A,H14B,H14C), C3S(H3SA,H3SB,H3SC), C6S(H6SA,H6SB,
 H6SC), C9S(H9SA,H9SB,H9SC), C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C65(H65A,
 H65B,H65C)
;
_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 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.760
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
La2 La 0.54668(2) 0.37915(2) 0.75617(2) 0.02908(7) Uani 1 1 d . . . . .
La1 La 0.47706(2) 0.22045(2) 0.82123(2) 0.03261(8) Uani 1 1 d . . . . .
Zn1 Zn 0.64052(2) 0.52971(2) 0.70737(2) 0.03422(13) Uani 1 1 d . . . . .
O1C O 0.40641(11) 0.19027(6) 0.79606(11) 0.0404(7) Uani 1 1 d . . . . .
O1B O 0.52642(12) 0.18077(6) 0.81375(12) 0.0459(8) Uani 1 1 d . . . . .
O1 O 0.47585(11) 0.19863(6) 0.89112(10) 0.0378(6) Uani 1 1 d . . . . .
N1B N 0.58895(13) 0.55999(7) 0.67157(12) 0.0354(7) Uani 1 1 d . . . . .
N1 N 0.70028(15) 0.53321(8) 0.67134(14) 0.0420(8) Uani 1 1 d . . . . .
N1C N 0.67475(14) 0.55637(7) 0.76353(13) 0.0397(8) Uani 1 1 d . . . . .
N2B N 0.59595(14) 0.50982(7) 0.65025(12) 0.0355(7) Uani 1 1 d . . . . .
N2C N 0.59269(14) 0.52650(7) 0.75230(13) 0.0369(8) Uani 1 1 d . . . . .
N2 N 0.69405(14) 0.50023(7) 0.73781(13) 0.0379(8) Uani 1 1 d . . . . .
N14 N 0.76397(16) 0.47821(9) 0.73851(17) 0.0524(11) Uani 1 1 d . . . . .
N3C N 0.57849(17) 0.53588(10) 0.81917(14) 0.0503(10) Uani 1 1 d . . . . .
N3B N 0.52578(15) 0.50822(8) 0.59538(13) 0.0404(8) Uani 1 1 d . . . . .
N4 N 0.52856(13) 0.42403(7) 0.79602(12) 0.0341(7) Uani 1 1 d . . . . .
N4C N 0.52187(12) 0.40496(7) 0.67890(12) 0.0330(7) Uani 1 1 d . . . . .
N4B N 0.63832(13) 0.39711(7) 0.76232(12) 0.0340(7) Uani 1 1 d . . . . .
N5C N 0.48244(14) 0.39840(7) 0.60645(12) 0.0374(8) Uani 1 1 d . . . . .
N5B N 0.71938(14) 0.38699(8) 0.78918(15) 0.0444(9) Uani 1 1 d . . . . .
N5 N 0.48114(15) 0.44132(8) 0.83808(14) 0.0429(9) Uani 1 1 d . . . . .
N6C N 0.57575(13) 0.35978(7) 0.68499(12) 0.0330(7) Uani 1 1 d . . . . .
N6B N 0.61256(13) 0.38211(7) 0.83773(12) 0.0334(7) Uani 1 1 d . . . . .
N6 N 0.45034(12) 0.39610(7) 0.74365(12) 0.0339(7) Uani 1 1 d . . . . .
N7C N 0.60127(13) 0.33510(7) 0.76590(12) 0.0342(7) Uani 1 1 d . . . . .
N7B N 0.51917(12) 0.36332(7) 0.82816(12) 0.0332(7) Uani 1 1 d . . . . .
N7 N 0.47085(13) 0.35031(7) 0.70540(12) 0.0347(7) Uani 1 1 d . . . . .
N8B N 0.51231(13) 0.38006(7) 0.89394(12) 0.0365(8) Uani 1 1 d . . . . .
N8C N 0.67340(14) 0.31991(8) 0.75545(14) 0.0417(8) Uani 1 1 d . . . . .
N8 N 0.40437(14) 0.35411(8) 0.64622(13) 0.0400(8) Uani 1 1 d . . . . .
N9 N 0.56187(13) 0.23948(7) 0.80562(13) 0.0349(7) Uani 1 1 d . . . . .
N9B N 0.42203(14) 0.24596(7) 0.74780(13) 0.0389(8) Uani 1 1 d . . . . .
N9C N 0.47137(13) 0.26164(7) 0.87420(13) 0.0375(8) Uani 1 1 d . . . . .
N10C N 0.43461(13) 0.28827(7) 0.91443(13) 0.0374(8) Uani 1 1 d . . . . .
N10 N 0.64415(13) 0.23545(8) 0.81498(14) 0.0407(8) Uani 1 1 d . . . . .
N10B N 0.38704(15) 0.25031(8) 0.67368(13) 0.0432(9) Uani 1 1 d . . . . .
N11 N 0.56186(13) 0.21889(7) 0.88681(12) 0.0327(7) Uani 1 1 d . . . . .
N11B N 0.47569(15) 0.20264(8) 0.73658(15) 0.0445(9) Uani 1 1 d . . . . .
N11C N 0.38827(13) 0.23333(7) 0.83889(13) 0.0367(8) Uani 1 1 d . . . . .
N12 N 0.49031(14) 0.20624(8) 0.96540(13) 0.0413(8) Uani 1 1 d . . . . .
N12C N 0.32706(14) 0.18988(9) 0.75378(14) 0.0460(9) Uani 1 1 d . . . . .
N12B N 0.58093(19) 0.16328(11) 0.7777(2) 0.0733(15) Uani 1 1 d . . . . .
C1C C 0.71632(17) 0.57034(9) 0.76678(17) 0.0417(10) Uani 1 1 d . . . . .
H1C H 0.728244 0.572454 0.740654 0.050 Uiso 1 1 calc R U . . .
C1B C 0.58908(17) 0.58525(9) 0.68332(16) 0.0390(9) Uani 1 1 d . . . . .
H1B H 0.617049 0.591764 0.705311 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6998(2) 0.54963(11) 0.63747(19) 0.0552(13) Uani 1 1 d . . . . .
H1 H 0.677732 0.564280 0.633198 0.066 Uiso 1 1 calc R U . . .
C2C C 0.74322(19) 0.58202(11) 0.8066(2) 0.0511(12) Uani 1 1 d . . . . .
C2B C 0.54981(19) 0.60285(9) 0.66479(17) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.7302(3) 0.54638(13) 0.6080(2) 0.0643(16) Uani 1 1 d . . . . .
C3 C 0.7606(2) 0.52453(12) 0.6138(2) 0.0601(14) Uani 1 1 d . . . . .
H3 H 0.781062 0.521396 0.593841 0.072 Uiso 1 1 calc R U . . .
C3B C 0.5090(2) 0.59271(10) 0.63434(18) 0.0501(12) Uani 1 1 d . . . . .
H3B H 0.481418 0.603831 0.621709 0.060 Uiso 1 1 calc R U . . .
C3C C 0.7264(2) 0.57743(14) 0.8443(2) 0.0667(17) Uani 1 1 d . . . . .
H3C H 0.744602 0.584148 0.872505 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7615(2) 0.50706(11) 0.64856(18) 0.0506(12) Uani 1 1 d . . . . .
H4 H 0.782120 0.491819 0.652427 0.061 Uiso 1 1 calc R U . . .
C4B C 0.50768(19) 0.56628(10) 0.62179(18) 0.0480(11) Uani 1 1 d . . . . .
H4B H 0.479346 0.559242 0.600870 0.058 Uiso 1 1 calc R U . . .
C4C C 0.6830(2) 0.56309(14) 0.8416(2) 0.0655(16) Uani 1 1 d . . . . .
H4C H 0.671420 0.560044 0.867689 0.079 Uiso 1 1 calc R U . . .
C5B C 0.54876(16) 0.55031(9) 0.64054(15) 0.0375(9) Uani 1 1 d . . . . .
C5C C 0.65687(19) 0.55326(10) 0.80035(16) 0.0446(10) Uani 1 1 d . . . . .
C5 C 0.73188(17) 0.51224(9) 0.67744(16) 0.0405(9) Uani 1 1 d . . . . .
C6B C 0.55513(16) 0.52274(9) 0.62872(15) 0.0357(9) Uani 1 1 d . . . . .
C6C C 0.61018(18) 0.53852(10) 0.79162(16) 0.0422(10) Uani 1 1 d . . . . .
C6 C 0.73013(17) 0.49631(9) 0.71706(16) 0.0409(10) Uani 1 1 d . . . . .
C7 C 0.74995(19) 0.47059(10) 0.77648(19) 0.0489(11) Uani 1 1 d . . . . .
C7C C 0.53734(18) 0.52196(10) 0.79513(16) 0.0432(10) Uani 1 1 d . . . . .
C7B C 0.55070(18) 0.48435(9) 0.59419(15) 0.0398(9) Uani 1 1 d . . . . .
C8 C 0.7723(2) 0.45397(12) 0.8112(2) 0.0636(15) Uani 1 1 d . . . . .
H8 H 0.801410 0.444159 0.810690 0.076 Uiso 1 1 calc R U . . .
C8C C 0.4928(2) 0.51454(11) 0.80554(18) 0.0516(12) Uani 1 1 d . . . . .
H8C H 0.487239 0.517997 0.834183 0.062 Uiso 1 1 calc R U . . .
C8B C 0.5394(2) 0.46271(10) 0.56575(17) 0.0470(11) Uani 1 1 d . . . . .
H8B H 0.508908 0.461537 0.543236 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7503(2) 0.45225(12) 0.8471(2) 0.0590(14) Uani 1 1 d . . . . .
H9 H 0.764984 0.441140 0.871699 0.071 Uiso 1 1 calc R U . . .
C9B C 0.5750(2) 0.44295(10) 0.57190(17) 0.0466(11) Uani 1 1 d . . . . .
H9B H 0.568781 0.428059 0.552567 0.056 Uiso 1 1 calc R U . . .
C9C C 0.45799(18) 0.50216(10) 0.77275(17) 0.0454(10) Uani 1 1 d . . . . .
H9C H 0.427738 0.496649 0.779175 0.054 Uiso 1 1 calc R U . . .
C10B C 0.61957(19) 0.44403(9) 0.60538(16) 0.0417(10) Uani 1 1 d . . . . .
C10 C 0.70739(19) 0.46643(10) 0.84771(18) 0.0480(11) Uani 1 1 d . . . . .
C10C C 0.46482(16) 0.49713(8) 0.72958(16) 0.0375(9) Uani 1 1 d . . . . .
C11 C 0.68503(17) 0.48259(9) 0.81203(16) 0.0411(10) Uani 1 1 d . . . . .
H11 H 0.655568 0.492121 0.812325 0.049 Uiso 1 1 calc R U . . .
C11C C 0.51002(16) 0.50371(8) 0.72019(15) 0.0364(9) Uani 1 1 d . . . . .
H11C H 0.515949 0.499712 0.691852 0.044 Uiso 1 1 calc R U . . .
C11B C 0.62950(18) 0.46537(8) 0.63492(15) 0.0381(9) Uani 1 1 d . . . . .
H11B H 0.659089 0.466031 0.658608 0.046 Uiso 1 1 calc R U . . .
C12B C 0.59458(17) 0.48562(9) 0.62846(14) 0.0367(9) Uani 1 1 d . . . . .
C12 C 0.70611(16) 0.48469(9) 0.77597(16) 0.0403(10) Uani 1 1 d . . . . .
C12C C 0.54646(16) 0.51635(9) 0.75354(15) 0.0368(9) Uani 1 1 d . . . . .
C13 C 0.6860(2) 0.46498(12) 0.88847(18) 0.0531(12) Uani 1 1 d . . . . .
H13A H 0.703594 0.450972 0.908803 0.064 Uiso 1 1 calc R U . . .
H13B H 0.692272 0.481935 0.904876 0.064 Uiso 1 1 calc R U . . .
C13B C 0.6581(2) 0.42215(9) 0.61005(18) 0.0472(11) Uani 1 1 d . . . . .
H13C H 0.686476 0.428583 0.598783 0.057 Uiso 1 1 calc R U . . .
H13D H 0.642967 0.407009 0.591178 0.057 Uiso 1 1 calc R U . . .
C13C C 0.42276(16) 0.48567(9) 0.69318(17) 0.0406(10) Uani 1 1 d . . . . .
H13E H 0.396152 0.479559 0.707046 0.049 Uiso 1 1 calc R U . . .
H13F H 0.408506 0.499873 0.671708 0.049 Uiso 1 1 calc R U . . .
C14 C 0.63028(19) 0.45931(10) 0.87658(16) 0.0447(10) Uani 1 1 d . . . . .
C14C C 0.43742(15) 0.46310(8) 0.66755(15) 0.0357(9) Uani 1 1 d . . . . .
C14B C 0.67770(19) 0.41284(9) 0.65827(17) 0.0435(10) Uani 1 1 d . . . . .
C15B C 0.64487(17) 0.41037(8) 0.68538(16) 0.0376(9) Uani 1 1 d . . . . .
H15B H 0.610656 0.414891 0.674366 0.045 Uiso 1 1 calc R U . . .
C15 C 0.60947(17) 0.44400(9) 0.83999(16) 0.0388(9) Uani 1 1 d . . . . .
H15 H 0.629296 0.437203 0.821509 0.047 Uiso 1 1 calc R U . . .
C15C C 0.47548(15) 0.44600(8) 0.68928(15) 0.0341(8) Uani 1 1 d . . . . .
H15C H 0.493187 0.448794 0.719633 0.041 Uiso 1 1 calc R U . . .
C16 C 0.55844(17) 0.43864(8) 0.83053(15) 0.0364(9) Uani 1 1 d . . . . .
C16B C 0.66292(16) 0.40118(8) 0.72887(16) 0.0363(9) Uani 1 1 d . . . . .
C16C C 0.48651(15) 0.42477(8) 0.66490(14) 0.0331(8) Uani 1 1 d . . . . .
C17B C 0.67344(15) 0.38909(8) 0.79793(16) 0.0359(9) Uani 1 1 d . . . . .
C17C C 0.51861(16) 0.39023(8) 0.64227(15) 0.0351(9) Uani 1 1 d . . . . .
C17 C 0.48254(16) 0.42664(9) 0.80160(15) 0.0360(9) Uani 1 1 d . . . . .
C18B C 0.71351(17) 0.39491(9) 0.74499(18) 0.0433(10) Uani 1 1 d . . . . .
C18C C 0.46142(16) 0.42078(9) 0.62021(15) 0.0366(9) Uani 1 1 d . . . . .
C18 C 0.52963(18) 0.44964(10) 0.85722(16) 0.0430(10) Uani 1 1 d . . . . .
C19B C 0.7475(2) 0.39745(12) 0.7186(2) 0.0568(14) Uani 1 1 d . . . . .
H19B H 0.781862 0.393278 0.729808 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5497(2) 0.46542(12) 0.89419(18) 0.0546(13) Uani 1 1 d . . . . .
H19 H 0.529781 0.472744 0.912206 0.066 Uiso 1 1 calc R U . . .
C19C C 0.42310(18) 0.43773(10) 0.59771(16) 0.0436(10) Uani 1 1 d . . . . .
H19C H 0.405662 0.434987 0.567270 0.052 Uiso 1 1 calc R U . . .
C20B C 0.7287(2) 0.40627(11) 0.6755(2) 0.0549(13) Uani 1 1 d . . . . .
H20B H 0.750662 0.408050 0.656520 0.066 Uiso 1 1 calc R U . . .
C20C C 0.41220(17) 0.45876(9) 0.62257(16) 0.0422(10) Uani 1 1 d . . . . .
H20C H 0.386569 0.470700 0.608501 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6005(2) 0.46976(12) 0.90301(18) 0.0555(13) Uani 1 1 d . . . . .
H20 H 0.615970 0.480315 0.928169 0.067 Uiso 1 1 calc R U . . .
C21B C 0.66171(15) 0.38533(9) 0.84149(16) 0.0359(9) Uani 1 1 d . . . . .
C21 C 0.43933(16) 0.41613(9) 0.76788(15) 0.0366(9) Uani 1 1 d . . . . .
C21C C 0.55387(16) 0.36842(9) 0.64340(15) 0.0355(9) Uani 1 1 d . . . . .
C22 C 0.39204(17) 0.42779(10) 0.75859(17) 0.0444(10) Uani 1 1 d . . . . .
H22 H 0.385523 0.442289 0.775815 0.053 Uiso 1 1 calc R U . . .
C22C C 0.56689(18) 0.35884(10) 0.60529(16) 0.0428(10) Uani 1 1 d . . . . .
H22C H 0.551601 0.365552 0.576269 0.051 Uiso 1 1 calc R U . . .
C22B C 0.69629(16) 0.38734(10) 0.88300(17) 0.0427(10) Uani 1 1 d . . . . .
H22B H 0.730786 0.389743 0.884881 0.051 Uiso 1 1 calc R U . . .
C23B C 0.67911(17) 0.38576(10) 0.92149(16) 0.0436(10) Uani 1 1 d . . . . .
H23B H 0.701996 0.386810 0.950190 0.052 Uiso 1 1 calc R U . . .
C23 C 0.35510(17) 0.41772(11) 0.72376(18) 0.0496(12) Uani 1 1 d . . . . .
H23 H 0.322660 0.425289 0.716573 0.059 Uiso 1 1 calc R U . . .
C23C C 0.60315(19) 0.33907(10) 0.61138(17) 0.0474(11) Uani 1 1 d . . . . .
H23C H 0.612433 0.331937 0.586138 0.057 Uiso 1 1 calc R U . . .
C24 C 0.36555(17) 0.39653(11) 0.69936(17) 0.0465(11) Uani 1 1 d . . . . .
H24 H 0.340249 0.388913 0.676001 0.056 Uiso 1 1 calc R U . . .
C24C C 0.62547(19) 0.32989(10) 0.65367(17) 0.0460(11) Uani 1 1 d . . . . .
H24C H 0.650010 0.316380 0.658103 0.055 Uiso 1 1 calc R U . . .
C24B C 0.62900(16) 0.38267(9) 0.91814(16) 0.0391(9) Uani 1 1 d . . . . .
H24B H 0.616659 0.381738 0.944210 0.047 Uiso 1 1 calc R U . . .
C25B C 0.59675(15) 0.38092(8) 0.87533(15) 0.0328(8) Uani 1 1 d . . . . .
C25C C 0.61094(16) 0.34108(9) 0.69026(16) 0.0375(9) Uani 1 1 d . . . . .
C25 C 0.41391(16) 0.38663(9) 0.70979(15) 0.0379(9) Uani 1 1 d . . . . .
C26B C 0.54244(15) 0.37546(8) 0.86630(15) 0.0342(9) Uani 1 1 d . . . . .
C26C C 0.62935(15) 0.33238(8) 0.73695(16) 0.0364(9) Uani 1 1 d . . . . .
C26 C 0.42932(15) 0.36400(9) 0.68664(15) 0.0361(9) Uani 1 1 d . . . . .
C27C C 0.62781(15) 0.32345(8) 0.80491(15) 0.0359(9) Uani 1 1 d . . . . .
C27B C 0.47093(15) 0.35903(8) 0.83233(14) 0.0328(8) Uani 1 1 d . . . . .
C27 C 0.47163(16) 0.32978(9) 0.67572(14) 0.0353(9) Uani 1 1 d . . . . .
C28C C 0.61542(16) 0.32009(8) 0.84589(15) 0.0359(9) Uani 1 1 d . . . . .
H28C H 0.584065 0.325887 0.849571 0.043 Uiso 1 1 calc R U . . .
C28 C 0.50535(16) 0.30920(9) 0.67892(15) 0.0370(9) Uani 1 1 d . . . . .
H28 H 0.533020 0.307565 0.704306 0.044 Uiso 1 1 calc R U . . .
C28B C 0.43167(15) 0.34567(8) 0.80330(15) 0.0344(9) Uani 1 1 d . . . . .
H28B H 0.435272 0.338395 0.775868 0.041 Uiso 1 1 calc R U . . .
C29B C 0.38720(15) 0.34342(9) 0.81597(15) 0.0363(9) Uani 1 1 d . . . . .
C29 C 0.49763(17) 0.29094(9) 0.64393(15) 0.0395(9) Uani 1 1 d . . . . .
C29C C 0.64969(16) 0.30818(9) 0.88088(16) 0.0390(9) Uani 1 1 d . . . . .
C30C C 0.69579(18) 0.29913(11) 0.87458(19) 0.0504(12) Uani 1 1 d . . . . .
H30C H 0.718943 0.290997 0.898994 0.060 Uiso 1 1 calc R U . . .
C30 C 0.45582(19) 0.29379(10) 0.60631(16) 0.0447(10) Uani 1 1 d . . . . .
H30 H 0.451058 0.281233 0.582715 0.054 Uiso 1 1 calc R U . . .
C30B C 0.38271(16) 0.35454(10) 0.85675(16) 0.0416(10) Uani 1 1 d . . . . .
H30B H 0.351730 0.352922 0.864496 0.050 Uiso 1 1 calc R U . . .
C31C C 0.70822(18) 0.30173(11) 0.83406(19) 0.0516(12) Uani 1 1 d . . . . .
H31C H 0.739156 0.295391 0.830215 0.062 Uiso 1 1 calc R U . . .
C31B C 0.42142(17) 0.36770(10) 0.88601(16) 0.0420(10) Uani 1 1 d . . . . .
H31B H 0.417891 0.375037 0.913425 0.050 Uiso 1 1 calc R U . . .
C31 C 0.42207(18) 0.31407(11) 0.60287(16) 0.0459(11) Uani 1 1 d . . . . .
H31 H 0.394258 0.315739 0.577615 0.055 Uiso 1 1 calc R U . . .
C32 C 0.43065(16) 0.33210(9) 0.63834(15) 0.0389(9) Uani 1 1 d . . . . .
C32C C 0.67382(16) 0.31395(9) 0.79922(16) 0.0407(10) Uani 1 1 d . . . . .
C32B C 0.46606(15) 0.36955(9) 0.87273(15) 0.0366(9) Uani 1 1 d . . . . .
C33 C 0.5331(2) 0.26835(10) 0.64429(16) 0.0451(10) Uani 1 1 d . . . . .
H33A H 0.555328 0.273079 0.624909 0.054 Uiso 1 1 calc R U . . .
H33B H 0.513361 0.252773 0.630739 0.054 Uiso 1 1 calc R U . . .
C33C C 0.63844(16) 0.30572(9) 0.92657(16) 0.0419(10) Uani 1 1 d . . . . .
H33C H 0.656453 0.290207 0.942300 0.050 Uiso 1 1 calc R U . . .
H33D H 0.651404 0.321555 0.944584 0.050 Uiso 1 1 calc R U . . .
C33B C 0.34281(16) 0.32925(9) 0.78675(18) 0.0437(11) Uani 1 1 d . . . . .
H33E H 0.319776 0.342577 0.769251 0.052 Uiso 1 1 calc R U . . .
H33F H 0.324929 0.320115 0.806457 0.052 Uiso 1 1 calc R U . . .
C34B C 0.35478(15) 0.30902(9) 0.75401(16) 0.0390(10) Uani 1 1 d . . . . .
C34C C 0.58348(16) 0.30284(9) 0.92429(15) 0.0381(9) Uani 1 1 d . . . . .
C34 C 0.56510(18) 0.26057(9) 0.68992(16) 0.0409(10) Uani 1 1 d . . . . .
C35B C 0.38560(16) 0.28798(9) 0.77074(16) 0.0383(9) Uani 1 1 d . . . . .
H35B H 0.400250 0.286234 0.802008 0.046 Uiso 1 1 calc R U . . .
C35 C 0.54316(16) 0.25500(8) 0.72504(15) 0.0363(9) Uani 1 1 d . . . . .
H35 H 0.508154 0.256766 0.721066 0.044 Uiso 1 1 calc R U . . .
C35C C 0.55628(16) 0.28322(8) 0.89692(16) 0.0369(9) Uani 1 1 d . . . . .
H35C H 0.571531 0.272162 0.879321 0.044 Uiso 1 1 calc R U . . .
C36B C 0.39456(15) 0.26938(9) 0.74036(16) 0.0382(9) Uani 1 1 d . . . . .
C36 C 0.57364(16) 0.24682(8) 0.76593(16) 0.0361(9) Uani 1 1 d . . . . .
C36C C 0.50581(16) 0.28036(8) 0.89622(15) 0.0355(9) Uani 1 1 d . . . . .
C37B C 0.41615(17) 0.23519(10) 0.70694(16) 0.0421(10) Uani 1 1 d . . . . .
C37C C 0.42990(16) 0.26715(9) 0.88710(15) 0.0374(9) Uani 1 1 d . . . . .
C37 C 0.60483(15) 0.23275(8) 0.83381(15) 0.0337(8) Uani 1 1 d . . . . .
C38C C 0.48340(16) 0.29697(9) 0.92142(15) 0.0366(9) Uani 1 1 d . . . . .
C38 C 0.62509(17) 0.24451(10) 0.77178(17) 0.0427(10) Uani 1 1 d . . . . .
C38B C 0.37254(17) 0.27217(9) 0.69433(17) 0.0419(10) Uani 1 1 d . . . . .
C39C C 0.50970(18) 0.31723(10) 0.94805(16) 0.0438(10) Uani 1 1 d . . . . .
H39C H 0.494086 0.328737 0.964707 0.053 Uiso 1 1 calc R U . . .
C39B C 0.34229(18) 0.29336(10) 0.67703(18) 0.0467(11) Uani 1 1 d . . . . .
H39B H 0.328088 0.295303 0.645723 0.056 Uiso 1 1 calc R U . . .
C39 C 0.6476(2) 0.25020(12) 0.73686(19) 0.0535(13) Uani 1 1 d . . . . .
H39 H 0.682597 0.248549 0.740871 0.064 Uiso 1 1 calc R U . . .
C40B C 0.33380(16) 0.31160(9) 0.70776(17) 0.0434(11) Uani 1 1 d . . . . .
H40B H 0.313049 0.326361 0.697126 0.052 Uiso 1 1 calc R U . . .
C40C C 0.55974(18) 0.31962(10) 0.94882(16) 0.0424(10) Uani 1 1 d . . . . .
H40C H 0.578796 0.333129 0.966639 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6172(2) 0.25821(11) 0.69682(18) 0.0507(12) Uani 1 1 d . . . . .
H40 H 0.631685 0.262330 0.672804 0.061 Uiso 1 1 calc R U . . .
C41B C 0.43837(19) 0.20949(11) 0.70122(18) 0.0464(11) Uani 1 1 d . . . . .
C41C C 0.38536(16) 0.24992(9) 0.87251(15) 0.0378(9) Uani 1 1 d . . . . .
C41 C 0.60755(16) 0.22359(8) 0.87964(16) 0.0354(9) Uani 1 1 d . . . . .
C42C C 0.34579(18) 0.24919(11) 0.89285(18) 0.0471(11) Uani 1 1 d . . . . .
H42C H 0.344433 0.261056 0.916377 0.057 Uiso 1 1 calc R U . . .
C42 C 0.65099(17) 0.21988(10) 0.91309(17) 0.0457(11) Uani 1 1 d . . . . .
H42 H 0.682469 0.224583 0.908322 0.055 Uiso 1 1 calc R U . . .
C42B C 0.4198(2) 0.19230(12) 0.6650(2) 0.0568(13) Uani 1 1 d . . . . .
H42B H 0.392845 0.197500 0.640758 0.068 Uiso 1 1 calc R U . . .
C43 C 0.64772(18) 0.20923(12) 0.95348(18) 0.0510(12) Uani 1 1 d . . . . .
H43 H 0.677180 0.206068 0.976539 0.061 Uiso 1 1 calc R U . . .
C43C C 0.30842(19) 0.23067(11) 0.8778(2) 0.0525(12) Uani 1 1 d . . . . .
H43C H 0.281466 0.229440 0.891641 0.063 Uiso 1 1 calc R U . . .
C43B C 0.4415(3) 0.16752(13) 0.6654(2) 0.0672(16) Uani 1 1 d . . . . .
H43B H 0.429281 0.155496 0.641505 0.081 Uiso 1 1 calc R U . . .
C44B C 0.4809(2) 0.16057(13) 0.7006(2) 0.0644(15) Uani 1 1 d . . . . .
H44B H 0.496351 0.143793 0.701369 0.077 Uiso 1 1 calc R U . . .
C44C C 0.31031(18) 0.21400(11) 0.84279(18) 0.0471(11) Uani 1 1 d . . . . .
H44C H 0.284808 0.201330 0.832051 0.057 Uiso 1 1 calc R U . . .
C44 C 0.60132(17) 0.20313(10) 0.96037(16) 0.0439(10) Uani 1 1 d . . . . .
H44 H 0.598535 0.194963 0.987394 0.053 Uiso 1 1 calc R U . . .
C45B C 0.4977(2) 0.17898(11) 0.7355(2) 0.0528(12) Uani 1 1 d . . . . .
C45C C 0.35072(16) 0.21629(9) 0.82360(16) 0.0396(10) Uani 1 1 d . . . . .
C45 C 0.55932(15) 0.20928(8) 0.92683(15) 0.0352(9) Uani 1 1 d . . . . .
C46C C 0.36164(16) 0.19780(9) 0.78918(16) 0.0400(10) Uani 1 1 d . . . . .
C46 C 0.50541(15) 0.20423(9) 0.92810(15) 0.0363(9) Uani 1 1 d . . . . .
C46B C 0.5374(2) 0.17419(10) 0.7783(2) 0.0534(13) Uani 1 1 d . . . . .
C47 C 0.43782(18) 0.19932(11) 0.96350(18) 0.0469(11) Uani 1 1 d . . . . .
H47A H 0.417488 0.200500 0.932110 0.056 Uiso 1 1 calc R U . . .
H47B H 0.424188 0.212033 0.981726 0.056 Uiso 1 1 calc R U . . .
C47C C 0.3399(2) 0.17067(12) 0.72258(19) 0.0547(13) Uani 1 1 d . . . . .
H47C H 0.376652 0.168927 0.729257 0.066 Uiso 1 1 calc R U . . .
H47D H 0.327901 0.177323 0.691497 0.066 Uiso 1 1 calc R U . . .
C47B C 0.6158(3) 0.15739(14) 0.8220(3) 0.082(2) Uani 1 1 d . . . . .
H47E H 0.650075 0.162481 0.821267 0.099 Uiso 1 1 calc R U . . .
H47F H 0.606262 0.168050 0.845459 0.099 Uiso 1 1 calc R U . . .
C48B C 0.6151(4) 0.12956(17) 0.8335(3) 0.111(3) Uani 1 1 d . . . . .
H48A H 0.621686 0.118869 0.809088 0.166 Uiso 1 1 calc R U . . .
H48B H 0.582271 0.124960 0.837864 0.166 Uiso 1 1 calc R U . . .
H48C H 0.640851 0.126105 0.861189 0.166 Uiso 1 1 calc R U . . .
C48 C 0.4345(2) 0.17158(12) 0.9811(2) 0.0583(14) Uani 1 1 d . . . . .
H48D H 0.444995 0.158856 0.961371 0.087 Uiso 1 1 calc R U . . .
H48E H 0.399945 0.167883 0.981851 0.087 Uiso 1 1 calc R U . . .
H48F H 0.456311 0.170099 1.011483 0.087 Uiso 1 1 calc R U . . .
C48C C 0.3171(3) 0.14372(13) 0.7259(2) 0.0710(17) Uani 1 1 d . . . . .
H48G H 0.327472 0.131439 0.705421 0.107 Uiso 1 1 calc R U . . .
H48H H 0.280629 0.145179 0.717760 0.107 Uiso 1 1 calc R U . . .
H48I H 0.328522 0.137153 0.756749 0.107 Uiso 1 1 calc R U . . .
C49B C 0.5980(3) 0.15774(17) 0.7365(3) 0.091(2) Uani 1 1 d . . . . .
H49A H 0.606579 0.138838 0.735344 0.109 Uiso 1 1 calc R U . . .
H49B H 0.571246 0.162024 0.709440 0.109 Uiso 1 1 calc R U . . .
C49C C 0.27674(17) 0.20219(12) 0.73839(19) 0.0523(12) Uani 1 1 d . . . . .
H49C H 0.262764 0.205073 0.764588 0.063 Uiso 1 1 calc R U . . .
H49D H 0.254220 0.189979 0.717605 0.063 Uiso 1 1 calc R U . . .
C49 C 0.51838(18) 0.21794(10) 1.00821(17) 0.0457(11) Uani 1 1 d . . . . .
H49E H 0.554400 0.214341 1.012353 0.055 Uiso 1 1 calc R U . . .
H49F H 0.507783 0.209416 1.033214 0.055 Uiso 1 1 calc R U . . .
C50 C 0.5106(3) 0.24726(12) 1.0101(2) 0.0694(17) Uani 1 1 d . . . . .
H50A H 0.526222 0.256104 0.988873 0.104 Uiso 1 1 calc R U . . .
H50B H 0.525668 0.253662 1.040545 0.104 Uiso 1 1 calc R U . . .
H50C H 0.474713 0.251114 1.002171 0.104 Uiso 1 1 calc R U . . .
C50B C 0.6422(5) 0.1741(3) 0.7381(7) 0.208(10) Uani 1 1 d . . . . .
H50D H 0.634672 0.186737 0.713214 0.313 Uiso 1 1 calc R U . . .
H50E H 0.670057 0.162840 0.735583 0.313 Uiso 1 1 calc R U . . .
H50F H 0.651214 0.183722 0.766650 0.313 Uiso 1 1 calc R U . . .
C50C C 0.2786(2) 0.22795(13) 0.7152(2) 0.0632(15) Uani 1 1 d . . . . .
H50G H 0.292878 0.225233 0.689456 0.095 Uiso 1 1 calc R U . . .
H50H H 0.299405 0.240419 0.736133 0.095 Uiso 1 1 calc R U . . .
H50I H 0.244744 0.235074 0.704682 0.095 Uiso 1 1 calc R U . . .
C51B C 0.5536(2) 0.63147(11) 0.6789(2) 0.0607(14) Uani 1 1 d . . . . .
H51A H 0.586964 0.638137 0.679534 0.091 Uiso 1 1 calc R U . . .
H51B H 0.547684 0.633045 0.708846 0.091 Uiso 1 1 calc R U . . .
H51C H 0.528496 0.641787 0.657433 0.091 Uiso 1 1 calc R U . . .
C51C C 0.7893(2) 0.59833(12) 0.8077(2) 0.0604(15) Uani 1 1 d . . . . .
H51D H 0.789029 0.614207 0.825747 0.091 Uiso 1 1 calc R U . . .
H51E H 0.789461 0.603420 0.777018 0.091 Uiso 1 1 calc R U . . .
H51F H 0.819196 0.587905 0.820903 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7291(4) 0.56643(17) 0.5714(3) 0.102(3) Uani 1 1 d . . . . .
H51G H 0.760565 0.565599 0.562319 0.153 Uiso 1 1 calc R U . . .
H51H H 0.724967 0.584133 0.582695 0.153 Uiso 1 1 calc R U . . .
H51I H 0.701229 0.562537 0.545524 0.153 Uiso 1 1 calc R U . . .
C52B C 0.4781(2) 0.51520(12) 0.5636(2) 0.0594(14) Uani 1 1 d . . . . .
H52A H 0.454112 0.520864 0.580323 0.089 Uiso 1 1 calc R U . . .
H52B H 0.464838 0.499785 0.545228 0.089 Uiso 1 1 calc R U . . .
H52C H 0.483549 0.529587 0.544142 0.089 Uiso 1 1 calc R U . . .
C52 C 0.8122(3) 0.47071(17) 0.7296(3) 0.091(3) Uani 1 1 d . . . . .
H52D H 0.806237 0.458375 0.704258 0.136 Uiso 1 1 calc R U . . .
H52E H 0.833409 0.462261 0.756259 0.136 Uiso 1 1 calc R U . . .
H52F H 0.828908 0.486523 0.722230 0.136 Uiso 1 1 calc R U . . .
C52C C 0.5812(3) 0.54821(18) 0.8629(2) 0.079(2) Uani 1 1 d . . . . .
H52G H 0.604141 0.538145 0.886577 0.118 Uiso 1 1 calc R U . . .
H52H H 0.547921 0.548338 0.868580 0.118 Uiso 1 1 calc R U . . .
H52I H 0.593339 0.566357 0.862793 0.118 Uiso 1 1 calc R U . . .
C53C C 0.4644(2) 0.38615(12) 0.56216(17) 0.0514(12) Uani 1 1 d . . . . .
H53A H 0.484353 0.392416 0.542143 0.077 Uiso 1 1 calc R U . . .
H53B H 0.429286 0.390913 0.549623 0.077 Uiso 1 1 calc R U . . .
H53C H 0.467328 0.366933 0.565124 0.077 Uiso 1 1 calc R U . . .
C53B C 0.76555(19) 0.37625(14) 0.8172(2) 0.0639(17) Uani 1 1 d . . . . .
H53D H 0.784466 0.390350 0.835776 0.096 Uiso 1 1 calc R U . . .
H53E H 0.785529 0.368758 0.798129 0.096 Uiso 1 1 calc R U . . .
H53F H 0.757753 0.362429 0.836619 0.096 Uiso 1 1 calc R U . . .
C53 C 0.4390(2) 0.44614(13) 0.85843(19) 0.0563(13) Uani 1 1 d . . . . .
H53G H 0.422562 0.462747 0.846914 0.084 Uiso 1 1 calc R U . . .
H53H H 0.451534 0.447261 0.891112 0.084 Uiso 1 1 calc R U . . .
H53I H 0.415014 0.431616 0.850757 0.084 Uiso 1 1 calc R U . . .
C54C C 0.71549(19) 0.31548(13) 0.7352(2) 0.0567(14) Uani 1 1 d . . . . .
H54A H 0.710856 0.298675 0.718922 0.085 Uiso 1 1 calc R U . . .
H54B H 0.746732 0.314974 0.758796 0.085 Uiso 1 1 calc R U . . .
H54C H 0.716917 0.329863 0.714252 0.085 Uiso 1 1 calc R U . . .
C54 C 0.3604(2) 0.36448(12) 0.61317(18) 0.0559(13) Uani 1 1 d . . . . .
H54D H 0.360534 0.358119 0.583171 0.084 Uiso 1 1 calc R U . . .
H54E H 0.361331 0.383808 0.613537 0.084 Uiso 1 1 calc R U . . .
H54F H 0.329917 0.358429 0.620824 0.084 Uiso 1 1 calc R U . . .
C54B C 0.52283(18) 0.39440(11) 0.93667(16) 0.0467(11) Uani 1 1 d . . . . .
H54G H 0.538348 0.382421 0.961204 0.070 Uiso 1 1 calc R U . . .
H54H H 0.491581 0.401294 0.941621 0.070 Uiso 1 1 calc R U . . .
H54I H 0.545583 0.409077 0.935738 0.070 Uiso 1 1 calc R U . . .
C55C C 0.39742(19) 0.30124(11) 0.93360(19) 0.0482(11) Uani 1 1 d . . . . .
H55A H 0.365343 0.301913 0.911063 0.072 Uiso 1 1 calc R U . . .
H55B H 0.408486 0.319212 0.942796 0.072 Uiso 1 1 calc R U . . .
H55C H 0.393579 0.291260 0.959775 0.072 Uiso 1 1 calc R U . . .
C55 C 0.69761(18) 0.22931(13) 0.8335(2) 0.0568(14) Uani 1 1 d . . . . .
H55D H 0.711435 0.240930 0.859083 0.085 Uiso 1 1 calc R U . . .
H55E H 0.715655 0.232042 0.810323 0.085 Uiso 1 1 calc R U . . .
H55F H 0.701185 0.210893 0.843494 0.085 Uiso 1 1 calc R U . . .
C55B C 0.3729(2) 0.24591(11) 0.62516(17) 0.0537(12) Uani 1 1 d . . . . .
H55G H 0.344728 0.233618 0.617510 0.081 Uiso 1 1 calc R U . . .
H55H H 0.401326 0.238449 0.615766 0.081 Uiso 1 1 calc R U . . .
H55I H 0.363260 0.262726 0.609706 0.081 Uiso 1 1 calc R U . . .
S4T S 0.22099(5) 0.37018(4) 0.65970(5) 0.0676(4) Uani 1 1 d D . . . .
F10T F 0.1512(4) 0.34035(17) 0.6172(4) 0.252(7) Uani 1 1 d . . . . .
F11T F 0.1764(4) 0.36673(15) 0.5770(2) 0.204(5) Uani 1 1 d . . . . .
F12T F 0.2252(5) 0.33372(14) 0.6063(3) 0.220(6) Uani 1 1 d . . . . .
O10T O 0.2591(2) 0.3829(2) 0.6429(3) 0.161(4) Uani 1 1 d . . . . .
O11T O 0.1857(3) 0.38895(13) 0.6666(3) 0.126(3) Uani 1 1 d . . . . .
O12T O 0.2331(2) 0.34848(13) 0.69173(18) 0.1021(19) Uani 1 1 d . . . . .
C4T C 0.1878(5) 0.3524(3) 0.6114(4) 0.124(4) Uiso 1 1 d D . . . .
S1T S 0.55580(5) 0.36544(2) 0.47573(4) 0.0489(3) Uani 1 1 d . . . . .
F1T F 0.63975(17) 0.38996(11) 0.50958(18) 0.1076(17) Uani 1 1 d . . . . .
F2T F 0.60936(18) 0.39619(9) 0.43908(18) 0.0970(14) Uani 1 1 d . . . . .
F3T F 0.64446(15) 0.35880(10) 0.46296(17) 0.0931(14) Uani 1 1 d . . . . .
O1T O 0.53181(17) 0.38839(9) 0.48820(17) 0.0683(11) Uani 1 1 d . . . . .
O2T O 0.5684(2) 0.34547(9) 0.50974(14) 0.0731(13) Uani 1 1 d . . . . .
O3T O 0.53513(16) 0.35525(8) 0.43154(13) 0.0575(9) Uani 1 1 d . . . . .
C1T C 0.6153(3) 0.37850(14) 0.4711(2) 0.0670(16) Uani 1 1 d . . . . .
S5T S 0.25415(6) 0.31350(6) 0.89963(6) 0.0897(7) Uani 1 1 d . . . . .
F13T F 0.2343(4) 0.3485(2) 0.9546(3) 0.198(4) Uani 1 1 d . . . . .
F14T F 0.3041(4) 0.3528(3) 0.9345(3) 0.274(8) Uani 1 1 d . . . . .
F15T F 0.2301(6) 0.36148(15) 0.8895(4) 0.232(6) Uani 1 1 d . . . . .
O13T O 0.27672(19) 0.31632(17) 0.86339(17) 0.115(3) Uani 1 1 d . . . . .
O14T O 0.20368(18) 0.30660(12) 0.8883(2) 0.0920(17) Uani 1 1 d . . . . .
O15T O 0.2838(3) 0.3002(3) 0.9379(3) 0.216(7) Uani 1 1 d . . . . .
C5T C 0.2562(6) 0.3442(5) 0.9192(5) 0.193(9) Uani 1 1 d . . . . .
S2T S 0.68351(5) 0.27569(3) 0.58602(4) 0.0496(3) Uani 1 1 d . . . . .
F4T F 0.61975(14) 0.23740(9) 0.58503(17) 0.0907(13) Uani 1 1 d . . . . .
F5T F 0.69437(16) 0.22455(8) 0.58731(19) 0.0977(15) Uani 1 1 d . . . . .
F6T F 0.64710(16) 0.23962(8) 0.52553(16) 0.0855(12) Uani 1 1 d . . . . .
O4T O 0.69405(13) 0.27528(9) 0.63438(13) 0.0578(10) Uani 1 1 d . . . . .
O5T O 0.72680(15) 0.27775(9) 0.56847(13) 0.0623(11) Uani 1 1 d . . . . .
O6T O 0.64268(16) 0.29249(9) 0.56422(14) 0.0668(11) Uani 1 1 d . . . . .
C2T C 0.6600(2) 0.24277(13) 0.5700(3) 0.0679(17) Uani 1 1 d . . . . .
S8T S 0.84873(10) 0.37542(6) 0.94027(9) 0.1125(9) Uani 1 1 d . . . . .
F2 F 0.7980(4) 0.3498(2) 0.9839(3) 0.190(3) Uiso 1 1 d . . . . .
F23T F 0.7826(3) 0.33945(13) 0.9107(3) 0.209(5) Uani 1 1 d . . . . .
F24T F 0.8471(4) 0.32511(13) 0.9579(3) 0.181(4) Uani 1 1 d . . . . .
O22T O 0.8192(3) 0.39569(16) 0.9176(3) 0.164(4) Uani 1 1 d . . . . .
O23T O 0.8877(2) 0.37885(18) 0.9777(2) 0.130(3) Uani 1 1 d . . . . .
O24T O 0.8689(5) 0.3650(2) 0.8980(4) 0.096(3) Uiso 0.5 1 d . . P . .
C8T C 0.8177(5) 0.3456(3) 0.9463(5) 0.131(4) Uiso 1 1 d . . . . .
S3T S 0.85115(6) 0.45696(4) 0.60575(6) 0.0765(5) Uani 1 1 d . . . . .
F7T F 0.75708(15) 0.45142(10) 0.5679(2) 0.119(2) Uani 1 1 d . . . . .
F8T F 0.80746(19) 0.43934(10) 0.52646(15) 0.0953(14) Uani 1 1 d . . . . .
F1 F 0.7973(2) 0.41561(9) 0.5785(2) 0.1087(17) Uani 1 1 d . . . . .
O7T O 0.8373(4) 0.4550(2) 0.6467(2) 0.163(4) Uani 1 1 d . . . . .
O8T O 0.8438(3) 0.48405(13) 0.5912(4) 0.147(3) Uani 1 1 d . . . . .
O9T O 0.8940(2) 0.44549(19) 0.6001(3) 0.157(4) Uani 1 1 d . . . . .
C3T C 0.8000(2) 0.44074(13) 0.5681(2) 0.0626(15) Uani 1 1 d . . . . .
N10S N 0.4265(4) 0.4597(2) 0.4739(4) 0.143(4) Uiso 1 1 d . . . . .
C11S C 0.4231(4) 0.4355(2) 0.4607(4) 0.104(3) Uiso 1 1 d . . . . .
C12S C 0.4123(3) 0.40735(18) 0.4433(3) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.395706 0.407773 0.411222 0.126 Uiso 1 1 calc R U . . .
H12B H 0.390545 0.398660 0.459590 0.126 Uiso 1 1 calc R U . . .
H12C H 0.443722 0.397553 0.448069 0.126 Uiso 1 1 calc R U . . .
C13S C 0.3823(6) 0.4845(3) 0.4744(5) 0.077(4) Uiso 0.5 1 d . . P . .
C14S C 0.3466(4) 0.50778(19) 0.4764(3) 0.0413(19) Uiso 0.5 1 d . . P . .
H14A H 0.330069 0.513464 0.445859 0.062 Uiso 0.5 1 calc R U P . .
H14B H 0.365725 0.522513 0.492897 0.062 Uiso 0.5 1 calc R U P . .
H14C H 0.321387 0.502063 0.491742 0.062 Uiso 0.5 1 calc R U P . .
S7T S 0.4568(3) 0.12222(17) 0.5413(4) 0.174(4) Uani 0.5 1 d D . P A 1
F20T F 0.3795(8) 0.1473(5) 0.5469(8) 0.216(5) Uani 0.5 1 d D . P A 1
F21T F 0.3801(8) 0.1097(5) 0.5810(8) 0.216(5) Uani 0.5 1 d D . P A 1
O19T O 0.4486(6) 0.1389(3) 0.5020(4) 0.116(5) Uani 0.5 1 d D . P A 1
O20T O 0.4726(12) 0.0945(4) 0.5485(8) 0.262(17) Uani 0.5 1 d D . P A 1
O21T O 0.4784(9) 0.1313(6) 0.5910(8) 0.232(13) Uani 0.5 1 d D . P A 1
N1S N 0.3202(2) 0.47198(13) 0.7862(2) 0.0797(17) Uani 1 1 d . . . . .
C2S C 0.3140(2) 0.47650(15) 0.8211(3) 0.077(2) Uani 1 1 d . . . . .
C3S C 0.3069(3) 0.48157(19) 0.8653(3) 0.092(2) Uani 1 1 d . . . . .
H3SA H 0.276303 0.491838 0.862514 0.139 Uiso 1 1 calc R U . . .
H3SB H 0.335493 0.491531 0.882981 0.139 Uiso 1 1 calc R U . . .
H3SC H 0.304163 0.464785 0.880230 0.139 Uiso 1 1 calc R U . . .
N4S N 0.5114(5) 0.5937(2) 0.7719(4) 0.157(5) Uani 1 1 d . . . . .
C5S C 0.4810(5) 0.58200(16) 0.7485(4) 0.102(3) Uani 1 1 d . . . . .
C6S C 0.4424(3) 0.56779(14) 0.7185(3) 0.089(2) Uani 1 1 d . . . . .
H6SA H 0.435816 0.575723 0.688588 0.134 Uiso 1 1 calc R U . . .
H6SB H 0.412028 0.568434 0.729307 0.134 Uiso 1 1 calc R U . . .
H6SC H 0.452725 0.549388 0.717015 0.134 Uiso 1 1 calc R U . . .
N7S N 0.7557(2) 0.33809(12) 0.6469(2) 0.0713(14) Uani 1 1 d . . . . .
C8S C 0.7440(3) 0.34231(14) 0.6109(3) 0.0722(17) Uani 1 1 d . . . . .
C9S C 0.7303(5) 0.3470(2) 0.5618(4) 0.133(4) Uani 1 1 d . . . . .
H9SA H 0.754001 0.337871 0.548198 0.199 Uiso 1 1 calc R U . . .
H9SB H 0.731326 0.366000 0.555969 0.199 Uiso 1 1 calc R U . . .
H9SC H 0.696543 0.340339 0.548773 0.199 Uiso 1 1 calc R U . . .
S9T S 0.2149(2) 0.29996(14) 0.4799(2) 0.1012(14) Uani 0.5 1 d D . P B -1
O26T O 0.2148(11) 0.2775(5) 0.5066(9) 0.28(2) Uani 0.5 1 d D . P B -1
O27T O 0.2282(12) 0.3203(5) 0.4505(8) 0.206(6) Uiso 0.5 1 d D . P B -1
O25T O 0.1963(12) 0.3186(6) 0.5078(9) 0.206(6) Uiso 0.5 1 d D . P B -1
C9T C 0.2811(8) 0.2998(4) 0.5164(7) 0.1012(14) Uani 0.5 1 d D . P B -1
F9T F 0.3053(5) 0.3234(2) 0.5269(7) 0.147(6) Uani 0.5 1 d D . P B -1
F26T F 0.3176(9) 0.2897(5) 0.4979(9) 0.206(6) Uiso 0.5 1 d D . P B -1
F19T F 0.2768(3) 0.2878(3) 0.5549(3) 0.110(4) Uani 0.5 1 d D . P B -1
C56 C 0.3772(7) 0.4330(4) 0.9506(6) 0.088(4) Uiso 0.5 1 d . . P . .
N13 N 0.3583(7) 0.4252(4) 0.9185(6) 0.116(5) Uiso 0.5 1 d . . P . .
C57 C 0.4018(10) 0.4489(5) 0.9777(9) 0.139(8) Uiso 0.5 1 d . . P . .
H57A H 0.433301 0.452611 0.969782 0.209 Uiso 0.5 1 calc R U P . .
H57B H 0.408936 0.441389 1.007940 0.209 Uiso 0.5 1 calc R U P . .
H57C H 0.382851 0.465279 0.976742 0.209 Uiso 0.5 1 calc R U P . .
O2 O 0.8351(4) 0.4014(2) 0.9571(4) 0.087(3) Uiso 0.5 1 d . . P . .
F22T F 0.3579(8) 0.1106(4) 0.5053(8) 0.216(5) Uani 0.5 1 d D . P A 1
C7T C 0.3899(7) 0.1209(5) 0.5433(8) 0.216(5) Uani 0.5 1 d D . P A 1
N16 N 0.3343(4) 0.3948(2) 0.5186(4) 0.063(2) Uiso 0.5 1 d . . P C -1
C62 C 0.2461(11) 0.3814(4) 0.4870(8) 0.125(8) Uiso 0.5 1 d . . P C -1
H62A H 0.241611 0.377496 0.455040 0.188 Uiso 0.5 1 calc R U P C -1
H62B H 0.225158 0.396508 0.490229 0.188 Uiso 0.5 1 calc R U P C -1
H62C H 0.236582 0.366043 0.502115 0.188 Uiso 0.5 1 calc R U P C -1
C61 C 0.2949(6) 0.3874(3) 0.5057(5) 0.071(3) Uiso 0.5 1 d . . P C -1
C6T C 0.4241(7) 0.5372(3) 0.9605(7) 0.235(9) Uani 0.5 1 d D U P . .
F6 F 0.4632(10) 0.5434(5) 0.9951(7) 0.297(10) Uani 0.5 1 d D U P . .
F4 F 0.3934(11) 0.5215(4) 0.9757(10) 0.371(16) Uani 0.5 1 d D U P . .
F5 F 0.4022(9) 0.5599(3) 0.9440(10) 0.296(12) Uani 0.5 1 d D U P . .
S6T S 0.4479(3) 0.51903(12) 0.9188(3) 0.163(4) Uani 0.5 1 d D U P . .
O7 O 0.4882(5) 0.5341(3) 0.9137(4) 0.124(5) Uani 0.5 1 d D U P . .
O8 O 0.4602(10) 0.4938(3) 0.9379(8) 0.250(11) Uani 0.5 1 d D U P . .
O9 O 0.4106(6) 0.5170(4) 0.8780(6) 0.219(9) Uani 0.5 1 d D U P . .
N21 N 0.3867(10) 0.1979(8) 0.5447(13) 0.255(12) Uiso 0.5 1 d D . P D 2
C60 C 0.3434(8) 0.2004(4) 0.5324(7) 0.095(5) Uiso 0.5 1 d D . P D 2
C59 C 0.3029(15) 0.2215(9) 0.521(2) 0.255(12) Uiso 0.5 1 d D . P D 2
H59A H 0.294393 0.224764 0.488341 0.382 Uiso 0.5 1 calc . U P E 2
H59B H 0.315212 0.237823 0.536771 0.382 Uiso 0.5 1 calc . U P F 2
H59C H 0.273206 0.215424 0.529608 0.382 Uiso 0.5 1 calc . U P G 2
N5S N 0.3804(4) 0.2482(2) 0.5168(3) 0.124(3) Uiso 1 1 d . . . H -1
C58 C 0.3394(8) 0.2396(4) 0.5129(7) 0.097(5) Uiso 0.5 1 d D . P H -1
C63 C 0.2831(11) 0.2380(11) 0.509(2) 0.255(12) Uiso 0.5 1 d D . P H -1
H63A H 0.265268 0.233600 0.478458 0.382 Uiso 0.5 1 calc . U P I -1
H63B H 0.271209 0.255005 0.517643 0.382 Uiso 0.5 1 calc . U P J -1
H63C H 0.276803 0.224266 0.529687 0.382 Uiso 0.5 1 calc . U P K -1
S10T S 0.5512(3) 0.19908(14) 0.6361(2) 0.0680(15) Uiso 0.25 1 d D U P L 2
O28T O 0.5958(10) 0.1880(14) 0.628(2) 0.39(4) Uiso 0.25 1 d D U P L 2
O29T O 0.548(3) 0.2271(3) 0.632(2) 0.52(6) Uiso 0.25 1 d D U P L 2
O30T O 0.537(2) 0.1889(15) 0.6742(10) 0.46(5) Uiso 0.25 1 d D U P L 2
C10T C 0.5032(6) 0.1873(4) 0.5890(6) 0.129(14) Uiso 0.25 1 d D U P L 2
F28T F 0.5388(7) 0.1812(4) 0.5677(6) 0.093(3) Uiso 0.25 1 d D U P L 2
F29T F 0.4881(7) 0.1677(3) 0.6136(6) 0.093(3) Uiso 0.25 1 d D U P L 2
F30T F 0.4636(6) 0.2014(4) 0.5654(6) 0.093(3) Uiso 0.25 1 d D U P L 2
N15 N 0.6324(4) 0.0914(2) 0.7159(4) 0.059(2) Uiso 0.5 1 d . . P . .
C64 C 0.6100(6) 0.0894(3) 0.6881(5) 0.070(3) Uiso 0.5 1 d . . P . .
C65 C 0.5753(15) 0.0831(8) 0.6418(13) 0.213(16) Uiso 0.5 1 d . . P . .
H65A H 0.567441 0.099448 0.624393 0.320 Uiso 0.5 1 calc R U P . .
H65B H 0.544365 0.075181 0.645630 0.320 Uiso 0.5 1 calc R U P . .
H65C H 0.591946 0.070767 0.625877 0.320 Uiso 0.5 1 calc R U P . .
S3 S 0.7409(4) 0.5312(2) 0.9662(4) 0.108(3) Uiso 0.25 1 d D . P M -1
O66 O 0.7508(11) 0.5584(4) 0.9573(9) 0.098(5) Uiso 0.25 1 d D . P M -1
O67 O 0.6911(8) 0.5278(6) 0.9491(10) 0.098(5) Uiso 0.25 1 d D . P M -1
O68 O 0.7723(10) 0.5073(4) 0.9726(9) 0.098(5) Uiso 0.25 1 d D . P M -1
C66 C 0.7508(10) 0.5326(6) 1.0271(8) 0.108(3) Uiso 0.25 1 d D . P M -1
F66 F 0.7226(10) 0.5512(5) 1.0417(8) 0.111(4) Uiso 0.25 1 d D . P M -1
F67 F 0.7987(9) 0.5363(5) 1.0492(10) 0.111(4) Uiso 0.25 1 d D . P M -1
F68 F 0.7318(9) 0.5134(5) 1.0469(8) 0.111(4) Uiso 0.25 1 d D . P M -1
C69 C 0.750000 0.4336(4) 1.000000 0.142(6) Uiso 1 2 d DS . P . .
C68 C 0.7957(12) 0.4457(9) 0.9888(16) 0.102(13) Uiso 0.25 1 d D . P N -1
H68A H 0.785177 0.456879 0.962104 0.154 Uiso 0.25 1 calc . U P O -1
H68B H 0.817463 0.431609 0.982899 0.154 Uiso 0.25 1 calc . U P P -1
H68C H 0.814035 0.456399 1.014147 0.154 Uiso 0.25 1 calc . U P Q -1
N68 N 0.7153(14) 0.4350(9) 1.0136(14) 0.117(12) Uiso 0.25 1 d D . P N -1
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
-2 -4 -5 0.0582
2 1 1 0.0800
3 5 5 0.0840
0 1 0 0.0978
1 0 -1 0.0972
-1 0 1 0.0972
0 -2 1 0.1031
0 2 -1 0.0941
-3 5 1 0.1149
3 -5 -1 0.1149
-1 -5 1 0.0863
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
N4 La2 N6C 143.57(10) . . ?
N4 La2 N6B 71.93(11) . . ?
N4 La2 N6 60.74(11) . . ?
N4 La2 N7 120.86(11) . . ?
N4C La2 N4 87.49(11) . . ?
N4C La2 N4B 85.46(11) . . ?
N4C La2 N6C 60.91(10) . . ?
N4C La2 N6B 140.00(10) . . ?
N4C La2 N6 72.31(10) . . ?
N4C La2 N7C 121.65(11) . . ?
N4C La2 N7 76.16(10) . . ?
N4B La2 N4 87.84(11) . . ?
N4B La2 N6C 73.00(11) . . ?
N4B La2 N6B 60.53(11) . . ?
N4B La2 N6 141.44(11) . . ?
N4B La2 N7C 77.03(10) . . ?
N4B La2 N7 144.43(11) . . ?
N6C La2 N6B 120.21(11) . . ?
N6C La2 N6 118.64(11) . . ?
N6C La2 N7 71.46(11) . . ?
N6B La2 N6 121.14(11) . . ?
N7C La2 N4 145.18(11) . . ?
N7C La2 N6C 60.75(11) . . ?
N7C La2 N6B 73.33(11) . . ?
N7C La2 N6 141.50(11) . . ?
N7C La2 N7 87.00(11) . . ?
N7B La2 N4 75.39(11) . . ?
N7B La2 N4C 146.99(10) . . ?
N7B La2 N4B 121.09(11) . . ?
N7B La2 N6C 141.04(11) . . ?
N7B La2 N6B 60.57(10) . . ?
N7B La2 N6 74.71(10) . . ?
N7B La2 N7C 85.81(11) . . ?
N7B La2 N7 88.56(11) . . ?
N7 La2 N6B 143.83(10) . . ?
N7 La2 N6 60.13(11) . . ?
O1C La1 O1B 83.02(11) . . ?
O1C La1 N9 146.11(11) . . ?
O1C La1 N9B 78.39(11) . . ?
O1C La1 N9C 120.95(11) . . ?
O1C La1 N11 134.15(10) . . ?
O1C La1 N11B 71.12(11) . . ?
O1C La1 N11C 61.63(11) . . ?
O1B La1 N9 75.38(11) . . ?
O1B La1 N9B 121.11(12) . . ?
O1B La1 N9C 144.00(11) . . ?
O1B La1 N11 69.36(11) . . ?
O1B La1 N11B 61.36(12) . . ?
O1B La1 N11C 139.44(11) . . ?
O1 La1 O1C 78.88(10) . . ?
O1 La1 O1B 81.02(11) . . ?
O1 La1 N9 122.00(10) . . ?
O1 La1 N9B 145.60(10) . . ?
O1 La1 N9C 78.41(11) . . ?
O1 La1 N11 61.63(10) . . ?
O1 La1 N11B 133.71(12) . . ?
O1 La1 N11C 73.57(10) . . ?
N9 La1 N9B 90.66(11) . . ?
N9 La1 N11B 75.64(11) . . ?
N9 La1 N11C 145.14(11) . . ?
N9B La1 N11B 59.75(12) . . ?
N9B La1 N11C 73.00(11) . . ?
N9C La1 N9 91.01(11) . . ?
N9C La1 N9B 91.65(11) . . ?
N9C La1 N11 74.90(11) . . ?
N9C La1 N11B 147.60(12) . . ?
N9C La1 N11C 59.82(11) . . ?
N11 La1 N9 60.55(11) . . ?
N11 La1 N9B 147.27(10) . . ?
N11 La1 N11B 120.25(11) . . ?
N11 La1 N11C 121.20(11) . . ?
N11C La1 N11B 118.06(12) . . ?
N1B Zn1 N1 99.52(14) . . ?
N1B Zn1 N1C 93.52(14) . . ?
N1C Zn1 N1 96.66(15) . . ?
N2B Zn1 N1B 75.44(14) . . ?
N2B Zn1 N1 88.54(15) . . ?
N2B Zn1 N1C 168.48(14) . . ?
N2B Zn1 N2C 99.98(14) . . ?
N2B Zn1 N2 102.89(14) . . ?
N2C Zn1 N1B 87.01(14) . . ?
N2C Zn1 N1 170.39(15) . . ?
N2C Zn1 N1C 75.79(14) . . ?
N2 Zn1 N1B 175.13(14) . . ?
N2 Zn1 N1 75.78(14) . . ?
N2 Zn1 N1C 88.38(14) . . ?
N2 Zn1 N2C 97.80(14) . . ?
C46C O1C La1 122.4(3) . . ?
C46B O1B La1 124.1(3) . . ?
C46 O1 La1 123.3(3) . . ?
C1B N1B Zn1 125.5(3) . . ?
C1B N1B C5B 118.9(4) . . ?
C5B N1B Zn1 114.4(3) . . ?
C1 N1 Zn1 125.5(4) . . ?
C1 N1 C5 118.4(4) . . ?
C5 N1 Zn1 113.8(3) . . ?
C1C N1C Zn1 125.1(3) . . ?
C1C N1C C5C 119.3(4) . . ?
C5C N1C Zn1 114.1(3) . . ?
C6B N2B Zn1 114.9(3) . . ?
C6B N2B C12B 106.1(4) . . ?
C12B N2B Zn1 138.9(3) . . ?
C6C N2C Zn1 114.1(3) . . ?
C6C N2C C12C 105.7(4) . . ?
C12C N2C Zn1 140.1(3) . . ?
C6 N2 Zn1 114.4(3) . . ?
C6 N2 C12 105.9(4) . . ?
C12 N2 Zn1 139.4(3) . . ?
C6 N14 C7 107.1(4) . . ?
C6 N14 C52 128.8(5) . . ?
C7 N14 C52 123.2(5) . . ?
C6C N3C C7C 106.7(4) . . ?
C6C N3C C52C 129.3(5) . . ?
C7C N3C C52C 123.5(4) . . ?
C6B N3B C7B 106.5(4) . . ?
C6B N3B C52B 129.6(4) . . ?
C7B N3B C52B 123.7(4) . . ?
C16 N4 La2 131.1(3) . . ?
C17 N4 La2 115.9(3) . . ?
C17 N4 C16 104.6(4) . . ?
C16C N4C La2 129.5(3) . . ?
C17C N4C La2 115.4(3) . . ?
C17C N4C C16C 104.4(3) . . ?
C16B N4B La2 129.6(3) . . ?
C17B N4B La2 116.0(3) . . ?
C17B N4B C16B 105.3(3) . . ?
C17C N5C C18C 106.4(4) . . ?
C17C N5C C53C 129.5(4) . . ?
C18C N5C C53C 124.0(4) . . ?
C17B N5B C18B 106.6(4) . . ?
C17B N5B C53B 129.2(4) . . ?
C18B N5B C53B 123.9(4) . . ?
C17 N5 C18 106.9(4) . . ?
C17 N5 C53 129.3(4) . . ?
C18 N5 C53 123.5(4) . . ?
C21C N6C La2 120.0(3) . . ?
C25C N6C La2 121.0(3) . . ?
C25C N6C C21C 119.0(4) . . ?
C21B N6B La2 121.0(3) . . ?
C25B N6B La2 120.6(3) . . ?
C25B N6B C21B 118.4(4) . . ?
C21 N6 La2 120.7(3) . . ?
C21 N6 C25 118.1(4) . . ?
C25 N6 La2 120.8(3) . . ?
C26C N7C La2 114.9(3) . . ?
C26C N7C C27C 105.5(4) . . ?
C27C N7C La2 128.3(3) . . ?
C26B N7B La2 114.8(3) . . ?
C26B N7B C27B 104.5(4) . . ?
C27B N7B La2 127.7(3) . . ?
C26 N7 La2 115.1(3) . . ?
C26 N7 C27 105.0(4) . . ?
C27 N7 La2 130.2(3) . . ?
C26B N8B C32B 106.2(4) . . ?
C26B N8B C54B 129.4(4) . . ?
C32B N8B C54B 124.3(4) . . ?
C26C N8C C32C 107.2(4) . . ?
C26C N8C C54C 127.8(4) . . ?
C32C N8C C54C 124.7(4) . . ?
C26 N8 C32 106.8(4) . . ?
C26 N8 C54 129.9(4) . . ?
C32 N8 C54 123.1(4) . . ?
C36 N9 La1 131.4(3) . . ?
C37 N9 La1 117.9(3) . . ?
C37 N9 C36 105.8(3) . . ?
C36B N9B La1 135.2(3) . . ?
C37B N9B La1 119.8(3) . . ?
C37B N9B C36B 105.0(4) . . ?
C36C N9C La1 133.5(3) . . ?
C37C N9C La1 122.1(3) . . ?
C37C N9C C36C 104.3(4) . . ?
C37C N10C C38C 106.7(4) . . ?
C37C N10C C55C 129.9(4) . . ?
C38C N10C C55C 123.4(4) . . ?
C37 N10 C38 107.0(4) . . ?
C37 N10 C55 130.0(4) . . ?
C38 N10 C55 123.0(4) . . ?
C37B N10B C38B 106.8(4) . . ?
C37B N10B C55B 129.4(5) . . ?
C38B N10B C55B 123.8(4) . . ?
C41 N11 La1 123.1(3) . . ?
C45 N11 La1 117.5(3) . . ?
C45 N11 C41 118.6(4) . . ?
C41B N11B La1 120.5(3) . . ?
C41B N11B C45B 118.0(5) . . ?
C45B N11B La1 114.7(3) . . ?
C41C N11C La1 122.2(3) . . ?
C45C N11C La1 115.7(3) . . ?
C45C N11C C41C 118.6(4) . . ?
C46 N12 C47 118.0(4) . . ?
C46 N12 C49 126.6(4) . . ?
C49 N12 C47 114.9(4) . . ?
C46C N12C C47C 119.7(4) . . ?
C46C N12C C49C 124.1(5) . . ?
C47C N12C C49C 115.4(4) . . ?
C46B N12B C47B 116.7(6) . . ?
C46B N12B C49B 125.1(6) . . ?
C49B N12B C47B 118.1(6) . . ?
N1C C1C H1C 118.3 . . ?
N1C C1C C2C 123.3(5) . . ?
C2C C1C H1C 118.3 . . ?
N1B C1B H1B 118.3 . . ?
N1B C1B C2B 123.4(4) . . ?
C2B C1B H1B 118.3 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(5) . . ?
C2 C1 H1 118.4 . . ?
C1C C2C C51C 120.6(5) . . ?
C3C C2C C1C 116.8(5) . . ?
C3C C2C C51C 122.6(5) . . ?
C1B C2B C51B 120.1(5) . . ?
C3B C2B C1B 117.2(4) . . ?
C3B C2B C51B 122.8(5) . . ?
C1 C2 C51 120.3(6) . . ?
C3 C2 C1 117.3(5) . . ?
C3 C2 C51 122.3(6) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C2B C3B C4B 120.6(5) . . ?
C4B C3B H3B 119.7 . . ?
C2C C3C H3C 119.6 . . ?
C2C C3C C4C 120.7(5) . . ?
C4C C3C H3C 119.6 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3B C4B H4B 120.6 . . ?
C3B C4B C5B 118.8(5) . . ?
C5B C4B H4B 120.6 . . ?
C3C C4C H4C 120.4 . . ?
C5C C4C C3C 119.1(5) . . ?
C5C C4C H4C 120.4 . . ?
N1B C5B C4B 121.1(4) . . ?
N1B C5B C6B 112.9(4) . . ?
C4B C5B C6B 125.9(4) . . ?
N1C C5C C4C 120.5(5) . . ?
N1C C5C C6C 113.5(4) . . ?
C4C C5C C6C 125.9(5) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 112.8(4) . . ?
C4 C5 C6 125.4(4) . . ?
N2B C6B N3B 112.5(4) . . ?
N2B C6B C5B 119.1(4) . . ?
N3B C6B C5B 128.3(4) . . ?
N2C C6C N3C 112.0(4) . . ?
N2C C6C C5C 120.2(4) . . ?
N3C C6C C5C 127.7(4) . . ?
N2 C6 N14 112.1(4) . . ?
N2 C6 C5 120.1(4) . . ?
N14 C6 C5 127.6(4) . . ?
N14 C7 C8 131.4(5) . . ?
N14 C7 C12 106.0(4) . . ?
C8 C7 C12 122.5(5) . . ?
N3C C7C C8C 131.8(5) . . ?
N3C C7C C12C 106.2(4) . . ?
C12C C7C C8C 121.9(5) . . ?
C8B C7B N3B 131.8(5) . . ?
C8B C7B C12B 121.8(4) . . ?
C12B C7B N3B 106.4(4) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 116.9(5) . . ?
C9 C8 H8 121.5 . . ?
C7C C8C H8C 121.5 . . ?
C9C C8C C7C 117.0(5) . . ?
C9C C8C H8C 121.5 . . ?
C7B C8B H8B 121.7 . . ?
C9B C8B C7B 116.6(5) . . ?
C9B C8B H8B 121.7 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(5) . . ?
C10 C9 H9 119.2 . . ?
C8B C9B H9B 118.7 . . ?
C8B C9B C10B 122.6(4) . . ?
C10B C9B H9B 118.7 . . ?
C8C C9C H9C 118.6 . . ?
C8C C9C C10C 122.9(5) . . ?
C10C C9C H9C 118.6 . . ?
C9B C10B C11B 120.2(4) . . ?
C9B C10B C13B 120.7(4) . . ?
C11B C10B C13B 119.1(5) . . ?
C9 C10 C13 120.0(5) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 C13 119.6(5) . . ?
C9C C10C C13C 120.4(4) . . ?
C11C C10C C9C 119.5(4) . . ?
C11C C10C C13C 120.1(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C10C C11C H11C 120.8 . . ?
C10C C11C C12C 118.4(4) . . ?
C12C C11C H11C 120.8 . . ?
C10B C11B H11B 121.2 . . ?
C12B C11B C10B 117.7(4) . . ?
C12B C11B H11B 121.2 . . ?
N2B C12B C7B 108.5(4) . . ?
C11B C12B N2B 130.4(4) . . ?
C11B C12B C7B 121.1(4) . . ?
N2 C12 C7 108.7(4) . . ?
C11 C12 N2 131.7(4) . . ?
C11 C12 C7 119.4(4) . . ?
N2C C12C C7C 109.3(4) . . ?
N2C C12C C11C 130.4(4) . . ?
C7C C12C C11C 120.2(4) . . ?
C10 C13 H13A 108.9 . . ?
C10 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C10 113.2(4) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C10B C13B H13C 109.0 . . ?
C10B C13B H13D 109.0 . . ?
C10B C13B C14B 112.7(4) . . ?
H13C C13B H13D 107.8 . . ?
C14B C13B H13C 109.0 . . ?
C14B C13B H13D 109.0 . . ?
C10C C13C H13E 108.5 . . ?
C10C C13C H13F 108.5 . . ?
H13E C13C H13F 107.5 . . ?
C14C C13C C10C 115.0(4) . . ?
C14C C13C H13E 108.5 . . ?
C14C C13C H13F 108.5 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 C20 120.4(5) . . ?
C20 C14 C13 119.9(5) . . ?
C15C C14C C13C 119.4(4) . . ?
C15C C14C C20C 120.2(4) . . ?
C20C C14C C13C 120.3(4) . . ?
C15B C14B C13B 119.3(5) . . ?
C15B C14B C20B 119.7(5) . . ?
C20B C14B C13B 121.0(4) . . ?
C14B C15B H15B 120.6 . . ?
C16B C15B C14B 118.7(4) . . ?
C16B C15B H15B 120.6 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C14C C15C H15C 121.2 . . ?
C16C C15C C14C 117.6(4) . . ?
C16C C15C H15C 121.2 . . ?
N4 C16 C15 129.9(4) . . ?
N4 C16 C18 110.2(4) . . ?
C15 C16 C18 119.8(4) . . ?
N4B C16B C18B 109.8(4) . . ?
C15B C16B N4B 130.0(4) . . ?
C15B C16B C18B 120.2(4) . . ?
C15C C16C N4C 128.6(4) . . ?
C15C C16C C18C 121.6(4) . . ?
C18C C16C N4C 109.7(4) . . ?
N4B C17B N5B 112.5(4) . . ?
N4B C17B C21B 120.5(4) . . ?
N5B C17B C21B 126.9(4) . . ?
N4C C17C N5C 113.3(4) . . ?
N4C C17C C21C 119.8(4) . . ?
N5C C17C C21C 126.9(4) . . ?
N4 C17 N5 112.9(4) . . ?
N4 C17 C21 120.4(4) . . ?
N5 C17 C21 126.5(4) . . ?
N5B C18B C16B 105.8(4) . . ?
N5B C18B C19B 132.0(5) . . ?
C19B C18B C16B 122.2(5) . . ?
N5C C18C C16C 106.1(4) . . ?
N5C C18C C19C 132.2(4) . . ?
C16C C18C C19C 121.7(4) . . ?
N5 C18 C16 105.3(4) . . ?
C19 C18 N5 131.8(5) . . ?
C19 C18 C16 122.9(5) . . ?
C18B C19B H19B 121.8 . . ?
C20B C19B C18B 116.4(5) . . ?
C20B C19B H19B 121.8 . . ?
C18 C19 H19 122.3 . . ?
C20 C19 C18 115.4(5) . . ?
C20 C19 H19 122.3 . . ?
C18C C19C H19C 122.0 . . ?
C20C C19C C18C 116.1(4) . . ?
C20C C19C H19C 122.0 . . ?
C14B C20B H20B 118.7 . . ?
C19B C20B C14B 122.7(5) . . ?
C19B C20B H20B 118.7 . . ?
C14C C20C H20C 118.6 . . ?
C19C C20C C14C 122.8(4) . . ?
C19C C20C H20C 118.6 . . ?
C14 C20 H20 118.5 . . ?
C19 C20 C14 123.1(5) . . ?
C19 C20 H20 118.5 . . ?
N6B C21B C17B 112.9(4) . . ?
N6B C21B C22B 122.2(4) . . ?
C22B C21B C17B 124.6(4) . . ?
N6 C21 C17 114.1(4) . . ?
N6 C21 C22 122.6(4) . . ?
C22 C21 C17 122.9(4) . . ?
N6C C21C C17C 113.9(4) . . ?
N6C C21C C22C 122.5(4) . . ?
C22C C21C C17C 123.5(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
C21C C22C H22C 121.1 . . ?
C23C C22C C21C 117.7(4) . . ?
C23C C22C H22C 121.1 . . ?
C21B C22B H22B 120.8 . . ?
C23B C22B C21B 118.4(4) . . ?
C23B C22B H22B 120.8 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0(4) . . ?
C24B C23B H23B 120.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22C C23C H23C 119.8 . . ?
C24C C23C C22C 120.4(4) . . ?
C24C C23C H23C 119.8 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(5) . . ?
C25 C24 H24 120.8 . . ?
C23C C24C H24C 120.9 . . ?
C23C C24C C25C 118.1(4) . . ?
C25C C24C H24C 120.9 . . ?
C23B C24B H24B 121.0 . . ?
C23B C24B C25B 118.1(4) . . ?
C25B C24B H24B 121.0 . . ?
N6B C25B C24B 122.9(4) . . ?
N6B C25B C26B 112.5(4) . . ?
C24B C25B C26B 124.4(4) . . ?
N6C C25C C24C 122.3(4) . . ?
N6C C25C C26C 113.2(4) . . ?
C24C C25C C26C 124.4(4) . . ?
N6 C25 C24 122.8(5) . . ?
N6 C25 C26 113.7(4) . . ?
C24 C25 C26 123.4(4) . . ?
N7B C26B N8B 113.2(4) . . ?
N7B C26B C25B 119.3(4) . . ?
N8B C26B C25B 127.3(4) . . ?
N7C C26C N8C 112.4(4) . . ?
N7C C26C C25C 120.6(4) . . ?
N8C C26C C25C 127.0(4) . . ?
N7 C26 N8 112.7(4) . . ?
N7 C26 C25 121.1(4) . . ?
N8 C26 C25 126.2(4) . . ?
N7C C27C C28C 130.0(4) . . ?
N7C C27C C32C 109.7(4) . . ?
C28C C27C C32C 120.3(4) . . ?
N7B C27B C28B 128.8(4) . . ?
N7B C27B C32B 109.6(4) . . ?
C32B C27B C28B 121.5(4) . . ?
N7 C27 C32 109.5(4) . . ?
C28 C27 N7 129.7(4) . . ?
C28 C27 C32 120.8(4) . . ?
C27C C28C H28C 120.7 . . ?
C29C C28C C27C 118.7(4) . . ?
C29C C28C H28C 120.7 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
C27B C28B H28B 121.2 . . ?
C29B C28B C27B 117.5(4) . . ?
C29B C28B H28B 121.2 . . ?
C28B C29B C30B 120.1(4) . . ?
C28B C29B C33B 121.2(4) . . ?
C30B C29B C33B 118.6(4) . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 C33 121.8(4) . . ?
C30 C29 C33 118.5(4) . . ?
C28C C29C C30C 120.0(4) . . ?
C28C C29C C33C 119.8(4) . . ?
C30C C29C C33C 120.2(4) . . ?
C29C C30C H30C 118.9 . . ?
C31C C30C C29C 122.1(4) . . ?
C31C C30C H30C 118.9 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C29B C30B H30B 118.5 . . ?
C31B C30B C29B 122.9(4) . . ?
C31B C30B H30B 118.5 . . ?
C30C C31C H31C 121.2 . . ?
C30C C31C C32C 117.5(4) . . ?
C32C C31C H31C 121.2 . . ?
C30B C31B H31B 122.0 . . ?
C30B C31B C32B 115.9(4) . . ?
C32B C31B H31B 122.0 . . ?
C30 C31 H31 121.6 . . ?
C30 C31 C32 116.8(4) . . ?
C32 C31 H31 121.6 . . ?
N8 C32 C27 106.0(4) . . ?
N8 C32 C31 132.1(4) . . ?
C31 C32 C27 121.9(4) . . ?
N8C C32C C27C 105.2(4) . . ?
N8C C32C C31C 133.5(4) . . ?
C31C C32C C27C 121.3(4) . . ?
N8B C32B C27B 106.4(4) . . ?
N8B C32B C31B 131.7(4) . . ?
C27B C32B C31B 121.9(4) . . ?
C29 C33 H33A 108.4 . . ?
C29 C33 H33B 108.4 . . ?
C29 C33 C34 115.7(4) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C29C C33C H33C 108.8 . . ?
C29C C33C H33D 108.8 . . ?
H33C C33C H33D 107.7 . . ?
C34C C33C C29C 113.8(4) . . ?
C34C C33C H33C 108.8 . . ?
C34C C33C H33D 108.8 . . ?
C29B C33B H33E 108.4 . . ?
C29B C33B H33F 108.4 . . ?
C29B C33B C34B 115.6(4) . . ?
H33E C33B H33F 107.4 . . ?
C34B C33B H33E 108.4 . . ?
C34B C33B H33F 108.4 . . ?
C35B C34B C33B 119.2(4) . . ?
C35B C34B C40B 120.6(5) . . ?
C40B C34B C33B 120.2(4) . . ?
C35C C34C C33C 118.7(4) . . ?
C35C C34C C40C 120.1(4) . . ?
C40C C34C C33C 121.2(4) . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 C40 119.7(4) . . ?
C40 C34 C33 120.0(4) . . ?
C34B C35B H35B 121.0 . . ?
C34B C35B C36B 118.0(4) . . ?
C36B C35B H35B 121.0 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C34C C35C H35C 121.1 . . ?
C34C C35C C36C 117.9(4) . . ?
C36C C35C H35C 121.1 . . ?
N9B C36B C38B 109.4(4) . . ?
C35B C36B N9B 130.3(4) . . ?
C35B C36B C38B 120.3(4) . . ?
N9 C36 C38 108.8(4) . . ?
C35 C36 N9 130.7(4) . . ?
C35 C36 C38 120.5(4) . . ?
N9C C36C C35C 129.5(4) . . ?
C38C C36C N9C 109.7(4) . . ?
C38C C36C C35C 120.8(4) . . ?
N9B C37B N10B 112.5(4) . . ?
N9B C37B C41B 121.1(4) . . ?
N10B C37B C41B 126.3(5) . . ?
N9C C37C N10C 113.4(4) . . ?
N9C C37C C41C 119.8(4) . . ?
N10C C37C C41C 126.8(4) . . ?
N9 C37 N10 112.1(4) . . ?
N9 C37 C41 121.9(4) . . ?
N10 C37 C41 126.0(4) . . ?
N10C C38C C36C 106.0(4) . . ?
N10C C38C C39C 131.9(4) . . ?
C36C C38C C39C 122.1(4) . . ?
N10 C38 C36 106.3(4) . . ?
N10 C38 C39 132.2(4) . . ?
C36 C38 C39 121.4(5) . . ?
N10B C38B C36B 106.3(4) . . ?
C39B C38B N10B 131.4(5) . . ?
C39B C38B C36B 122.3(5) . . ?
C38C C39C H39C 121.8 . . ?
C40C C39C C38C 116.4(5) . . ?
C40C C39C H39C 121.8 . . ?
C38B C39B H39B 121.8 . . ?
C38B C39B C40B 116.5(5) . . ?
C40B C39B H39B 121.8 . . ?
C38 C39 H39 121.3 . . ?
C40 C39 C38 117.5(5) . . ?
C40 C39 H39 121.3 . . ?
C34B C40B H40B 118.9 . . ?
C39B C40B C34B 122.3(4) . . ?
C39B C40B H40B 118.9 . . ?
C34C C40C H40C 118.7 . . ?
C39C C40C C34C 122.6(4) . . ?
C39C C40C H40C 118.7 . . ?
C34 C40 H40 118.8 . . ?
C39 C40 C34 122.3(4) . . ?
C39 C40 H40 118.8 . . ?
N11B C41B C37B 113.0(5) . . ?
N11B C41B C42B 122.3(5) . . ?
C42B C41B C37B 124.3(5) . . ?
N11C C41C C37C 113.1(4) . . ?
N11C C41C C42C 122.3(4) . . ?
C42C C41C C37C 124.5(5) . . ?
N11 C41 C37 112.8(4) . . ?
N11 C41 C42 121.6(4) . . ?
C42 C41 C37 125.5(4) . . ?
C41C C42C H42C 120.9 . . ?
C43C C42C C41C 118.2(5) . . ?
C43C C42C H42C 120.9 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 H42 120.6 . . ?
C41B C42B H42B 120.6 . . ?
C43B C42B C41B 118.8(6) . . ?
C43B C42B H42B 120.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C42C C43C H43C 119.9 . . ?
C44C C43C C42C 120.1(5) . . ?
C44C C43C H43C 119.9 . . ?
C42B C43B H43B 120.2 . . ?
C44B C43B C42B 119.6(6) . . ?
C44B C43B H43B 120.2 . . ?
C43B C44B H44B 120.8 . . ?
C43B C44B C45B 118.4(6) . . ?
C45B C44B H44B 120.8 . . ?
C43C C44C H44C 120.9 . . ?
C43C C44C C45C 118.2(5) . . ?
C45C C44C H44C 120.9 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.1(4) . . ?
C45 C44 H44 120.9 . . ?
N11B C45B C44B 122.8(5) . . ?
N11B C45B C46B 110.8(5) . . ?
C44B C45B C46B 126.0(5) . . ?
N11C C45C C44C 122.5(5) . . ?
N11C C45C C46C 111.9(4) . . ?
C44C C45C C46C 124.9(4) . . ?
N11 C45 C44 122.6(4) . . ?
N11 C45 C46 111.3(4) . . ?
C44 C45 C46 126.0(4) . . ?
O1C C46C N12C 121.6(5) . . ?
O1C C46C C45C 115.7(4) . . ?
N12C C46C C45C 122.7(4) . . ?
O1 C46 N12 121.9(4) . . ?
O1 C46 C45 115.6(4) . . ?
N12 C46 C45 122.4(4) . . ?
O1B C46B N12B 123.0(6) . . ?
O1B C46B C45B 115.9(4) . . ?
N12B C46B C45B 121.1(6) . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
N12 C47 C48 110.7(4) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
N12C C47C H47C 109.2 . . ?
N12C C47C H47D 109.2 . . ?
N12C C47C C48C 112.2(5) . . ?
H47C C47C H47D 107.9 . . ?
C48C C47C H47C 109.2 . . ?
C48C C47C H47D 109.2 . . ?
N12B C47B H47E 109.2 . . ?
N12B C47B H47F 109.2 . . ?
H47E C47B H47F 107.9 . . ?
C48B C47B N12B 111.8(6) . . ?
C48B C47B H47E 109.2 . . ?
C48B C47B H47F 109.2 . . ?
C47B C48B H48A 109.5 . . ?
C47B C48B H48B 109.5 . . ?
C47B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C47 C48 H48D 109.5 . . ?
C47 C48 H48E 109.5 . . ?
C47 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C47C C48C H48G 109.5 . . ?
C47C C48C H48H 109.5 . . ?
C47C C48C H48I 109.5 . . ?
H48G C48C H48H 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
N12B C49B H49A 110.1 . . ?
N12B C49B H49B 110.1 . . ?
H49A C49B H49B 108.5 . . ?
C50B C49B N12B 107.8(9) . . ?
C50B C49B H49A 110.1 . . ?
C50B C49B H49B 110.1 . . ?
N12C C49C H49C 109.2 . . ?
N12C C49C H49D 109.2 . . ?
N12C C49C C50C 112.0(4) . . ?
H49C C49C H49D 107.9 . . ?
C50C C49C H49C 109.2 . . ?
C50C C49C H49D 109.2 . . ?
N12 C49 H49E 109.1 . . ?
N12 C49 H49F 109.1 . . ?
N12 C49 C50 112.6(4) . . ?
H49E C49 H49F 107.8 . . ?
C50 C49 H49E 109.1 . . ?
C50 C49 H49F 109.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49C C50C H50G 109.5 . . ?
C49C C50C H50H 109.5 . . ?
C49C C50C H50I 109.5 . . ?
H50G C50C H50H 109.5 . . ?
H50G C50C H50I 109.5 . . ?
H50H C50C H50I 109.5 . . ?
C2B C51B H51A 109.5 . . ?
C2B C51B H51B 109.5 . . ?
C2B C51B H51C 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C2C C51C H51D 109.5 . . ?
C2C C51C H51E 109.5 . . ?
C2C C51C H51F 109.5 . . ?
H51D C51C H51E 109.5 . . ?
H51D C51C H51F 109.5 . . ?
H51E C51C H51F 109.5 . . ?
C2 C51 H51G 109.5 . . ?
C2 C51 H51H 109.5 . . ?
C2 C51 H51I 109.5 . . ?
H51G C51 H51H 109.5 . . ?
H51G C51 H51I 109.5 . . ?
H51H C51 H51I 109.5 . . ?
N3B C52B H52A 109.5 . . ?
N3B C52B H52B 109.5 . . ?
N3B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
N14 C52 H52D 109.5 . . ?
N14 C52 H52E 109.5 . . ?
N14 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
N3C C52C H52G 109.5 . . ?
N3C C52C H52H 109.5 . . ?
N3C C52C H52I 109.5 . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N5C C53C H53A 109.5 . . ?
N5C C53C H53B 109.5 . . ?
N5C C53C H53C 109.5 . . ?
H53A C53C H53B 109.5 . . ?
H53A C53C H53C 109.5 . . ?
H53B C53C H53C 109.5 . . ?
N5B C53B H53D 109.5 . . ?
N5B C53B H53E 109.5 . . ?
N5B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
N5 C53 H53G 109.5 . . ?
N5 C53 H53H 109.5 . . ?
N5 C53 H53I 109.5 . . ?
H53G C53 H53H 109.5 . . ?
H53G C53 H53I 109.5 . . ?
H53H C53 H53I 109.5 . . ?
N8C C54C H54A 109.5 . . ?
N8C C54C H54B 109.5 . . ?
N8C C54C H54C 109.5 . . ?
H54A C54C H54B 109.5 . . ?
H54A C54C H54C 109.5 . . ?
H54B C54C H54C 109.5 . . ?
N8 C54 H54D 109.5 . . ?
N8 C54 H54E 109.5 . . ?
N8 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
N8B C54B H54G 109.5 . . ?
N8B C54B H54H 109.5 . . ?
N8B C54B H54I 109.5 . . ?
H54G C54B H54H 109.5 . . ?
H54G C54B H54I 109.5 . . ?
H54H C54B H54I 109.5 . . ?
N10C C55C H55A 109.5 . . ?
N10C C55C H55B 109.5 . . ?
N10C C55C H55C 109.5 . . ?
H55A C55C H55B 109.5 . . ?
H55A C55C H55C 109.5 . . ?
H55B C55C H55C 109.5 . . ?
N10 C55 H55D 109.5 . . ?
N10 C55 H55E 109.5 . . ?
N10 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
N10B C55B H55G 109.5 . . ?
N10B C55B H55H 109.5 . . ?
N10B C55B H55I 109.5 . . ?
H55G C55B H55H 109.5 . . ?
H55G C55B H55I 109.5 . . ?
H55H C55B H55I 109.5 . . ?
O10T S4T O12T 121.1(5) . . ?
O10T S4T C4T 101.3(6) . . ?
O11T S4T O10T 110.5(5) . . ?
O11T S4T O12T 117.0(4) . . ?
O11T S4T C4T 103.6(6) . . ?
O12T S4T C4T 99.5(5) . . ?
F10T C4T S4T 113.5(11) . . ?
F10T C4T F11T 111.7(12) . . ?
F10T C4T F12T 109.2(12) . . ?
F11T C4T S4T 112.2(9) . . ?
F11T C4T F12T 108.8(11) . . ?
F12T C4T S4T 100.8(8) . . ?
O1T S1T C1T 102.4(3) . . ?
O2T S1T O1T 114.8(3) . . ?
O2T S1T C1T 104.8(3) . . ?
O3T S1T O1T 116.4(3) . . ?
O3T S1T O2T 113.8(3) . . ?
O3T S1T C1T 102.1(3) . . ?
F1T C1T S1T 110.8(5) . . ?
F1T C1T F3T 107.0(6) . . ?
F2T C1T S1T 111.4(5) . . ?
F2T C1T F1T 107.9(6) . . ?
F2T C1T F3T 109.5(6) . . ?
F3T C1T S1T 110.1(5) . . ?
O13T S5T O15T 115.0(4) . . ?
O13T S5T C5T 102.1(5) . . ?
O14T S5T O13T 116.1(3) . . ?
O14T S5T O15T 114.8(5) . . ?
O14T S5T C5T 105.4(7) . . ?
O15T S5T C5T 100.6(9) . . ?
F13T C5T S5T 116.6(11) . . ?
F14T C5T S5T 111.5(17) . . ?
F14T C5T F13T 104.8(12) . . ?
F15T C5T S5T 113.8(11) . . ?
F15T C5T F13T 99.5(18) . . ?
F15T C5T F14T 109.7(15) . . ?
O4T S2T C2T 103.4(3) . . ?
O5T S2T O4T 114.7(2) . . ?
O5T S2T O6T 114.4(3) . . ?
O5T S2T C2T 103.9(3) . . ?
O6T S2T O4T 114.8(2) . . ?
O6T S2T C2T 103.5(3) . . ?
F4T C2T S2T 111.5(5) . . ?
F5T C2T S2T 111.0(5) . . ?
F5T C2T F4T 107.0(6) . . ?
F5T C2T F6T 107.8(6) . . ?
F6T C2T S2T 111.9(5) . . ?
F6T C2T F4T 107.4(5) . . ?
O22T S8T O24T 96.7(7) . . ?
O22T S8T C8T 116.5(6) . . ?
O22T S8T O2 49.8(5) . . ?
O23T S8T O22T 124.4(5) . . ?
O23T S8T O24T 110.8(6) . . ?
O23T S8T C8T 108.5(6) . . ?
O23T S8T O2 79.2(6) . . ?
O24T S8T C8T 94.6(7) . . ?
O2 S8T O24T 136.8(6) . . ?
O2 S8T C8T 122.9(7) . . ?
O2 O22T S8T 69.9(7) . . ?
F2 C8T S8T 104.6(9) . . ?
F23T C8T S8T 113.0(10) . . ?
F23T C8T F2 111.4(12) . . ?
F23T C8T F24T 108.7(11) . . ?
F24T C8T S8T 114.9(10) . . ?
F24T C8T F2 103.8(11) . . ?
O7T S3T O8T 107.2(5) . . ?
O7T S3T C3T 101.3(5) . . ?
O8T S3T C3T 102.1(4) . . ?
O9T S3T O7T 121.6(6) . . ?
O9T S3T O8T 115.0(6) . . ?
O9T S3T C3T 107.0(3) . . ?
F7T C3T S3T 112.5(5) . . ?
F7T C3T F8T 112.1(6) . . ?
F7T C3T F1 107.1(5) . . ?
F8T C3T S3T 110.7(4) . . ?
F1 C3T S3T 111.7(5) . . ?
F1 C3T F8T 102.2(6) . . ?
C11S N10S C13S 133.6(11) . . ?
N10S C11S C12S 173.1(11) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14S C13S N10S 175.8(12) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
O19T S7T O20T 131.5(13) . . ?
O19T S7T O21T 126.0(15) . . ?
O19T S7T C7T 95.8(10) . . ?
O20T S7T O21T 96.1(16) . . ?
O20T S7T C7T 102.8(16) . . ?
O21T S7T C7T 96.6(12) . . ?
N1S C2S C3S 178.6(8) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N4S C5S C6S 178.7(13) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N7S C8S C9S 176.9(10) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O26T S9T O27T 164(2) . . ?
O26T S9T O25T 97(2) . . ?
O26T S9T C9T 78.1(10) . . ?
O27T S9T C9T 90.8(14) . . ?
O25T S9T O27T 95.1(17) . . ?
O25T S9T C9T 95.0(16) . . ?
F9T C9T S9T 118.5(16) . . ?
F9T C9T F26T 93.4(19) . . ?
F26T C9T S9T 117.2(16) . . ?
F19T C9T S9T 103.4(11) . . ?
F19T C9T F9T 109.3(18) . . ?
F19T C9T F26T 115(2) . . ?
N13 C56 C57 157(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O22T O2 S8T 60.4(6) . . ?
F20T C7T S7T 101.4(15) . . ?
F20T C7T F21T 104(2) . . ?
F20T C7T F22T 110(2) . . ?
F21T C7T S7T 116.7(17) . . ?
F21T C7T F22T 110(2) . . ?
F22T C7T S7T 114.6(17) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
N16 C61 C62 172.4(18) . . ?
F6 C6T S6T 108.2(12) . . ?
F4 C6T F6 108.5(18) . . ?
F4 C6T F5 112.2(16) . . ?
F4 C6T S6T 108.8(13) . . ?
F5 C6T F6 107.1(17) . . ?
F5 C6T S6T 111.9(12) . . ?
O7 S6T C6T 104.0(7) . . ?
O7 S6T O8 115.3(12) . . ?
O7 S6T O9 111.5(11) . . ?
O8 S6T C6T 104.7(9) . . ?
O9 S6T C6T 110.4(10) . . ?
O9 S6T O8 110.5(13) . . ?
N21 C60 C59 142(3) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5S C58 C63 162(3) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O28T S10T C10T 102.9(18) . . ?
O29T S10T O28T 114(2) . . ?
O29T S10T C10T 103.7(19) . . ?
O30T S10T O28T 115(2) . . ?
O30T S10T O29T 115(2) . . ?
O30T S10T C10T 104.0(19) . . ?
F28T C10T S10T 89.2(11) . . ?
F28T C10T F29T 117.7(16) . . ?
F28T C10T F30T 116.8(15) . . ?
F29T C10T S10T 93.5(11) . . ?
F30T C10T S10T 126.0(16) . . ?
F30T C10T F29T 111.0(14) . . ?
N15 C64 C65 174(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O66 S3 O68 132.4(19) . . ?
O66 S3 C66 99.9(17) . . ?
O67 S3 O66 105.8(18) . . ?
O67 S3 O68 116.8(19) . . ?
O67 S3 C66 106.2(16) . . ?
O68 S3 C66 88.0(17) . . ?
F66 C66 S3 114(2) . . ?
F67 C66 S3 113(2) . . ?
F67 C66 F66 108(2) . . ?
F68 C66 S3 118(2) . . ?
F68 C66 F66 92(2) . . ?
F68 C66 F67 109(2) . . ?
N68 C69 C68 152(4) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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
La2 N4 2.692(4) . ?
La2 N4C 2.650(3) . ?
La2 N4B 2.657(3) . ?
La2 N6C 2.704(4) . ?
La2 N6B 2.710(4) . ?
La2 N6 2.735(3) . ?
La2 N7C 2.670(3) . ?
La2 N7B 2.645(4) . ?
La2 N7 2.707(4) . ?
La1 O1C 2.450(3) . ?
La1 O1B 2.475(3) . ?
La1 O1 2.428(3) . ?
La1 N9 2.692(3) . ?
La1 N9B 2.714(4) . ?
La1 N9C 2.679(4) . ?
La1 N11 2.684(4) . ?
La1 N11B 2.750(4) . ?
La1 N11C 2.728(4) . ?
Zn1 N1B 2.194(4) . ?
Zn1 N1 2.220(4) . ?
Zn1 N1C 2.211(4) . ?
Zn1 N2B 2.130(4) . ?
Zn1 N2C 2.150(4) . ?
Zn1 N2 2.147(4) . ?
O1C C46C 1.263(5) . ?
O1B C46B 1.251(7) . ?
O1 C46 1.256(6) . ?
N1B C1B 1.330(6) . ?
N1B C5B 1.362(6) . ?
N1 C1 1.332(7) . ?
N1 C5 1.359(6) . ?
N1C C1C 1.333(6) . ?
N1C C5C 1.357(6) . ?
N2B C6B 1.329(6) . ?
N2B C12B 1.395(6) . ?
N2C C6C 1.333(6) . ?
N2C C12C 1.389(6) . ?
N2 C6 1.330(6) . ?
N2 C12 1.384(6) . ?
N14 C6 1.358(6) . ?
N14 C7 1.377(7) . ?
N14 C52 1.480(7) . ?
N3C C6C 1.373(6) . ?
N3C C7C 1.385(6) . ?
N3C C52C 1.470(7) . ?
N3B C6B 1.354(6) . ?
N3B C7B 1.398(6) . ?
N3B C52B 1.475(6) . ?
N4 C16 1.385(6) . ?
N4 C17 1.335(5) . ?
N4C C16C 1.393(5) . ?
N4C C17C 1.337(6) . ?
N4B C16B 1.387(5) . ?
N4B C17B 1.332(6) . ?
N5C C17C 1.354(6) . ?
N5C C18C 1.389(6) . ?
N5C C53C 1.467(6) . ?
N5B C17B 1.369(5) . ?
N5B C18B 1.388(6) . ?
N5B C53B 1.455(6) . ?
N5 C17 1.356(6) . ?
N5 C18 1.388(7) . ?
N5 C53 1.477(6) . ?
N6C C21C 1.344(6) . ?
N6C C25C 1.340(5) . ?
N6B C21B 1.346(5) . ?
N6B C25B 1.339(6) . ?
N6 C21 1.340(6) . ?
N6 C25 1.343(6) . ?
N7C C26C 1.330(6) . ?
N7C C27C 1.373(6) . ?
N7B C26B 1.339(6) . ?
N7B C27B 1.391(5) . ?
N7 C26 1.342(5) . ?
N7 C27 1.390(6) . ?
N8B C26B 1.354(6) . ?
N8B C32B 1.388(6) . ?
N8B C54B 1.467(6) . ?
N8C C26C 1.364(6) . ?
N8C C32C 1.379(6) . ?
N8C C54C 1.472(6) . ?
N8 C26 1.358(6) . ?
N8 C32 1.386(6) . ?
N8 C54 1.473(6) . ?
N9 C36 1.393(6) . ?
N9 C37 1.328(6) . ?
N9B C36B 1.397(6) . ?
N9B C37B 1.344(6) . ?
N9C C36C 1.394(6) . ?
N9C C37C 1.336(6) . ?
N10C C37C 1.347(6) . ?
N10C C38C 1.385(6) . ?
N10C C55C 1.466(6) . ?
N10 C37 1.364(5) . ?
N10 C38 1.380(6) . ?
N10 C55 1.479(6) . ?
N10B C37B 1.367(6) . ?
N10B C38B 1.387(7) . ?
N10B C55B 1.463(6) . ?
N11 C41 1.359(5) . ?
N11 C45 1.344(6) . ?
N11B C41B 1.344(7) . ?
N11B C45B 1.350(7) . ?
N11C C41C 1.352(6) . ?
N11C C45C 1.342(6) . ?
N12 C46 1.322(6) . ?
N12 C47 1.482(6) . ?
N12 C49 1.475(7) . ?
N12C C46C 1.319(6) . ?
N12C C47C 1.473(7) . ?
N12C C49C 1.491(6) . ?
N12B C46B 1.330(7) . ?
N12B C47B 1.489(10) . ?
N12B C49B 1.488(10) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.397(7) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.411(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(8) . ?
C2C C3C 1.376(9) . ?
C2C C51C 1.513(7) . ?
C2B C3B 1.373(7) . ?
C2B C51B 1.510(7) . ?
C2 C3 1.375(9) . ?
C2 C51 1.511(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.392(7) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.387(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.397(7) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.387(7) . ?
C5B C6B 1.466(6) . ?
C5C C6C 1.458(7) . ?
C5 C6 1.475(7) . ?
C7 C8 1.380(8) . ?
C7 C12 1.405(7) . ?
C7C C8C 1.401(7) . ?
C7C C12C 1.396(6) . ?
C7B C8B 1.390(7) . ?
C7B C12B 1.395(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(9) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.361(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.383(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.395(7) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.413(7) . ?
C10B C11B 1.396(6) . ?
C10B C13B 1.521(7) . ?
C10 C11 1.385(7) . ?
C10 C13 1.520(8) . ?
C10C C11C 1.394(6) . ?
C10C C13C 1.513(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(7) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.400(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.390(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(7) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.522(7) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C13C C14C 1.503(6) . ?
C14 C15 1.369(7) . ?
C14 C20 1.401(8) . ?
C14C C15C 1.398(6) . ?
C14C C20C 1.402(7) . ?
C14B C15B 1.387(6) . ?
C14B C20B 1.416(8) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(6) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.390(6) . ?
C16 C18 1.398(6) . ?
C16B C18B 1.399(6) . ?
C16C C18C 1.391(6) . ?
C17B C21B 1.471(6) . ?
C17C C21C 1.469(6) . ?
C17 C21 1.472(6) . ?
C18B C19B 1.398(7) . ?
C18C C19C 1.405(6) . ?
C18 C19 1.388(7) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.371(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(8) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.389(7) . ?
C20B H20B 0.9500 . ?
C20C H20C 0.9500 . ?
C20 H20 0.9500 . ?
C21B C22B 1.394(6) . ?
C21 C22 1.399(6) . ?
C21C C22C 1.399(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(8) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.397(7) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.387(7) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(8) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.408(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.396(6) . ?
C25B C26B 1.485(6) . ?
C25C C26C 1.467(6) . ?
C25 C26 1.470(7) . ?
C27C C28C 1.399(6) . ?
C27C C32C 1.414(6) . ?
C27B C28B 1.396(6) . ?
C27B C32B 1.391(6) . ?
C27 C28 1.387(6) . ?
C27 C32 1.402(6) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(7) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.387(6) . ?
C29B C30B 1.411(7) . ?
C29B C33B 1.509(6) . ?
C29 C30 1.423(7) . ?
C29 C33 1.506(7) . ?
C29C C30C 1.415(7) . ?
C29C C33C 1.521(7) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(8) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.385(7) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.388(7) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.400(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(7) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C33C C34C 1.513(6) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C33B C34B 1.532(7) . ?
C34B C35B 1.382(6) . ?
C34B C40B 1.402(7) . ?
C34C C35C 1.395(6) . ?
C34C C40C 1.406(7) . ?
C34 C35 1.397(6) . ?
C34 C40 1.408(7) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.394(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.400(6) . ?
C36B C38B 1.402(7) . ?
C36 C38 1.395(6) . ?
C36C C38C 1.393(6) . ?
C37B C41B 1.470(7) . ?
C37C C41C 1.485(6) . ?
C37 C41 1.470(6) . ?
C38C C39C 1.399(7) . ?
C38 C39 1.402(7) . ?
C38B C39B 1.383(7) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.385(7) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.385(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(8) . ?
C40B H40B 0.9500 . ?
C40C H40C 0.9500 . ?
C40 H40 0.9500 . ?
C41B C42B 1.406(8) . ?
C41C C42C 1.393(6) . ?
C41 C42 1.385(6) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.387(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(7) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.392(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(7) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.382(8) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.374(9) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.411(8) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.396(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45B C46B 1.508(8) . ?
C45C C46C 1.502(7) . ?
C45 C46 1.525(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.518(7) . ?
C47C H47C 0.9900 . ?
C47C H47D 0.9900 . ?
C47C C48C 1.519(8) . ?
C47B H47E 0.9900 . ?
C47B H47F 0.9900 . ?
C47B C48B 1.456(11) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
C49B H49A 0.9900 . ?
C49B H49B 0.9900 . ?
C49B C50B 1.468(14) . ?
C49C H49C 0.9900 . ?
C49C H49D 0.9900 . ?
C49C C50C 1.496(8) . ?
C49 H49E 0.9900 . ?
C49 H49F 0.9900 . ?
C49 C50 1.506(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C50C H50G 0.9800 . ?
C50C H50H 0.9800 . ?
C50C H50I 0.9800 . ?
C51B H51A 0.9800 . ?
C51B H51B 0.9800 . ?
C51B H51C 0.9800 . ?
C51C H51D 0.9800 . ?
C51C H51E 0.9800 . ?
C51C H51F 0.9800 . ?
C51 H51G 0.9800 . ?
C51 H51H 0.9800 . ?
C51 H51I 0.9800 . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C53C H53A 0.9800 . ?
C53C H53B 0.9800 . ?
C53C H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C53 H53G 0.9800 . ?
C53 H53H 0.9800 . ?
C53 H53I 0.9800 . ?
C54C H54A 0.9800 . ?
C54C H54B 0.9800 . ?
C54C H54C 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C54B H54G 0.9800 . ?
C54B H54H 0.9800 . ?
C54B H54I 0.9800 . ?
C55C H55A 0.9800 . ?
C55C H55B 0.9800 . ?
C55C H55C 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C55B H55G 0.9800 . ?
C55B H55H 0.9800 . ?
C55B H55I 0.9800 . ?
S4T O10T 1.439(8) . ?
S4T O11T 1.418(6) . ?
S4T O12T 1.459(6) . ?
S4T C4T 1.784(11) . ?
F10T C4T 1.232(15) . ?
F11T C4T 1.257(13) . ?
F12T C4T 1.442(16) . ?
S1T O1T 1.439(4) . ?
S1T O2T 1.435(4) . ?
S1T O3T 1.433(4) . ?
S1T C1T 1.813(7) . ?
F1T C1T 1.340(8) . ?
F2T C1T 1.312(8) . ?
F3T C1T 1.348(8) . ?
S5T O13T 1.418(5) . ?
S5T O14T 1.396(5) . ?
S5T O15T 1.425(7) . ?
S5T C5T 1.66(2) . ?
F13T C5T 1.393(16) . ?
F14T C5T 1.362(16) . ?
F15T C5T 1.34(2) . ?
S2T O4T 1.444(4) . ?
S2T O5T 1.438(4) . ?
S2T O6T 1.439(4) . ?
S2T C2T 1.813(7) . ?
F4T C2T 1.339(8) . ?
F5T C2T 1.336(7) . ?
F6T C2T 1.336(8) . ?
S8T O22T 1.386(8) . ?
S8T O23T 1.377(6) . ?
S8T O24T 1.629(13) . ?
S8T C8T 1.773(14) . ?
S8T O2 1.497(12) . ?
F2 C8T 1.414(15) . ?
F23T C8T 1.307(14) . ?
F24T C8T 1.310(14) . ?
O22T O2 1.218(13) . ?
S3T O7T 1.411(8) . ?
S3T O8T 1.443(9) . ?
S3T O9T 1.373(6) . ?
S3T C3T 1.788(7) . ?
F7T C3T 1.304(7) . ?
F8T C3T 1.352(8) . ?
F1 C3T 1.321(8) . ?
N10S C11S 1.287(14) . ?
N10S C13S 1.761(19) . ?
C11S C12S 1.527(14) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S C14S 1.548(18) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
S7T O19T 1.447(15) . ?
S7T O20T 1.47(2) . ?
S7T O21T 1.56(2) . ?
S7T C7T 1.870(16) . ?
F20T C7T 1.378(13) . ?
F21T C7T 1.380(13) . ?
N1S C2S 1.153(10) . ?
C2S C3S 1.445(12) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N4S C5S 1.130(14) . ?
C5S C6S 1.420(14) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N7S C8S 1.095(9) . ?
C8S C9S 1.483(12) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
S9T O26T 1.405(13) . ?
S9T O27T 1.480(17) . ?
S9T O25T 1.457(17) . ?
S9T C9T 1.892(15) . ?
C9T F9T 1.370(17) . ?
C9T F26T 1.378(18) . ?
C9T F19T 1.363(18) . ?
C56 N13 1.07(2) . ?
C56 C57 1.23(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F22T C7T 1.380(13) . ?
N16 C61 1.127(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.36(3) . ?
C6T F6 1.349(13) . ?
C6T F4 1.331(13) . ?
C6T F5 1.341(13) . ?
C6T S6T 1.833(15) . ?
S6T O7 1.396(11) . ?
S6T O8 1.414(12) . ?
S6T O9 1.412(12) . ?
N21 C60 1.169(18) . ?
C60 C59 1.524(18) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9799 . ?
C59 H59C 0.9801 . ?
N5S C58 1.19(2) . ?
C58 C63 1.539(19) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
S10T O28T 1.432(15) . ?
S10T O29T 1.429(15) . ?
S10T O30T 1.423(15) . ?
S10T C10T 1.804(18) . ?
C10T F28T 1.350(13) . ?
C10T F29T 1.377(13) . ?
C10T F30T 1.357(13) . ?
N15 C64 0.926(15) . ?
C64 C65 1.54(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
S3 O66 1.442(17) . ?
S3 O67 1.356(17) . ?
S3 O68 1.475(17) . ?
S3 C66 1.827(18) . ?
C66 F66 1.372(19) . ?
C66 F67 1.342(19) . ?
C66 F68 1.327(19) . ?
C69 C68 1.523(19) . ?
C69 N68 1.14(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9799 . ?
C68 H68C 0.9800 . ?
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
La2 N4 C16 C15 37.6(6) . . . . ?
La2 N4 C16 C18 -144.8(3) . . . . ?
La2 N4 C17 N5 150.2(3) . . . . ?
La2 N4 C17 C21 -34.9(5) . . . . ?
La2 N4C C16C C15C 40.6(6) . . . . ?
La2 N4C C16C C18C -139.6(3) . . . . ?
La2 N4C C17C N5C 145.5(3) . . . . ?
La2 N4C C17C C21C -37.0(5) . . . . ?
La2 N4B C16B C15B 37.5(6) . . . . ?
La2 N4B C16B C18B -143.7(3) . . . . ?
La2 N4B C17B N5B 148.7(3) . . . . ?
La2 N4B C17B C21B -35.6(5) . . . . ?
La2 N6C C21C C17C 5.9(5) . . . . ?
La2 N6C C21C C22C -179.1(3) . . . . ?
La2 N6C C25C C24C 177.5(3) . . . . ?
La2 N6C C25C C26C 1.8(5) . . . . ?
La2 N6B C21B C17B 4.7(5) . . . . ?
La2 N6B C21B C22B 178.9(3) . . . . ?
La2 N6B C25B C24B -179.2(3) . . . . ?
La2 N6B C25B C26B 5.3(4) . . . . ?
La2 N6 C21 C17 -2.4(5) . . . . ?
La2 N6 C21 C22 171.1(3) . . . . ?
La2 N6 C25 C24 -173.3(3) . . . . ?
La2 N6 C25 C26 9.9(5) . . . . ?
La2 N7C C26C N8C 146.0(3) . . . . ?
La2 N7C C26C C25C -37.1(5) . . . . ?
La2 N7C C27C C28C 40.6(6) . . . . ?
La2 N7C C27C C32C -139.8(3) . . . . ?
La2 N7B C26B N8B 142.7(3) . . . . ?
La2 N7B C26B C25B -40.9(4) . . . . ?
La2 N7B C27B C28B 45.6(6) . . . . ?
La2 N7B C27B C32B -136.7(3) . . . . ?
La2 N7 C26 N8 147.6(3) . . . . ?
La2 N7 C26 C25 -33.9(5) . . . . ?
La2 N7 C27 C28 38.8(6) . . . . ?
La2 N7 C27 C32 -141.3(3) . . . . ?
La1 O1C C46C N12C 137.0(4) . . . . ?
La1 O1C C46C C45C -42.7(5) . . . . ?
La1 O1B C46B N12B 143.4(5) . . . . ?
La1 O1B C46B C45B -37.5(6) . . . . ?
La1 O1 C46 N12 137.5(3) . . . . ?
La1 O1 C46 C45 -40.9(5) . . . . ?
La1 N9 C36 C35 24.4(7) . . . . ?
La1 N9 C36 C38 -154.7(3) . . . . ?
La1 N9 C37 N10 158.6(3) . . . . ?
La1 N9 C37 C41 -21.4(5) . . . . ?
La1 N9B C36B C35B -1.4(7) . . . . ?
La1 N9B C36B C38B -178.6(3) . . . . ?
La1 N9B C37B N10B 179.3(3) . . . . ?
La1 N9B C37B C41B 1.0(6) . . . . ?
La1 N9C C36C C35C 0.2(7) . . . . ?
La1 N9C C36C C38C -177.2(3) . . . . ?
La1 N9C C37C N10C 178.6(3) . . . . ?
La1 N9C C37C C41C 0.9(5) . . . . ?
La1 N11 C41 C37 7.1(5) . . . . ?
La1 N11 C41 C42 -172.9(4) . . . . ?
La1 N11 C45 C44 168.2(4) . . . . ?
La1 N11 C45 C46 -7.3(5) . . . . ?
La1 N11B C41B C37B 28.5(5) . . . . ?
La1 N11B C41B C42B -145.3(4) . . . . ?
La1 N11B C45B C44B 146.4(5) . . . . ?
La1 N11B C45B C46B -27.0(5) . . . . ?
La1 N11C C41C C37C 20.6(5) . . . . ?
La1 N11C C41C C42C -155.2(4) . . . . ?
La1 N11C C45C C44C 155.4(4) . . . . ?
La1 N11C C45C C46C -16.0(5) . . . . ?
Zn1 N1B C1B C2B -167.3(4) . . . . ?
Zn1 N1B C5B C4B 166.6(4) . . . . ?
Zn1 N1B C5B C6B -15.9(5) . . . . ?
Zn1 N1 C1 C2 -161.5(5) . . . . ?
Zn1 N1 C5 C4 160.8(4) . . . . ?
Zn1 N1 C5 C6 -18.7(5) . . . . ?
Zn1 N1C C1C C2C -164.6(4) . . . . ?
Zn1 N1C C5C C4C 162.7(5) . . . . ?
Zn1 N1C C5C C6C -15.8(5) . . . . ?
Zn1 N2B C6B N3B -174.1(3) . . . . ?
Zn1 N2B C6B C5B 10.2(5) . . . . ?
Zn1 N2B C12B C7B 173.7(3) . . . . ?
Zn1 N2B C12B C11B -9.6(8) . . . . ?
Zn1 N2C C6C N3C -179.8(3) . . . . ?
Zn1 N2C C6C C5C 2.7(6) . . . . ?
Zn1 N2C C12C C7C -178.6(4) . . . . ?
Zn1 N2C C12C C11C -2.6(8) . . . . ?
Zn1 N2 C6 N14 177.8(3) . . . . ?
Zn1 N2 C6 C5 1.9(5) . . . . ?
Zn1 N2 C12 C7 -175.1(4) . . . . ?
Zn1 N2 C12 C11 0.1(8) . . . . ?
N1B C1B C2B C3B 2.4(7) . . . . ?
N1B C1B C2B C51B -178.1(5) . . . . ?
N1B C5B C6B N2B 4.1(6) . . . . ?
N1B C5B C6B N3B -170.8(4) . . . . ?
N1 C1 C2 C3 2.3(11) . . . . ?
N1 C1 C2 C51 -177.5(7) . . . . ?
N1 C5 C6 N2 11.7(6) . . . . ?
N1 C5 C6 N14 -163.4(5) . . . . ?
N1C C1C C2C C3C 3.3(8) . . . . ?
N1C C1C C2C C51C -178.1(5) . . . . ?
N1C C5C C6C N2C 9.1(7) . . . . ?
N1C C5C C6C N3C -167.9(5) . . . . ?
N14 C7 C8 C9 174.4(6) . . . . ?
N14 C7 C12 N2 0.7(6) . . . . ?
N14 C7 C12 C11 -175.2(4) . . . . ?
N3C C7C C8C C9C 175.9(6) . . . . ?
N3C C7C C12C N2C 0.5(5) . . . . ?
N3C C7C C12C C11C -176.0(4) . . . . ?
N3B C7B C8B C9B 174.7(5) . . . . ?
N3B C7B C12B N2B 0.5(5) . . . . ?
N3B C7B C12B C11B -176.6(4) . . . . ?
N4 C16 C18 N5 0.1(5) . . . . ?
N4 C16 C18 C19 -179.6(5) . . . . ?
N4 C17 C21 N6 25.2(6) . . . . ?
N4 C17 C21 C22 -148.2(4) . . . . ?
N4C C16C C18C N5C -1.0(5) . . . . ?
N4C C16C C18C C19C 179.1(4) . . . . ?
N4C C17C C21C N6C 20.9(6) . . . . ?
N4C C17C C21C C22C -154.1(4) . . . . ?
N4B C16B C18B N5B -0.2(5) . . . . ?
N4B C16B C18B C19B -179.2(5) . . . . ?
N4B C17B C21B N6B 20.7(6) . . . . ?
N4B C17B C21B C22B -153.3(5) . . . . ?
N5C C17C C21C N6C -162.0(4) . . . . ?
N5C C17C C21C C22C 23.1(7) . . . . ?
N5C C18C C19C C20C -179.3(5) . . . . ?
N5B C17B C21B N6B -164.3(4) . . . . ?
N5B C17B C21B C22B 21.7(7) . . . . ?
N5B C18B C19B C20B -179.2(6) . . . . ?
N5 C17 C21 N6 -160.6(4) . . . . ?
N5 C17 C21 C22 26.0(7) . . . . ?
N5 C18 C19 C20 -179.3(5) . . . . ?
N6C C21C C22C C23C 1.7(7) . . . . ?
N6C C25C C26C N7C 24.0(6) . . . . ?
N6C C25C C26C N8C -159.5(4) . . . . ?
N6B C21B C22B C23B 0.5(7) . . . . ?
N6B C25B C26B N7B 23.8(5) . . . . ?
N6B C25B C26B N8B -160.3(4) . . . . ?
N6 C21 C22 C23 1.7(7) . . . . ?
N6 C25 C26 N7 16.6(6) . . . . ?
N6 C25 C26 N8 -165.2(4) . . . . ?
N7C C27C C28C C29C -178.2(4) . . . . ?
N7C C27C C32C N8C -1.0(5) . . . . ?
N7C C27C C32C C31C 178.7(5) . . . . ?
N7B C27B C28B C29B 178.0(4) . . . . ?
N7B C27B C32B N8B -1.0(5) . . . . ?
N7B C27B C32B C31B -179.0(4) . . . . ?
N7 C27 C28 C29 -179.8(4) . . . . ?
N7 C27 C32 N8 -1.2(5) . . . . ?
N7 C27 C32 C31 179.9(4) . . . . ?
N9 C36 C38 N10 0.7(5) . . . . ?
N9 C36 C38 C39 178.9(5) . . . . ?
N9 C37 C41 N11 9.9(6) . . . . ?
N9 C37 C41 C42 -170.0(5) . . . . ?
N9B C36B C38B N10B -0.3(5) . . . . ?
N9B C36B C38B C39B 178.8(4) . . . . ?
N9B C37B C41B N11B -19.4(6) . . . . ?
N9B C37B C41B C42B 154.2(5) . . . . ?
N9C C36C C38C N10C -0.2(5) . . . . ?
N9C C36C C38C C39C 178.2(4) . . . . ?
N9C C37C C41C N11C -13.9(6) . . . . ?
N9C C37C C41C C42C 161.8(5) . . . . ?
N10C C37C C41C N11C 168.7(4) . . . . ?
N10C C37C C41C C42C -15.6(7) . . . . ?
N10C C38C C39C C40C 176.7(4) . . . . ?
N10 C37 C41 N11 -170.1(4) . . . . ?
N10 C37 C41 C42 9.9(7) . . . . ?
N10 C38 C39 C40 177.9(5) . . . . ?
N10B C37B C41B N11B 162.6(4) . . . . ?
N10B C37B C41B C42B -23.8(8) . . . . ?
N10B C38B C39B C40B 177.5(4) . . . . ?
N11 C41 C42 C43 5.1(8) . . . . ?
N11 C45 C46 O1 29.1(5) . . . . ?
N11 C45 C46 N12 -149.2(4) . . . . ?
N11B C41B C42B C43B -1.4(8) . . . . ?
N11B C45B C46B O1B 42.0(7) . . . . ?
N11B C45B C46B N12B -138.9(6) . . . . ?
N11C C41C C42C C43C 0.2(7) . . . . ?
N11C C45C C46C O1C 37.1(5) . . . . ?
N11C C45C C46C N12C -142.6(4) . . . . ?
C1C N1C C5C C4C -3.9(8) . . . . ?
C1C N1C C5C C6C 177.6(4) . . . . ?
C1C C2C C3C C4C -3.6(10) . . . . ?
C1B N1B C5B C4B -1.3(7) . . . . ?
C1B N1B C5B C6B 176.2(4) . . . . ?
C1B C2B C3B C4B -1.6(8) . . . . ?
C1 N1 C5 C4 -2.8(7) . . . . ?
C1 N1 C5 C6 177.7(5) . . . . ?
C1 C2 C3 C4 -1.7(10) . . . . ?
C2C C3C C4C C5C 0.3(11) . . . . ?
C2B C3B C4B C5B -0.4(8) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 N1 3.2(8) . . . . ?
C3 C4 C5 C6 -177.3(5) . . . . ?
C3B C4B C5B N1B 2.0(7) . . . . ?
C3B C4B C5B C6B -175.3(5) . . . . ?
C3C C4C C5C N1C 3.5(10) . . . . ?
C3C C4C C5C C6C -178.2(6) . . . . ?
C4 C5 C6 N2 -167.8(5) . . . . ?
C4 C5 C6 N14 17.0(8) . . . . ?
C4B C5B C6B N2B -178.5(5) . . . . ?
C4B C5B C6B N3B 6.6(8) . . . . ?
C4C C5C C6C N2C -169.3(6) . . . . ?
C4C C5C C6C N3C 13.7(9) . . . . ?
C5B N1B C1B C2B -0.9(7) . . . . ?
C5C N1C C1C C2C 0.5(7) . . . . ?
C5 N1 C1 C2 0.0(9) . . . . ?
C6B N2B C12B C7B -1.9(5) . . . . ?
C6B N2B C12B C11B 174.8(4) . . . . ?
C6B N3B C7B C8B -176.5(5) . . . . ?
C6B N3B C7B C12B 1.1(5) . . . . ?
C6C N2C C12C C7C -1.7(5) . . . . ?
C6C N2C C12C C11C 174.4(5) . . . . ?
C6C N3C C7C C8C -177.0(6) . . . . ?
C6C N3C C7C C12C 0.9(6) . . . . ?
C6 N2 C12 C7 -2.0(5) . . . . ?
C6 N2 C12 C11 173.2(5) . . . . ?
C6 N14 C7 C8 -175.9(6) . . . . ?
C6 N14 C7 C12 0.9(6) . . . . ?
C7 N14 C6 N2 -2.3(6) . . . . ?
C7 N14 C6 C5 173.2(5) . . . . ?
C7 C8 C9 C10 0.7(9) . . . . ?
C7C N3C C6C N2C -2.0(6) . . . . ?
C7C N3C C6C C5C 175.2(5) . . . . ?
C7C C8C C9C C10C -1.1(8) . . . . ?
C7B N3B C6B N2B -2.5(5) . . . . ?
C7B N3B C6B C5B 172.7(4) . . . . ?
C7B C8B C9B C10B 1.4(7) . . . . ?
C8 C7 C12 N2 177.9(5) . . . . ?
C8 C7 C12 C11 1.9(8) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C8 C9 C10 C13 -177.1(6) . . . . ?
C8C C7C C12C N2C 178.6(5) . . . . ?
C8C C7C C12C C11C 2.1(7) . . . . ?
C8C C9C C10C C11C 3.5(7) . . . . ?
C8C C9C C10C C13C -174.1(5) . . . . ?
C8B C7B C12B N2B 178.4(4) . . . . ?
C8B C7B C12B C11B 1.4(7) . . . . ?
C8B C9B C10B C11B 1.2(7) . . . . ?
C8B C9B C10B C13B -178.4(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C9 C10 C13 C14 -130.7(5) . . . . ?
C9B C10B C11B C12B -2.5(6) . . . . ?
C9B C10B C13B C14B -133.1(5) . . . . ?
C9C C10C C11C C12C -3.1(6) . . . . ?
C9C C10C C13C C14C -133.3(4) . . . . ?
C10B C11B C12B N2B -175.0(4) . . . . ?
C10B C11B C12B C7B 1.3(6) . . . . ?
C10B C13B C14B C15B 39.8(6) . . . . ?
C10B C13B C14B C20B -141.3(5) . . . . ?
C10 C11 C12 N2 -175.4(5) . . . . ?
C10 C11 C12 C7 -0.6(7) . . . . ?
C10 C13 C14 C15 32.0(7) . . . . ?
C10 C13 C14 C20 -147.9(5) . . . . ?
C10C C11C C12C N2C -175.3(4) . . . . ?
C10C C11C C12C C7C 0.4(6) . . . . ?
C10C C13C C14C C15C 32.0(6) . . . . ?
C10C C13C C14C C20C -149.9(4) . . . . ?
C11 C10 C13 C14 51.5(7) . . . . ?
C11C C10C C13C C14C 49.1(6) . . . . ?
C11B C10B C13B C14B 47.3(6) . . . . ?
C12B N2B C6B N3B 2.7(5) . . . . ?
C12B N2B C6B C5B -172.9(4) . . . . ?
C12B C7B C8B C9B -2.7(7) . . . . ?
C12 N2 C6 N14 2.7(5) . . . . ?
C12 N2 C6 C5 -173.2(4) . . . . ?
C12 C7 C8 C9 -1.9(9) . . . . ?
C12C N2C C6C N3C 2.3(5) . . . . ?
C12C N2C C6C C5C -175.2(4) . . . . ?
C12C C7C C8C C9C -1.7(8) . . . . ?
C13 C10 C11 C12 177.1(4) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
C13 C14 C20 C19 180.0(5) . . . . ?
C13B C10B C11B C12B 177.1(4) . . . . ?
C13B C14B C15B C16B 178.3(4) . . . . ?
C13B C14B C20B C19B -179.0(5) . . . . ?
C13C C10C C11C C12C 174.6(4) . . . . ?
C13C C14C C15C C16C 177.4(4) . . . . ?
C13C C14C C20C C19C -177.9(4) . . . . ?
C14 C15 C16 N4 179.7(4) . . . . ?
C14 C15 C16 C18 2.3(6) . . . . ?
C14C C15C C16C N4C -179.1(4) . . . . ?
C14C C15C C16C C18C 1.2(6) . . . . ?
C14B C15B C16B N4B 179.6(4) . . . . ?
C14B C15B C16B C18B 0.9(7) . . . . ?
C15B C14B C20B C19B -0.1(8) . . . . ?
C15B C16B C18B N5B 178.8(4) . . . . ?
C15B C16B C18B C19B -0.3(8) . . . . ?
C15 C14 C20 C19 0.0(8) . . . . ?
C15 C16 C18 N5 177.9(4) . . . . ?
C15 C16 C18 C19 -1.8(7) . . . . ?
C15C C14C C20C C19C 0.3(7) . . . . ?
C15C C16C C18C N5C 178.8(4) . . . . ?
C15C C16C C18C C19C -1.1(7) . . . . ?
C16 N4 C17 N5 -1.7(5) . . . . ?
C16 N4 C17 C21 173.2(4) . . . . ?
C16 C18 C19 C20 0.3(8) . . . . ?
C16B N4B C17B N5B -1.7(5) . . . . ?
C16B N4B C17B C21B 174.0(4) . . . . ?
C16B C18B C19B C20B -0.5(8) . . . . ?
C16C N4C C17C N5C -2.7(5) . . . . ?
C16C N4C C17C C21C 174.8(4) . . . . ?
C16C C18C C19C C20C 0.6(7) . . . . ?
C17B N4B C16B C15B -177.7(5) . . . . ?
C17B N4B C16B C18B 1.1(5) . . . . ?
C17B N5B C18B C16B -0.8(5) . . . . ?
C17B N5B C18B C19B 178.1(6) . . . . ?
C17B C21B C22B C23B 174.0(4) . . . . ?
C17C N4C C16C C15C -177.6(4) . . . . ?
C17C N4C C16C C18C 2.2(4) . . . . ?
C17C N5C C18C C16C -0.6(5) . . . . ?
C17C N5C C18C C19C 179.3(5) . . . . ?
C17C C21C C22C C23C 176.2(4) . . . . ?
C17 N4 C16 C15 -176.6(4) . . . . ?
C17 N4 C16 C18 1.0(5) . . . . ?
C17 N5 C18 C16 -1.1(5) . . . . ?
C17 N5 C18 C19 178.5(5) . . . . ?
C17 C21 C22 C23 174.6(4) . . . . ?
C18B N5B C17B N4B 1.6(5) . . . . ?
C18B N5B C17B C21B -173.7(4) . . . . ?
C18B C19B C20B C14B 0.7(9) . . . . ?
C18C N5C C17C N4C 2.1(5) . . . . ?
C18C N5C C17C C21C -175.2(4) . . . . ?
C18C C19C C20C C14C -0.2(7) . . . . ?
C18 N5 C17 N4 1.8(5) . . . . ?
C18 N5 C17 C21 -172.7(4) . . . . ?
C18 C19 C20 C14 0.6(8) . . . . ?
C20B C14B C15B C16B -0.7(7) . . . . ?
C20C C14C C15C C16C -0.7(6) . . . . ?
C20 C14 C15 C16 -1.5(7) . . . . ?
C21B N6B C25B C24B -0.5(6) . . . . ?
C21B N6B C25B C26B -175.9(4) . . . . ?
C21B C22B C23B C24B -0.9(7) . . . . ?
C21 N6 C25 C24 -0.7(6) . . . . ?
C21 N6 C25 C26 -177.5(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C21C N6C C25C C24C -0.7(6) . . . . ?
C21C N6C C25C C26C -176.4(4) . . . . ?
C21C C22C C23C C24C -1.1(8) . . . . ?
C22 C23 C24 C25 -2.4(8) . . . . ?
C22C C23C C24C C25C -0.4(8) . . . . ?
C22B C23B C24B C25B 0.7(7) . . . . ?
C23B C24B C25B N6B 0.1(7) . . . . ?
C23B C24B C25B C26B 174.9(4) . . . . ?
C23 C24 C25 N6 2.7(7) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C23C C24C C25C N6C 1.3(7) . . . . ?
C23C C24C C25C C26C 176.5(5) . . . . ?
C24 C25 C26 N7 -160.2(4) . . . . ?
C24 C25 C26 N8 18.0(7) . . . . ?
C24C C25C C26C N7C -151.6(5) . . . . ?
C24C C25C C26C N8C 24.9(7) . . . . ?
C24B C25B C26B N7B -151.6(4) . . . . ?
C24B C25B C26B N8B 24.4(7) . . . . ?
C25B N6B C21B C17B -174.0(4) . . . . ?
C25B N6B C21B C22B 0.2(6) . . . . ?
C25C N6C C21C C17C -175.8(4) . . . . ?
C25C N6C C21C C22C -0.8(6) . . . . ?
C25 N6 C21 C17 -175.0(4) . . . . ?
C25 N6 C21 C22 -1.5(6) . . . . ?
C26B N7B C27B C28B -175.9(4) . . . . ?
C26B N7B C27B C32B 1.8(4) . . . . ?
C26B N8B C32B C27B -0.3(5) . . . . ?
C26B N8B C32B C31B 177.5(5) . . . . ?
C26C N7C C27C C28C -178.3(5) . . . . ?
C26C N7C C27C C32C 1.3(5) . . . . ?
C26C N8C C32C C27C 0.3(5) . . . . ?
C26C N8C C32C C31C -179.4(6) . . . . ?
C26 N7 C27 C28 -177.9(4) . . . . ?
C26 N7 C27 C32 1.9(4) . . . . ?
C26 N8 C32 C27 -0.1(5) . . . . ?
C26 N8 C32 C31 178.8(5) . . . . ?
C27C N7C C26C N8C -1.1(5) . . . . ?
C27C N7C C26C C25C 175.8(4) . . . . ?
C27C C28C C29C C30C -1.4(7) . . . . ?
C27C C28C C29C C33C 176.4(4) . . . . ?
C27B N7B C26B N8B -2.1(5) . . . . ?
C27B N7B C26B C25B 174.4(4) . . . . ?
C27B C28B C29B C30B 0.4(6) . . . . ?
C27B C28B C29B C33B -179.8(4) . . . . ?
C27 N7 C26 N8 -2.1(5) . . . . ?
C27 N7 C26 C25 176.3(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C27 C28 C29 C33 178.7(4) . . . . ?
C28C C27C C32C N8C 178.6(4) . . . . ?
C28C C27C C32C C31C -1.6(7) . . . . ?
C28C C29C C30C C31C -0.1(8) . . . . ?
C28C C29C C33C C34C 31.3(6) . . . . ?
C28 C27 C32 N8 178.7(4) . . . . ?
C28 C27 C32 C31 -0.3(7) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C28 C29 C33 C34 21.7(6) . . . . ?
C28B C27B C32B N8B 176.9(4) . . . . ?
C28B C27B C32B C31B -1.1(7) . . . . ?
C28B C29B C30B C31B -0.8(7) . . . . ?
C28B C29B C33B C34B 23.1(6) . . . . ?
C29B C30B C31B C32B 0.2(7) . . . . ?
C29B C33B C34B C35B 59.6(5) . . . . ?
C29B C33B C34B C40B -121.7(4) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C29 C33 C34 C35 52.9(6) . . . . ?
C29 C33 C34 C40 -128.8(5) . . . . ?
C29C C30C C31C C32C 0.7(9) . . . . ?
C29C C33C C34C C35C 52.5(6) . . . . ?
C29C C33C C34C C40C -127.0(5) . . . . ?
C30C C29C C33C C34C -150.9(5) . . . . ?
C30C C31C C32C N8C 179.8(5) . . . . ?
C30C C31C C32C C27C 0.2(8) . . . . ?
C30 C29 C33 C34 -159.5(4) . . . . ?
C30 C31 C32 N8 -178.6(5) . . . . ?
C30 C31 C32 C27 0.0(7) . . . . ?
C30B C29B C33B C34B -157.0(4) . . . . ?
C30B C31B C32B N8B -176.8(4) . . . . ?
C30B C31B C32B C27B 0.7(7) . . . . ?
C32 N8 C26 N7 1.4(5) . . . . ?
C32 N8 C26 C25 -176.9(4) . . . . ?
C32 C27 C28 C29 0.3(6) . . . . ?
C32C N8C C26C N7C 0.5(5) . . . . ?
C32C N8C C26C C25C -176.2(4) . . . . ?
C32C C27C C28C C29C 2.2(6) . . . . ?
C32B N8B C26B N7B 1.5(5) . . . . ?
C32B N8B C26B C25B -174.6(4) . . . . ?
C32B C27B C28B C29B 0.5(6) . . . . ?
C33 C29 C30 C31 -178.9(4) . . . . ?
C33 C34 C35 C36 177.3(4) . . . . ?
C33 C34 C40 C39 -177.3(5) . . . . ?
C33C C29C C30C C31C -177.9(5) . . . . ?
C33C C34C C35C C36C 178.2(4) . . . . ?
C33C C34C C40C C39C -178.9(4) . . . . ?
C33B C29B C30B C31B 179.4(4) . . . . ?
C33B C34B C35B C36B 177.9(4) . . . . ?
C33B C34B C40B C39B -177.9(4) . . . . ?
C34B C35B C36B N9B -177.1(4) . . . . ?
C34B C35B C36B C38B -0.2(6) . . . . ?
C34C C35C C36C N9C -175.9(4) . . . . ?
C34C C35C C36C C38C 1.3(6) . . . . ?
C34 C35 C36 N9 -178.3(4) . . . . ?
C34 C35 C36 C38 0.7(7) . . . . ?
C35B C34B C40B C39B 0.7(6) . . . . ?
C35B C36B C38B N10B -177.8(4) . . . . ?
C35B C36B C38B C39B 1.3(7) . . . . ?
C35 C34 C40 C39 1.0(8) . . . . ?
C35 C36 C38 N10 -178.5(4) . . . . ?
C35 C36 C38 C39 -0.3(7) . . . . ?
C35C C34C C40C C39C 1.6(7) . . . . ?
C35C C36C C38C N10C -177.9(4) . . . . ?
C35C C36C C38C C39C 0.6(6) . . . . ?
C36B N9B C37B N10B 0.6(5) . . . . ?
C36B N9B C37B C41B -177.7(4) . . . . ?
C36B C38B C39B C40B -1.4(7) . . . . ?
C36 N9 C37 N10 0.5(5) . . . . ?
C36 N9 C37 C41 -179.5(4) . . . . ?
C36 C38 C39 C40 0.3(8) . . . . ?
C36C N9C C37C N10C 1.8(5) . . . . ?
C36C N9C C37C C41C -175.9(4) . . . . ?
C36C C38C C39C C40C -1.3(7) . . . . ?
C37B N9B C36B C35B 177.0(4) . . . . ?
C37B N9B C36B C38B -0.1(5) . . . . ?
C37B N10B C38B C36B 0.6(5) . . . . ?
C37B N10B C38B C39B -178.4(5) . . . . ?
C37B C41B C42B C43B -174.5(5) . . . . ?
C37C N9C C36C C35C 176.5(4) . . . . ?
C37C N9C C36C C38C -0.9(5) . . . . ?
C37C N10C C38C C36C 1.3(5) . . . . ?
C37C N10C C38C C39C -176.9(5) . . . . ?
C37C C41C C42C C43C -175.2(5) . . . . ?
C37 N9 C36 C35 178.3(5) . . . . ?
C37 N9 C36 C38 -0.7(5) . . . . ?
C37 N10 C38 C36 -0.4(5) . . . . ?
C37 N10 C38 C39 -178.3(6) . . . . ?
C37 C41 C42 C43 -175.0(5) . . . . ?
C38C N10C C37C N9C -2.0(5) . . . . ?
C38C N10C C37C C41C 175.5(4) . . . . ?
C38C C39C C40C C34C 0.2(7) . . . . ?
C38 N10 C37 N9 0.0(5) . . . . ?
C38 N10 C37 C41 180.0(4) . . . . ?
C38 C39 C40 C34 -0.6(9) . . . . ?
C38B N10B C37B N9B -0.8(5) . . . . ?
C38B N10B C37B C41B 177.4(4) . . . . ?
C38B C39B C40B C34B 0.4(7) . . . . ?
C40B C34B C35B C36B -0.8(6) . . . . ?
C40C C34C C35C C36C -2.3(6) . . . . ?
C40 C34 C35 C36 -1.0(7) . . . . ?
C41B N11B C45B C44B -4.8(8) . . . . ?
C41B N11B C45B C46B -178.1(4) . . . . ?
C41B C42B C43B C44B -0.9(10) . . . . ?
C41C N11C C45C C44C -3.8(7) . . . . ?
C41C N11C C45C C46C -175.1(4) . . . . ?
C41C C42C C43C C44C -1.7(8) . . . . ?
C41 N11 C45 C44 -2.3(7) . . . . ?
C41 N11 C45 C46 -177.7(4) . . . . ?
C41 C42 C43 C44 -1.8(9) . . . . ?
C42C C43C C44C C45C 0.5(8) . . . . ?
C42 C43 C44 C45 -3.2(8) . . . . ?
C42B C43B C44B C45B 0.3(10) . . . . ?
C43 C44 C45 N11 5.4(8) . . . . ?
C43 C44 C45 C46 -179.9(5) . . . . ?
C43C C44C C45C N11C 2.3(7) . . . . ?
C43C C44C C45C C46C 172.5(5) . . . . ?
C43B C44B C45B N11B 2.6(9) . . . . ?
C43B C44B C45B C46B 174.9(6) . . . . ?
C44B C45B C46B O1B -131.1(6) . . . . ?
C44B C45B C46B N12B 48.0(9) . . . . ?
C44C C45C C46C O1C -134.0(5) . . . . ?
C44C C45C C46C N12C 46.3(7) . . . . ?
C44 C45 C46 O1 -146.1(5) . . . . ?
C44 C45 C46 N12 35.5(7) . . . . ?
C45B N11B C41B C37B 178.0(4) . . . . ?
C45B N11B C41B C42B 4.2(7) . . . . ?
C45C N11C C41C C37C 178.3(4) . . . . ?
C45C N11C C41C C42C 2.5(6) . . . . ?
C45 N11 C41 C37 177.0(4) . . . . ?
C45 N11 C41 C42 -3.1(6) . . . . ?
C46C N12C C47C C48C 108.7(6) . . . . ?
C46C N12C C49C C50C 76.0(7) . . . . ?
C46 N12 C47 C48 99.4(5) . . . . ?
C46 N12 C49 C50 87.0(6) . . . . ?
C46B N12B C47B C48B 101.5(9) . . . . ?
C46B N12B C49B C50B 115.7(11) . . . . ?
C47 N12 C46 O1 5.4(6) . . . . ?
C47 N12 C46 C45 -176.3(4) . . . . ?
C47 N12 C49 C50 -84.9(6) . . . . ?
C47C N12C C46C O1C 3.4(7) . . . . ?
C47C N12C C46C C45C -176.9(4) . . . . ?
C47C N12C C49C C50C -94.2(6) . . . . ?
C47B N12B C46B O1B 4.0(9) . . . . ?
C47B N12B C46B C45B -175.0(5) . . . . ?
C47B N12B C49B C50B -61.4(12) . . . . ?
C49B N12B C46B O1B -173.1(6) . . . . ?
C49B N12B C46B C45B 7.9(10) . . . . ?
C49B N12B C47B C48B -81.2(10) . . . . ?
C49C N12C C46C O1C -166.3(4) . . . . ?
C49C N12C C46C C45C 13.4(7) . . . . ?
C49C N12C C47C C48C -80.7(6) . . . . ?
C49 N12 C46 O1 -166.2(4) . . . . ?
C49 N12 C46 C45 12.1(7) . . . . ?
C49 N12 C47 C48 -88.0(5) . . . . ?
C51B C2B C3B C4B 178.8(5) . . . . ?
C51C C2C C3C C4C 177.9(6) . . . . ?
C51 C2 C3 C4 178.0(8) . . . . ?
C52B N3B C6B N2B -179.4(5) . . . . ?
C52B N3B C6B C5B -4.2(8) . . . . ?
C52B N3B C7B C8B 0.6(8) . . . . ?
C52B N3B C7B C12B 178.3(5) . . . . ?
C52 N14 C6 N2 -172.0(7) . . . . ?
C52 N14 C6 C5 3.5(10) . . . . ?
C52 N14 C7 C8 -5.5(11) . . . . ?
C52 N14 C7 C12 171.3(6) . . . . ?
C52C N3C C6C N2C -173.2(6) . . . . ?
C52C N3C C6C C5C 4.1(10) . . . . ?
C52C N3C C7C C8C -5.2(10) . . . . ?
C52C N3C C7C C12C 172.7(6) . . . . ?
C53C N5C C17C N4C -173.6(4) . . . . ?
C53C N5C C17C C21C 9.0(7) . . . . ?
C53C N5C C18C C16C 175.5(4) . . . . ?
C53C N5C C18C C19C -4.6(8) . . . . ?
C53B N5B C17B N4B -172.6(5) . . . . ?
C53B N5B C17B C21B 12.1(9) . . . . ?
C53B N5B C18B C16B 173.8(5) . . . . ?
C53B N5B C18B C19B -7.3(9) . . . . ?
C53 N5 C17 N4 -172.2(5) . . . . ?
C53 N5 C17 C21 13.3(8) . . . . ?
C53 N5 C18 C16 173.4(4) . . . . ?
C53 N5 C18 C19 -7.0(9) . . . . ?
C54C N8C C26C N7C -174.2(5) . . . . ?
C54C N8C C26C C25C 9.1(8) . . . . ?
C54C N8C C32C C27C 175.2(5) . . . . ?
C54C N8C C32C C31C -4.5(9) . . . . ?
C54 N8 C26 N7 -173.8(5) . . . . ?
C54 N8 C26 C25 7.9(8) . . . . ?
C54 N8 C32 C27 175.5(4) . . . . ?
C54 N8 C32 C31 -5.6(8) . . . . ?
C54B N8B C26B N7B -175.1(4) . . . . ?
C54B N8B C26B C25B 8.8(7) . . . . ?
C54B N8B C32B C27B 176.6(4) . . . . ?
C54B N8B C32B C31B -5.6(8) . . . . ?
C55C N10C C37C N9C 176.5(4) . . . . ?
C55C N10C C37C C41C -6.0(7) . . . . ?
C55C N10C C38C C36C -177.3(4) . . . . ?
C55C N10C C38C C39C 4.4(7) . . . . ?
C55 N10 C37 N9 -177.5(5) . . . . ?
C55 N10 C37 C41 2.5(8) . . . . ?
C55 N10 C38 C36 177.2(5) . . . . ?
C55 N10 C38 C39 -0.6(9) . . . . ?
C55B N10B C37B N9B 178.3(4) . . . . ?
C55B N10B C37B C41B -3.6(8) . . . . ?
C55B N10B C38B C36B -178.5(4) . . . . ?
C55B N10B C38B C39B 2.5(8) . . . . ?
O10T S4T C4T F10T -177.5(11) . . . . ?
O10T S4T C4T F11T -49.8(12) . . . . ?
O10T S4T C4T F12T 65.8(8) . . . . ?
O11T S4T C4T F10T -63.0(11) . . . . ?
O11T S4T C4T F11T 64.7(12) . . . . ?
O11T S4T C4T F12T -179.7(7) . . . . ?
O12T S4T C4T F10T 57.9(11) . . . . ?
O12T S4T C4T F11T -174.4(11) . . . . ?
O12T S4T C4T F12T -58.8(8) . . . . ?
O1T S1T C1T F1T 56.9(6) . . . . ?
O1T S1T C1T F2T -63.3(5) . . . . ?
O1T S1T C1T F3T 175.1(5) . . . . ?
O2T S1T C1T F1T -63.3(6) . . . . ?
O2T S1T C1T F2T 176.5(5) . . . . ?
O2T S1T C1T F3T 54.9(5) . . . . ?
O3T S1T C1T F1T 177.7(5) . . . . ?
O3T S1T C1T F2T 57.6(5) . . . . ?
O3T S1T C1T F3T -64.1(5) . . . . ?
O13T S5T C5T F13T 177.1(13) . . . . ?
O13T S5T C5T F14T -62.6(11) . . . . ?
O13T S5T C5T F15T 62.1(12) . . . . ?
O14T S5T C5T F13T 55.4(15) . . . . ?
O14T S5T C5T F14T 175.7(9) . . . . ?
O14T S5T C5T F15T -59.6(11) . . . . ?
O15T S5T C5T F13T -64.2(14) . . . . ?
O15T S5T C5T F14T 56.1(11) . . . . ?
O15T S5T C5T F15T -179.2(10) . . . . ?
O4T S2T C2T F4T 58.3(5) . . . . ?
O4T S2T C2T F5T -60.9(6) . . . . ?
O4T S2T C2T F6T 178.7(4) . . . . ?
O5T S2T C2T F4T 178.5(5) . . . . ?
O5T S2T C2T F5T 59.3(6) . . . . ?
O5T S2T C2T F6T -61.2(4) . . . . ?
O6T S2T C2T F4T -61.7(5) . . . . ?
O6T S2T C2T F5T 179.0(5) . . . . ?
O6T S2T C2T F6T 58.6(5) . . . . ?
O22T S8T C8T F2 -82.4(11) . . . . ?
O22T S8T C8T F23T 39.0(13) . . . . ?
O22T S8T C8T F24T 164.5(10) . . . . ?
O23T S8T O22T O2 -28.6(10) . . . . ?
O23T S8T C8T F2 64.1(10) . . . . ?
O23T S8T C8T F23T -174.6(10) . . . . ?
O23T S8T C8T F24T -49.1(12) . . . . ?
O23T S8T O2 O22T 156.3(8) . . . . ?
O24T S8T O22T O2 -149.5(8) . . . . ?
O24T S8T C8T F2 177.8(9) . . . . ?
O24T S8T C8T F23T -60.9(12) . . . . ?
O24T S8T C8T F24T 64.6(11) . . . . ?
O24T S8T O2 O22T 47.4(12) . . . . ?
C8T S8T O22T O2 111.9(8) . . . . ?
C8T S8T O2 O22T -98.5(9) . . . . ?
O7T S3T C3T F7T 56.8(7) . . . . ?
O7T S3T C3T F8T -176.9(6) . . . . ?
O7T S3T C3T F1 -63.7(6) . . . . ?
O8T S3T C3T F7T -53.8(6) . . . . ?
O8T S3T C3T F8T 72.5(6) . . . . ?
O8T S3T C3T F1 -174.3(5) . . . . ?
O9T S3T C3T F7T -174.9(7) . . . . ?
O9T S3T C3T F8T -48.6(7) . . . . ?
O9T S3T C3T F1 64.6(7) . . . . ?
O19T S7T C7T F20T -58.4(17) . . . . ?
O19T S7T C7T F21T -171(2) . . . . ?
O19T S7T C7T F22T 59.4(19) . . . . ?
O20T S7T C7T F20T 166.7(18) . . . . ?
O20T S7T C7T F21T 55(2) . . . . ?
O20T S7T C7T F22T -75(2) . . . . ?
O21T S7T C7T F20T 69(2) . . . . ?
O21T S7T C7T F21T -43(2) . . . . ?
O21T S7T C7T F22T -173(2) . . . . ?
O26T S9T C9T F9T -150(3) . . . . ?
O26T S9T C9T F26T 100(2) . . . . ?
O26T S9T C9T F19T -29(2) . . . . ?
O27T S9T C9T F9T 42(2) . . . . ?
O27T S9T C9T F26T -69(2) . . . . ?
O27T S9T C9T F19T 163.0(19) . . . . ?
O25T S9T C9T F9T -53(2) . . . . ?
O25T S9T C9T F26T -164(2) . . . . ?
O25T S9T C9T F19T 68(2) . . . . ?
O2 S8T C8T F2 -24.8(12) . . . . ?
O2 S8T C8T F23T 96.5(12) . . . . ?
O2 S8T C8T F24T -138.0(10) . . . . ?
F6 C6T S6T O7 -47.6(16) . . . . ?
F6 C6T S6T O8 73.7(18) . . . . ?
F6 C6T S6T O9 -167.4(16) . . . . ?
F4 C6T S6T O7 -165.3(18) . . . . ?
F4 C6T S6T O8 -44(2) . . . . ?
F4 C6T S6T O9 75(2) . . . . ?
F5 C6T S6T O7 70.1(17) . . . . ?
F5 C6T S6T O8 -168.6(18) . . . . ?
F5 C6T S6T O9 -49.7(18) . . . . ?
O28T S10T C10T F28T -16(4) . . . . ?
O28T S10T C10T F29T 101(4) . . . . ?
O28T S10T C10T F30T -140(4) . . . . ?
O29T S10T C10T F28T 103(4) . . . . ?
O29T S10T C10T F29T -140(4) . . . . ?
O29T S10T C10T F30T -20(4) . . . . ?
O30T S10T C10T F28T -137(4) . . . . ?
O30T S10T C10T F29T -19(4) . . . . ?
O30T S10T C10T F30T 100(4) . . . . ?
O66 S3 C66 F66 55(3) . . . . ?
O66 S3 C66 F67 -69(3) . . . . ?
O66 S3 C66 F68 161(3) . . . . ?
O67 S3 C66 F66 -55(3) . . . . ?
O67 S3 C66 F67 -179(2) . . . . ?
O67 S3 C66 F68 51(3) . . . . ?
O68 S3 C66 F66 -172(2) . . . . ?
O68 S3 C66 F67 63(3) . . . . ?
O68 S3 C66 F68 -66(2) . . . . ?
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
-1.9996 -3.9976 -4.9960 0.2967 -0.1464 -0.0148
1.9989 0.9983 0.9992 -0.1151 0.0418 -0.0693
2.9990 4.9973 4.9957 -0.3501 0.1377 -0.0212
0.0000 1.0005 -0.0004 -0.0213 -0.0190 0.0106
0.9992 -0.0002 -0.9995 -0.0027 -0.0302 -0.0596
-0.9992 0.0002 0.9995 0.0027 0.0302 0.0596
0.0001 -2.0016 1.0003 0.0131 0.0784 -0.0081
-0.0001 2.0016 -1.0003 -0.0131 -0.0784 0.0081
-2.9979 5.0044 0.9975 -0.0392 -0.0852 0.2055
2.9979 -5.0044 -0.9975 0.0392 0.0852 -0.2055
-0.9993 -5.0023 1.0014 0.1090 0.1251 0.0067
