#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134599.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_7134599
loop_
_publ_author_name
'Windsor, Hunter J.'
'Carraro, Thomas J. C.'
'Walwyn, Robert J.'
'Rendina, Louis M.'
'Kepert, Cameron J.'
_publ_section_title
;
 A new carborane scaffold for assembling metal--organic frameworks
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9634
_journal_page_last               9637
_journal_paper_doi               10.1039/D5CC02620B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C14 H13 B5 N O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C17 H20 B5 N2 O5 Zn'
_chemical_formula_weight         451.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.925(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7584(4)
_cell_length_b                   13.3728(4)
_cell_length_c                   17.1991(4)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    310.00(10)
_cell_measurement_theta_max      72.2510
_cell_measurement_theta_min      4.6700
_cell_volume                     4312.00(19)
_computing_cell_refinement       'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      310.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -8.00   0.50    0.12    --  -42.10 121.00  94.00  156
  2  ω     14.00  86.00   0.50    0.12    --   42.10-121.00  12.00  144
  3  ω     14.00  89.00   0.50    0.12    --   45.00-121.00  12.00  150
  4  ω    -98.00 -31.00   0.50    0.12    -- -103.00 121.00  94.00  134
  5  ω   -174.00 -90.00   0.50    0.12    -- -103.00-121.00  12.00  168
  6  ω    -56.00 -27.00   0.50    0.12    --  -42.10 -57.00 127.19   58
  7  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -90.00   98
  8  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-120.00   98
  9  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-150.00   98
 10  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-180.00   98
 11  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -30.00   98
 12  ω   -174.00 -89.00   0.50    0.12    -- -103.00 -48.00 103.54  170
 13  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00 -30.00   82
 14  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00-120.00   82
 15  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  82.91  128
 16  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -60.00  112
 17  ω   -167.00 -89.00   0.50    0.12    -- -103.00 -36.00  21.06  156
 18  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00 -14.87  128
 19  ω    -93.00 -29.00   0.50    0.12    -- -103.00  91.00  63.80  128
 20  ω    -92.00 -30.00   0.50    0.12    -- -103.00  98.00  -5.92  124
 21  ω   -102.00 -31.00   0.50    0.12    -- -103.00 130.00   4.67  142
 22  ω    -92.00 -30.00   0.50    0.12    -- -103.00  96.00 105.53  124
 23  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  13.80  128
 24  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -30.00  112
 25  ω   -171.00 -99.00   0.50    0.12    -- -103.00 -77.00 120.00  144
 26  ω    -93.00 -65.00   0.50    0.12    -- -103.00  91.00  44.26   56
 27  ω   -167.00-142.00   0.50    0.12    -- -103.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189545000
_diffrn_orient_matrix_UB_12      -0.0832121000
_diffrn_orient_matrix_UB_13      -0.0591021000
_diffrn_orient_matrix_UB_21      0.0034195000
_diffrn_orient_matrix_UB_22      -0.0778165000
_diffrn_orient_matrix_UB_23      0.0660713000
_diffrn_orient_matrix_UB_31      -0.0799007000
_diffrn_orient_matrix_UB_32      0.0162456000
_diffrn_orient_matrix_UB_33      0.0137017000
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20156
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.365
_diffrn_reflns_theta_min         4.061
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+1.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3180
_reflns_number_total             4172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_17_310_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134599
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
_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.
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N2B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(N2A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C15A(H15A), C15B(H15B)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_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 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.42169(2) 0.74971(2) 0.74701(2) 0.02834(12) Uani 1 1 d . . . . .
O1 O 0.44411(8) 0.64962(12) 0.83285(8) 0.0519(4) Uani 1 1 d . . . . .
O2 O 0.56321(7) 0.64209(11) 0.83455(8) 0.0488(3) Uani 1 1 d . . . . .
O3 O 0.44127(7) 0.85093(11) 0.66284(8) 0.0494(4) Uani 1 1 d . . . . .
O4 O 0.56045(7) 0.85708(12) 0.67032(8) 0.0509(4) Uani 1 1 d . . . . .
O5 O 0.24959(11) 1.00576(18) 0.41942(13) 0.0876(6) Uani 1 1 d . . . . .
N1 N 0.31218(9) 0.74943(10) 0.74646(10) 0.0356(4) Uani 1 1 d . . . . .
N2A N 0.2461(9) 0.9820(6) 0.5491(5) 0.083(2) Uani 0.554(6) 1 d D . P A 1
N2B N 0.2500(11) 1.0232(9) 0.5486(6) 0.088(3) Uani 0.446(6) 1 d D . P A 2
C1 C 0.08294(9) 0.75013(12) 0.74787(12) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.16342(11) 0.74995(12) 0.74699(13) 0.0384(5) Uani 1 1 d . . . . .
C3 C 0.20362(9) 0.81829(16) 0.79021(12) 0.0484(5) Uani 1 1 d . . . . .
H3 H 0.181184 0.865795 0.820394 0.058 Uiso 1 1 calc R U . . .
C4 C 0.27686(9) 0.81565(16) 0.78834(12) 0.0461(5) Uani 1 1 d . . . . .
H4 H 0.302902 0.862252 0.817664 0.055 Uiso 1 1 calc R U . . .
C5 C 0.27406(8) 0.68324(16) 0.70522(12) 0.0450(5) Uani 1 1 d . . . . .
H5 H 0.298130 0.636447 0.675899 0.054 Uiso 1 1 calc R U . . .
C6 C 0.20053(9) 0.68048(16) 0.70373(12) 0.0472(5) Uani 1 1 d . . . . .
H6 H 0.175993 0.632648 0.674106 0.057 Uiso 1 1 calc R U . . .
C7 C 0.50315(10) 0.62132(14) 0.86104(10) 0.0381(4) Uani 1 1 d . . . . .
C8 C 0.50198(9) 0.55859(14) 0.93300(10) 0.0366(4) Uani 1 1 d . . . . .
C9 C 0.43914(10) 0.54641(18) 0.97224(13) 0.0521(6) Uani 1 1 d . . . . .
H9 H 0.397680 0.577518 0.953516 0.062 Uiso 1 1 calc R U . . .
C10 C 0.43734(10) 0.48862(17) 1.03882(12) 0.0490(5) Uani 1 1 d . . . . .
H10 H 0.394876 0.481644 1.064679 0.059 Uiso 1 1 calc R U . . .
C11 C 0.50094(10) 0.87881(14) 0.63921(10) 0.0383(4) Uani 1 1 d . . . . .
C12 C 0.50037(9) 0.94181(14) 0.56719(10) 0.0366(4) Uani 1 1 d . . . . .
C13 C 0.56362(11) 0.97152(19) 0.53530(13) 0.0542(6) Uani 1 1 d . . . . .
H13 H 0.606916 0.953057 0.559026 0.065 Uiso 1 1 calc R U . . .
C14 C 0.56275(11) 1.02855(19) 0.46830(13) 0.0550(6) Uani 1 1 d . . . . .
H14 H 0.605647 1.047170 0.446901 0.066 Uiso 1 1 calc R U . . .
C15A C 0.2508(3) 1.0354(7) 0.4873(4) 0.0732(17) Uani 0.554(6) 1 d D . P A 1
H15A H 0.255653 1.104002 0.494687 0.088 Uiso 0.554(6) 1 calc R U P A 1
C15B C 0.2467(3) 0.9725(8) 0.4849(5) 0.0693(19) Uani 0.446(6) 1 d D . P A 2
H15B H 0.241687 0.903608 0.489514 0.083 Uiso 0.446(6) 1 calc R U P A 2
C16A C 0.2529(9) 1.0230(14) 0.6276(7) 0.139(6) Uani 0.554(6) 1 d D . P A 1
H16A H 0.212451 1.003301 0.656707 0.208 Uiso 0.554(6) 1 calc R U P A 1
H16B H 0.255051 1.094611 0.624932 0.208 Uiso 0.554(6) 1 calc R U P A 1
H16C H 0.295740 0.997988 0.652816 0.208 Uiso 0.554(6) 1 calc R U P A 1
C16B C 0.2382(13) 0.9795(18) 0.6253(9) 0.148(8) Uani 0.446(6) 1 d D . P A 2
H16D H 0.281004 0.985336 0.657180 0.222 Uiso 0.446(6) 1 calc R U P A 2
H16E H 0.225795 0.910248 0.619411 0.222 Uiso 0.446(6) 1 calc R U P A 2
H16F H 0.200117 1.014431 0.649499 0.222 Uiso 0.446(6) 1 calc R U P A 2
C17A C 0.2377(4) 0.8753(6) 0.5422(5) 0.125(3) Uani 0.554(6) 1 d D . P A 1
H17A H 0.262328 0.843081 0.585166 0.188 Uiso 0.554(6) 1 calc R U P A 1
H17B H 0.257218 0.853117 0.494336 0.188 Uiso 0.554(6) 1 calc R U P A 1
H17C H 0.187929 0.858666 0.542638 0.188 Uiso 0.554(6) 1 calc R U P A 1
C17B C 0.2596(4) 1.1302(7) 0.5457(6) 0.123(4) Uani 0.446(6) 1 d D . P A 2
H17D H 0.256494 1.152176 0.492598 0.185 Uiso 0.446(6) 1 calc R U P A 2
H17E H 0.305634 1.147186 0.568045 0.185 Uiso 0.446(6) 1 calc R U P A 2
H17F H 0.223179 1.162283 0.574610 0.185 Uiso 0.446(6) 1 calc R U P A 2
B1A B 0.04132(19) 0.8581(3) 0.7765(4) 0.0538(13) Uani 0.788(11) 1 d . . P B 3
H1A H 0.068939 0.927567 0.793679 0.065 Uiso 0.788(11) 1 calc R U P B 3
B1B B 0.0398(8) 0.8138(17) 0.8186(11) 0.056(4) Uani 0.212(11) 1 d . . P B 4
H1B H 0.066856 0.856343 0.865670 0.067 Uiso 0.212(11) 1 calc R U P B 4
B2A B 0.04497(18) 0.7509(4) 0.8359(2) 0.0546(15) Uani 0.788(11) 1 d . . P B 3
H2A H 0.075147 0.750974 0.891812 0.066 Uiso 0.788(11) 1 calc R U P B 3
B2B B 0.0396(8) 0.6795(16) 0.8181(12) 0.056(4) Uani 0.212(11) 1 d . . P B 4
H2B H 0.067036 0.634943 0.863825 0.067 Uiso 0.212(11) 1 calc R U P B 4
B3A B 0.04163(18) 0.6436(3) 0.7754(4) 0.0548(14) Uani 0.788(11) 1 d . . P B 3
H3A H 0.069514 0.573881 0.791554 0.066 Uiso 0.788(11) 1 calc R U P B 3
B3B B 0.0391(8) 0.6405(13) 0.7247(16) 0.059(5) Uani 0.212(11) 1 d . . P B 4
H3B H 0.066071 0.570708 0.708846 0.070 Uiso 0.212(11) 1 calc R U P B 4
B4A B 0.03518(18) 0.6851(4) 0.6778(3) 0.0546(13) Uani 0.788(11) 1 d . . P B 3
H4A H 0.058899 0.642525 0.630462 0.066 Uiso 0.788(11) 1 calc R U P B 3
B4B B 0.0386(7) 0.7470(16) 0.6642(9) 0.053(5) Uani 0.212(11) 1 d . . P B 4
H4B H 0.063544 0.746837 0.607202 0.063 Uiso 0.212(11) 1 calc R U P B 4
B5A B 0.03570(17) 0.8173(4) 0.6779(3) 0.0547(13) Uani 0.788(11) 1 d . . P B 3
H5A H 0.060008 0.860322 0.631203 0.066 Uiso 0.788(11) 1 calc R U P B 3
B5B B 0.0388(6) 0.8536(12) 0.7282(15) 0.051(5) Uani 0.212(11) 1 d . . P B 4
H5B H 0.065854 0.924445 0.715245 0.061 Uiso 0.212(11) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 Zn1 77.97(4) . 2_656 ?
O1 Zn1 O2 90.27(6) . 2_656 ?
O1 Zn1 O4 86.09(7) . 2_656 ?
O1 Zn1 N1 100.67(6) . . ?
O2 Zn1 Zn1 82.06(4) 2_656 2_656 ?
O2 Zn1 O4 162.56(6) 2_656 2_656 ?
O2 Zn1 N1 99.08(6) 2_656 . ?
O3 Zn1 Zn1 79.61(4) . 2_656 ?
O3 Zn1 O1 157.57(6) . . ?
O3 Zn1 O2 86.98(7) . 2_656 ?
O3 Zn1 O4 89.90(7) . 2_656 ?
O3 Zn1 N1 101.74(6) . . ?
O4 Zn1 Zn1 80.49(4) 2_656 2_656 ?
O4 Zn1 N1 98.36(6) 2_656 . ?
N1 Zn1 Zn1 178.25(5) . 2_656 ?
C7 O1 Zn1 129.85(12) . . ?
C7 O2 Zn1 123.48(12) . 2_656 ?
C11 O3 Zn1 127.81(12) . . ?
C11 O4 Zn1 125.63(12) . 2_656 ?
C4 N1 Zn1 120.79(12) . . ?
C5 N1 Zn1 121.62(12) . . ?
C5 N1 C4 117.59(16) . . ?
C15A N2A C16A 123.3(12) . . ?
C15A N2A C17A 119.5(10) . . ?
C17A N2A C16A 117.0(9) . . ?
C15B N2B C16B 123.5(15) . . ?
C15B N2B C17B 119.6(12) . . ?
C17B N2B C16B 116.7(12) . . ?
C2 C1 B1A 117.88(18) . . ?
C2 C1 B1B 120.3(5) . . ?
C2 C1 B2A 117.35(19) . . ?
C2 C1 B2B 119.5(5) . . ?
C2 C1 B3A 117.87(17) . . ?
C2 C1 B3B 117.8(5) . . ?
C2 C1 B4A 119.42(19) . . ?
C2 C1 B4B 118.0(5) . . ?
C2 C1 B5A 119.01(18) . . ?
C2 C1 B5B 119.7(4) . . ?
B1A C1 B5A 62.3(2) . . ?
B1B C1 B2B 62.4(11) . . ?
B1B C1 B3B 110.8(9) . . ?
B2A C1 B1A 62.0(2) . . ?
B2A C1 B3A 63.0(3) . . ?
B2A C1 B4A 113.9(2) . . ?
B2A C1 B5A 113.5(2) . . ?
B3A C1 B1A 114.1(3) . . ?
B3A C1 B4A 62.4(2) . . ?
B3A C1 B5A 113.8(2) . . ?
B3B C1 B2B 58.2(9) . . ?
B4A C1 B1A 113.3(2) . . ?
B4A C1 B5A 61.9(3) . . ?
B4B C1 B1B 113.5(8) . . ?
B4B C1 B2B 111.0(8) . . ?
B4B C1 B3B 63.3(10) . . ?
B4B C1 B5B 66.6(9) . . ?
B5B C1 B1B 58.7(9) . . ?
B5B C1 B2B 110.7(8) . . ?
B5B C1 B3B 115.9(10) . . ?
C3 C2 C1 121.33(17) . . ?
C3 C2 C6 117.01(18) . . ?
C6 C2 C1 121.65(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.78(19) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 123.03(18) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.23(18) . . ?
C6 C5 H5 118.4 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.36(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.66(17) . . ?
O1 C7 C8 116.89(16) . . ?
O2 C7 C8 117.45(16) . . ?
C9 C8 C7 120.31(16) . . ?
C10 C8 C7 120.93(16) 5_667 . ?
C10 C8 C9 118.76(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.88(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.36(18) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.84(16) . . ?
O4 C11 O3 125.50(17) . . ?
O4 C11 C12 117.65(16) . . ?
C13 C12 C11 120.51(16) . . ?
C14 C12 C11 120.82(16) 5_676 . ?
C14 C12 C13 118.67(18) 5_676 . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.23(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C14 C13 121.09(18) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.2(10) . . ?
O5 C15A H15A 116.4 . . ?
N2A C15A H15A 116.4 . . ?
O5 C15B N2B 126.5(13) . . ?
O5 C15B H15B 116.8 . . ?
N2B C15B H15B 116.8 . . ?
N2A C16A H16A 109.5 . . ?
N2A C16A H16B 109.5 . . ?
N2A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N2B C16B H16D 109.5 . . ?
N2B C16B H16E 109.5 . . ?
N2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1 B1A B1A 104.5(3) . 2_556 ?
C1 B1A H1A 124.9 . . ?
C1 B1A B2A 58.3(2) . . ?
C1 B1A B5A 58.9(2) . . ?
C1 B1A B5A 104.8(3) . 2_556 ?
B1A B1A H1A 122.3 2_556 . ?
B1A B1A B5A 59.2(4) 2_556 . ?
B2A B1A H1A 121.5 . . ?
B2A B1A B5A 107.6(3) . . ?
B5A B1A H1A 122.0 2_556 . ?
B5A B1A H1A 121.9 . . ?
B5A B1A B2A 60.2(4) 2_556 . ?
B5A B1A B5A 107.9(3) 2_556 . ?
C1 B1B H1B 124.3 . . ?
C1 B1B B2B 60.0(8) . . ?
C1 B1B B4B 106.7(11) . 2_556 ?
C1 B1B B5B 103.8(13) . 2_556 ?
B2B B1B H1B 121.4 . . ?
B4B B1B H1B 120.5 2_556 . ?
B4B B1B B2B 59.4(12) 2_556 . ?
B5B B1B C1 58.6(8) . . ?
B5B B1B H1B 123.0 2_556 . ?
B5B B1B H1B 121.2 . . ?
B5B B1B B2B 108.7(11) . . ?
B5B B1B B2B 107.7(10) 2_556 . ?
B5B B1B B5B 58.7(15) . 2_556 ?
C1 B2A B1A 59.7(2) . . ?
C1 B2A H2A 124.2 . . ?
C1 B2A B3A 58.6(2) . . ?
C1 B2A B4A 105.2(3) . 2_556 ?
C1 B2A B5A 105.5(3) . 2_556 ?
B1A B2A H2A 121.1 . . ?
B1A B2A B3A 108.6(3) . . ?
B3A B2A H2A 121.4 . . ?
B4A B2A B1A 108.3(3) 2_556 . ?
B4A B2A H2A 122.1 2_556 . ?
B4A B2A B3A 60.1(3) 2_556 . ?
B5A B2A H2A 122.1 2_556 . ?
B5A B2A B3A 108.4(3) 2_556 . ?
C1 B2B B1B 57.6(8) . . ?
C1 B2B H2B 124.6 . . ?
C1 B2B B4B 104.6(11) . 2_556 ?
B1B B2B H2B 122.6 . . ?
B3B B2B C1 59.9(8) . . ?
B3B B2B C1 106.3(13) 2_556 . ?
B3B B2B B1B 108.0(11) 2_556 . ?
B3B B2B B1B 108.2(12) . . ?
B3B B2B H2B 121.2 2_556 . ?
B3B B2B H2B 120.0 . . ?
B4B B2B B1B 59.2(12) 2_556 . ?
B4B B2B H2B 121.8 2_556 . ?
C1 B3A B2A 58.4(2) . . ?
C1 B3A B3A 105.5(3) . 2_556 ?
C1 B3A H3A 124.3 . . ?
C1 B3A B4A 104.5(3) . 2_556 ?
C1 B3A B4A 59.3(2) . . ?
B2A B3A H3A 122.1 . . ?
B3A B3A B2A 107.7(2) 2_556 . ?
B3A B3A H3A 122.1 2_556 . ?
B3A B3A B4A 59.9(4) 2_556 . ?
B4A B3A B2A 59.4(4) 2_556 . ?
B4A B3A B2A 107.6(3) . . ?
B4A B3A H3A 122.7 2_556 . ?
B4A B3A H3A 121.5 . . ?
B4A B3A B4A 107.7(3) 2_556 . ?
C1 B3B B3B 106.9(12) . 2_556 ?
C1 B3B H3B 124.0 . . ?
C1 B3B B4B 56.1(8) . . ?
B2B B3B C1 61.9(8) . . ?
B2B B3B C1 103.8(14) 2_556 . ?
B2B B3B H3B 123.4 2_556 . ?
B2B B3B H3B 120.7 . . ?
B2B B3B B4B 108.1(11) . . ?
B2B B3B B4B 60.8(14) 2_556 . ?
B3B B3B H3B 122.0 2_556 . ?
B3B B3B B4B 108.0(10) 2_556 . ?
B4B B3B H3B 122.1 . . ?
C1 B4A B2A 105.4(3) . 2_556 ?
C1 B4A B3A 104.8(3) . 2_556 ?
C1 B4A B3A 58.3(2) . . ?
C1 B4A H4A 124.6 . . ?
C1 B4A B5A 59.3(2) . . ?
B2A B4A B3A 108.5(3) 2_556 . ?
B2A B4A H4A 121.8 2_556 . ?
B2A B4A B5A 60.1(3) 2_556 . ?
B3A B4A B3A 59.9(4) 2_556 . ?
B3A B4A H4A 121.6 . . ?
B3A B4A H4A 122.1 2_556 . ?
B3A B4A B5A 108.6(3) 2_556 . ?
B5A B4A B3A 108.2(3) . . ?
B5A B4A H4A 121.1 . . ?
C1 B4B B1B 104.0(12) . 2_556 ?
C1 B4B B2B 105.3(12) . 2_556 ?
C1 B4B B3B 60.6(8) . . ?
C1 B4B H4B 124.3 . . ?
C1 B4B B5B 56.8(7) . . ?
B1B B4B B3B 107.4(10) 2_556 . ?
B1B B4B H4B 122.4 2_556 . ?
B1B B4B B5B 58.6(12) 2_556 . ?
B2B B4B B3B 58.1(12) 2_556 . ?
B2B B4B H4B 122.4 2_556 . ?
B2B B4B B5B 106.6(9) 2_556 . ?
B3B B4B H4B 122.0 . . ?
B3B B4B B5B 106.2(12) . . ?
B5B B4B H4B 123.6 . . ?
C1 B5A B1A 105.2(3) . 2_556 ?
C1 B5A B1A 58.8(2) . . ?
C1 B5A B2A 104.5(3) . 2_556 ?
C1 B5A B4A 58.8(2) . . ?
C1 B5A H5A 124.5 . . ?
B1A B5A B1A 60.1(4) 2_556 . ?
B1A B5A B4A 107.9(3) 2_556 . ?
B1A B5A H5A 121.5 . . ?
B1A B5A H5A 122.1 2_556 . ?
B2A B5A B1A 107.8(3) 2_556 . ?
B2A B5A B4A 59.5(3) 2_556 . ?
B2A B5A H5A 122.7 2_556 . ?
B4A B5A B1A 107.9(3) . . ?
B4A B5A H5A 121.7 . . ?
C1 B5B B1B 104.5(13) . 2_556 ?
C1 B5B B1B 62.7(8) . . ?
C1 B5B B4B 56.6(8) . . ?
C1 B5B B5B 110.5(11) . 2_556 ?
C1 B5B H5B 122.3 . . ?
B1B B5B B4B 59.3(14) 2_556 . ?
B1B B5B B4B 108.7(10) . . ?
B1B B5B B5B 63.5(17) . 2_556 ?
B1B B5B H5B 124.0 2_556 . ?
B1B B5B H5B 118.7 . . ?
B4B B5B H5B 123.4 . . ?
B5B B5B B4B 107.0(10) 2_556 . ?
B5B B5B H5B 120.5 2_556 . ?
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
Zn1 Zn1 2.9364(4) 2_656 ?
Zn1 O1 2.0265(13) . ?
Zn1 O2 2.0361(13) 2_656 ?
Zn1 O3 2.0245(13) . ?
Zn1 O4 2.0405(13) 2_656 ?
Zn1 N1 2.0538(17) . ?
O1 C7 1.253(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.260(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.233(8) . ?
O5 C15B 1.213(10) . ?
N1 C4 1.332(2) . ?
N1 C5 1.328(2) . ?
N2A C15A 1.286(9) . ?
N2A C16A 1.458(11) . ?
N2A C17A 1.439(9) . ?
N2B C15B 1.289(11) . ?
N2B C16B 1.465(13) . ?
N2B C17B 1.443(11) . ?
C1 C2 1.510(3) . ?
C1 B1A 1.720(4) . ?
C1 B1B 1.710(14) . ?
C1 B2A 1.694(4) . ?
C1 B2B 1.755(14) . ?
C1 B3A 1.697(4) . ?
C1 B3B 1.722(15) . ?
C1 B4A 1.714(4) . ?
C1 B4B 1.639(15) . ?
C1 B5A 1.722(4) . ?
C1 B5B 1.642(14) . ?
C2 C3 1.385(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.379(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(2) . ?
C8 C9 1.387(3) . ?
C8 C10 1.376(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.498(2) . ?
C12 C13 1.382(3) . ?
C12 C14 1.372(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C15A H15A 0.9300 . ?
C15B H15B 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B1A B1A 1.771(10) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.760(7) . ?
B1A B5A 1.780(6) . ?
B1A B5A 1.754(7) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.79(3) . ?
B1B B4B 1.75(3) 2_556 ?
B1B B5B 1.74(3) 2_556 ?
B1B B5B 1.64(2) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.773(7) . ?
B2A B4A 1.751(7) 2_556 ?
B2A B5A 1.763(6) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.71(3) 2_556 ?
B2B B3B 1.69(3) . ?
B2B B4B 1.76(3) 2_556 ?
B3A B3A 1.763(9) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.768(7) . ?
B3A B4A 1.764(7) 2_556 ?
B3B B3B 1.73(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.76(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.767(7) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.80(2) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.66(3) 2_556 ?
B5B H5B 1.1000 . ?
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
Zn1 O1 C7 O2 -8.9(3) . . . . ?
Zn1 O1 C7 C8 170.28(13) . . . . ?
Zn1 O2 C7 O1 13.1(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.04(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.0(3) . . . . ?
Zn1 O3 C11 C12 170.00(12) . . . . ?
Zn1 O4 C11 O3 13.1(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.88(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.70(17) . . . . ?
Zn1 N1 C5 C6 179.68(17) . . . . ?
O1 C7 C8 C9 -9.6(3) . . . . ?
O1 C7 C8 C10 169.85(19) . . . 5_667 ?
O2 C7 C8 C9 169.6(2) . . . . ?
O2 C7 C8 C10 -10.9(3) . . . 5_667 ?
O3 C11 C12 C13 -176.9(2) . . . . ?
O3 C11 C12 C14 3.3(3) . . . 5_676 ?
O4 C11 C12 C13 2.2(3) . . . . ?
O4 C11 C12 C14 -177.6(2) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C2 C6 C5 -179.7(2) . . . . ?
C1 B1A B2A B3A -33.5(2) . . . . ?
C1 B1A B2A B4A -97.2(4) . . . 2_556 ?
C1 B1A B2A B5A -134.4(3) . . . 2_556 ?
C1 B1A B5A B1A 134.5(2) . . . 2_556 ?
C1 B1A B5A B2A 96.5(4) . . . 2_556 ?
C1 B1A B5A B4A 33.7(2) . . . . ?
C1 B1B B2B B3B -33.5(9) . . . . ?
C1 B1B B2B B3B -98.3(16) . . . 2_556 ?
C1 B1B B2B B4B -136.6(11) . . . 2_556 ?
C1 B1B B5B B1B 97.1(15) . . . 2_556 ?
C1 B1B B5B B4B 34.1(7) . . . . ?
C1 B1B B5B B5B 134.2(8) . . . 2_556 ?
C1 B2A B3A B3A -97.6(5) . . . 2_556 ?
C1 B2A B3A B4A -34.4(2) . . . . ?
C1 B2A B3A B4A -134.9(3) . . . 2_556 ?
C1 B2B B3B B2B -96.9(15) . . . 2_556 ?
C1 B2B B3B B3B -133.5(8) . . . 2_556 ?
C1 B2B B3B B4B -32.8(8) . . . . ?
C1 B3A B4A B2A -97.1(4) . . . 2_556 ?
C1 B3A B4A B3A -134.7(2) . . . 2_556 ?
C1 B3A B4A B5A -33.34(19) . . . . ?
C1 B3B B4B B1B -96.6(14) . . . 2_556 ?
C1 B3B B4B B2B -134.9(10) . . . 2_556 ?
C1 B3B B4B B5B -35.1(7) . . . . ?
C1 B4A B5A B1A -33.7(2) . . . . ?
C1 B4A B5A B1A -97.3(4) . . . 2_556 ?
C1 B4A B5A B2A -134.2(3) . . . 2_556 ?
C1 B4B B5B B1B -137.7(10) . . . 2_556 ?
C1 B4B B5B B1B -36.6(8) . . . . ?
C1 B4B B5B B5B -103.7(18) . . . 2_556 ?
C2 C1 B1A B1A 149.3(3) . . . 2_556 ?
C2 C1 B1A B2A -107.9(2) . . . . ?
C2 C1 B1A B5A 110.0(2) . . . . ?
C2 C1 B1A B5A -147.8(3) . . . 2_556 ?
C2 C1 B1B B2B -109.7(7) . . . . ?
C2 C1 B1B B4B -147.9(9) . . . 2_556 ?
C2 C1 B1B B5B 108.5(7) . . . . ?
C2 C1 B1B B5B 147.6(9) . . . 2_556 ?
C2 C1 B2A B1A 108.7(2) . . . . ?
C2 C1 B2A B3A -109.1(2) . . . . ?
C2 C1 B2A B4A -148.6(3) . . . 2_556 ?
C2 C1 B2A B5A 148.6(3) . . . 2_556 ?
C2 C1 B2B B1B 111.0(7) . . . . ?
C2 C1 B2B B3B -147.7(10) . . . 2_556 ?
C2 C1 B2B B3B -106.2(8) . . . . ?
C2 C1 B2B B4B 148.6(9) . . . 2_556 ?
C2 C1 B3A B2A 108.3(2) . . . . ?
C2 C1 B3A B3A -150.2(3) . . . 2_556 ?
C2 C1 B3A B4A 147.3(3) . . . 2_556 ?
C2 C1 B3A B4A -110.5(2) . . . . ?
C2 C1 B3B B2B 109.1(7) . . . . ?
C2 C1 B3B B2B -148.7(10) . . . 2_556 ?
C2 C1 B3B B3B 150.1(14) . . . 2_556 ?
C2 C1 B3B B4B -109.2(7) . . . . ?
C2 C1 B4A B2A -149.4(3) . . . 2_556 ?
C2 C1 B4A B3A 147.6(3) . . . 2_556 ?
C2 C1 B4A B3A 108.1(2) . . . . ?
C2 C1 B4A B5A -109.3(2) . . . . ?
C2 C1 B4B B1B -148.8(8) . . . 2_556 ?
C2 C1 B4B B2B 147.4(8) . . . 2_556 ?
C2 C1 B4B B3B 108.9(6) . . . . ?
C2 C1 B4B B5B -112.5(6) . . . . ?
C2 C1 B5A B1A -148.1(3) . . . 2_556 ?
C2 C1 B5A B1A -108.2(2) . . . . ?
C2 C1 B5A B2A 149.6(3) . . . 2_556 ?
C2 C1 B5A B4A 109.9(2) . . . . ?
C2 C1 B5B B1B -109.5(7) . . . . ?
C2 C1 B5B B1B 146.7(9) . . . 2_556 ?
C2 C1 B5B B4B 110.0(7) . . . . ?
C2 C1 B5B B5B -152.7(14) . . . 2_556 ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C3 C2 C6 C5 -0.6(3) . . . . ?
C4 N1 C5 C6 0.2(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 180.0(2) . . . . ?
C8 C9 C10 C8 -0.5(4) . . . 5_667 ?
C10 C8 C9 C10 0.5(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 1.1(4) . . . 5_676 ?
C14 C12 C13 C14 -1.0(4) 5_676 . . . ?
C16A N2A C15A O5 175.7(12) . . . . ?
C16B N2B C15B O5 172.9(16) . . . . ?
C17A N2A C15A O5 -1(2) . . . . ?
C17B N2B C15B O5 -2(2) . . . . ?
B1A C1 C2 C3 20.8(4) . . . . ?
B1A C1 C2 C6 -160.1(3) . . . . ?
B1A C1 B2A B3A 142.1(3) . . . . ?
B1A C1 B2A B4A 102.7(3) . . . 2_556 ?
B1A C1 B2A B5A 39.8(3) . . . 2_556 ?
B1A C1 B3A B2A -36.4(3) . . . . ?
B1A C1 B3A B3A 65.1(6) . . . 2_556 ?
B1A C1 B3A B4A 104.7(3) . . . . ?
B1A C1 B3A B4A 2.6(5) . . . 2_556 ?
B1A C1 B4A B2A -3.7(4) . . . 2_556 ?
B1A C1 B4A B3A -106.1(3) . . . . ?
B1A C1 B4A B3A -66.6(5) . . . 2_556 ?
B1A C1 B4A B5A 36.5(3) . . . . ?
B1A C1 B5A B1A -39.9(3) . . . 2_556 ?
B1A C1 B5A B2A -102.2(3) . . . 2_556 ?
B1A C1 B5A B4A -141.9(3) . . . . ?
B1A B1A B2A C1 96.1(4) 2_556 . . . ?
B1A B1A B2A B3A 62.5(5) 2_556 . . . ?
B1A B1A B2A B4A -1.1(6) 2_556 . . 2_556 ?
B1A B1A B2A B5A -38.3(4) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.5(2) 2_556 . . . ?
B1A B1A B5A B2A -37.9(3) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.7(2) 2_556 . . . ?
B1A B2A B3A C1 34.0(2) . . . . ?
B1A B2A B3A B3A -63.6(5) . . . 2_556 ?
B1A B2A B3A B4A -100.9(3) . . . 2_556 ?
B1A B2A B3A B4A -0.4(3) . . . . ?
B1B C1 C2 C3 -15.5(11) . . . . ?
B1B C1 C2 C6 163.6(10) . . . . ?
B1B C1 B2B B3B 101.3(14) . . . 2_556 ?
B1B C1 B2B B3B 142.7(11) . . . . ?
B1B C1 B2B B4B 37.6(12) . . . 2_556 ?
B1B C1 B3B B2B 67.2(18) . . . 2_556 ?
B1B C1 B3B B2B -35.0(12) . . . . ?
B1B C1 B3B B3B 6(2) . . . 2_556 ?
B1B C1 B3B B4B 106.7(10) . . . . ?
B1B C1 B4B B1B 0.0(12) . . . 2_556 ?
B1B C1 B4B B2B -63.8(14) . . . 2_556 ?
B1B C1 B4B B3B -102.4(10) . . . . ?
B1B C1 B4B B5B 36.3(9) . . . . ?
B1B C1 B5B B1B -103.8(12) . . . 2_556 ?
B1B C1 B5B B4B -140.5(9) . . . . ?
B1B C1 B5B B5B -43.3(17) . . . 2_556 ?
B1B B2B B3B C1 32.6(8) . . . . ?
B1B B2B B3B B2B -64.3(16) . . . 2_556 ?
B1B B2B B3B B3B -100.9(10) . . . 2_556 ?
B1B B2B B3B B4B -0.2(14) . . . . ?
B1B B4B B5B C1 137.7(10) 2_556 . . . ?
B1B B4B B5B B1B 101.1(10) 2_556 . . . ?
B1B B4B B5B B5B 33.9(16) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.3(3) . . . . ?
B2A C1 C2 C6 128.8(3) . . . . ?
B2A C1 B1A B1A -102.8(4) . . . 2_556 ?
B2A C1 B1A B5A -142.1(3) . . . . ?
B2A C1 B1A B5A -39.9(3) . . . 2_556 ?
B2A C1 B3A B3A 101.5(4) . . . 2_556 ?
B2A C1 B3A B4A 39.0(3) . . . 2_556 ?
B2A C1 B3A B4A 141.2(2) . . . . ?
B2A C1 B4A B2A 64.8(4) . . . 2_556 ?
B2A C1 B4A B3A -37.7(3) . . . . ?
B2A C1 B4A B3A 1.8(4) . . . 2_556 ?
B2A C1 B4A B5A 104.9(3) . . . . ?
B2A C1 B5A B1A 36.3(3) . . . . ?
B2A C1 B5A B1A -3.6(4) . . . 2_556 ?
B2A C1 B5A B2A -66.0(3) . . . 2_556 ?
B2A C1 B5A B4A -105.6(3) . . . . ?
B2A B1A B5A C1 -33.2(2) . . . . ?
B2A B1A B5A B1A 101.2(3) . . . 2_556 ?
B2A B1A B5A B2A 63.3(4) . . . 2_556 ?
B2A B1A B5A B4A 0.5(3) . . . . ?
B2A B3A B4A C1 34.1(2) . . . . ?
B2A B3A B4A B2A -63.0(4) . . . 2_556 ?
B2A B3A B4A B3A -100.6(3) . . . 2_556 ?
B2A B3A B4A B5A 0.7(3) . . . . ?
B2A B4A B5A C1 134.2(3) 2_556 . . . ?
B2A B4A B5A B1A 100.5(3) 2_556 . . . ?
B2A B4A B5A B1A 36.9(4) 2_556 . . 2_556 ?
B2B C1 C2 C3 -88.9(10) . . . . ?
B2B C1 C2 C6 90.2(10) . . . . ?
B2B C1 B1B B4B -38.1(13) . . . 2_556 ?
B2B C1 B1B B5B -141.8(10) . . . . ?
B2B C1 B1B B5B -102.7(13) . . . 2_556 ?
B2B C1 B3B B2B 102.2(13) . . . 2_556 ?
B2B C1 B3B B3B 41.0(16) . . . 2_556 ?
B2B C1 B3B B4B 141.7(10) . . . . ?
B2B C1 B4B B1B 68.0(13) . . . 2_556 ?
B2B C1 B4B B2B 4.2(12) . . . 2_556 ?
B2B C1 B4B B3B -34.3(9) . . . . ?
B2B C1 B4B B5B 104.3(9) . . . . ?
B2B C1 B5B B1B 35.9(11) . . . . ?
B2B C1 B5B B1B -67.9(17) . . . 2_556 ?
B2B C1 B5B B4B -104.7(10) . . . . ?
B2B C1 B5B B5B -7(2) . . . 2_556 ?
B2B B1B B5B C1 -34.4(8) . . . . ?
B2B B1B B5B B1B 62.6(16) . . . 2_556 ?
B2B B1B B5B B4B -0.4(13) . . . . ?
B2B B1B B5B B5B 99.7(9) . . . 2_556 ?
B2B B3B B4B C1 134.9(10) 2_556 . . . ?
B2B B3B B4B C1 35.1(9) . . . . ?
B2B B3B B4B B1B -61.5(17) . . . 2_556 ?
B2B B3B B4B B1B 38.3(14) 2_556 . . 2_556 ?
B2B B3B B4B B2B -99.8(12) . . . 2_556 ?
B2B B3B B4B B5B 99.8(11) 2_556 . . . ?
B2B B3B B4B B5B 0.0(13) . . . . ?
B2B B4B B5B C1 97.6(14) 2_556 . . . ?
B2B B4B B5B B1B 61.0(16) 2_556 . . . ?
B2B B4B B5B B1B -40.0(13) 2_556 . . 2_556 ?
B2B B4B B5B B5B -6(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.6(3) . . . . ?
B3A C1 C2 C6 56.5(4) . . . . ?
B3A C1 B1A B1A -66.0(6) . . . 2_556 ?
B3A C1 B1A B2A 36.8(3) . . . . ?
B3A C1 B1A B5A -105.3(3) . . . . ?
B3A C1 B1A B5A -3.1(5) . . . 2_556 ?
B3A C1 B2A B1A -142.1(3) . . . . ?
B3A C1 B2A B4A -39.5(3) . . . 2_556 ?
B3A C1 B2A B5A -102.3(3) . . . 2_556 ?
B3A C1 B4A B2A 102.5(3) . . . 2_556 ?
B3A C1 B4A B3A 39.5(3) . . . 2_556 ?
B3A C1 B4A B5A 142.6(2) . . . . ?
B3A C1 B5A B1A 66.0(5) . . . 2_556 ?
B3A C1 B5A B1A 105.8(3) . . . . ?
B3A C1 B5A B2A 3.6(4) . . . 2_556 ?
B3A C1 B5A B4A -36.0(3) . . . . ?
B3A B3A B4A C1 134.7(2) 2_556 . . . ?
B3A B3A B4A B2A 37.6(3) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.4(2) 2_556 . . . ?
B3A B4A B5A C1 96.5(4) 2_556 . . . ?
B3A B4A B5A C1 33.0(2) . . . . ?
B3A B4A B5A B1A -0.8(3) . . . . ?
B3A B4A B5A B1A -64.3(4) . . . 2_556 ?
B3A B4A B5A B1A 62.7(4) 2_556 . . . ?
B3A B4A B5A B1A -0.8(6) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.2(3) . . . 2_556 ?
B3A B4A B5A B2A -37.7(4) 2_556 . . 2_556 ?
B3B C1 C2 C3 -156.1(11) . . . . ?
B3B C1 C2 C6 23.0(11) . . . . ?
B3B C1 B1B B2B 33.4(11) . . . . ?
B3B C1 B1B B4B -4.8(17) . . . 2_556 ?
B3B C1 B1B B5B -69.3(17) . . . 2_556 ?
B3B C1 B1B B5B -108.4(13) . . . . ?
B3B C1 B2B B1B -142.7(11) . . . . ?
B3B C1 B2B B3B -41.5(11) . . . 2_556 ?
B3B C1 B2B B4B -105.2(13) . . . 2_556 ?
B3B C1 B4B B1B 102.3(12) . . . 2_556 ?
B3B C1 B4B B2B 38.5(10) . . . 2_556 ?
B3B C1 B4B B5B 138.7(9) . . . . ?
B3B C1 B5B B1B 99.6(13) . . . . ?
B3B C1 B5B B1B -4(2) . . . 2_556 ?
B3B C1 B5B B4B -41.0(12) . . . . ?
B3B C1 B5B B5B 56(3) . . . 2_556 ?
B3B B2B B3B C1 133.5(8) 2_556 . . . ?
B3B B2B B3B B2B 36.6(17) 2_556 . . 2_556 ?
B3B B2B B3B B4B 100.7(11) 2_556 . . . ?
B3B B3B B4B C1 98.6(19) 2_556 . . . ?
B3B B3B B4B B1B 2(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.3(16) 2_556 . . 2_556 ?
B3B B3B B4B B5B 63(2) 2_556 . . . ?
B3B B4B B5B C1 36.8(8) . . . . ?
B3B B4B B5B B1B 0.2(13) . . . . ?
B3B B4B B5B B1B -100.8(11) . . . 2_556 ?
B3B B4B B5B B5B -66.9(19) . . . 2_556 ?
B4A C1 C2 C3 165.0(3) . . . . ?
B4A C1 C2 C6 -15.9(4) . . . . ?
B4A C1 B1A B1A 2.9(5) . . . 2_556 ?
B4A C1 B1A B2A 105.8(3) . . . . ?
B4A C1 B1A B5A 65.9(5) . . . 2_556 ?
B4A C1 B1A B5A -36.4(3) . . . . ?
B4A C1 B2A B1A -104.7(3) . . . . ?
B4A C1 B2A B3A 37.5(3) . . . . ?
B4A C1 B2A B4A -2.0(3) . . . 2_556 ?
B4A C1 B2A B5A -64.9(4) . . . 2_556 ?
B4A C1 B3A B2A -141.2(2) . . . . ?
B4A C1 B3A B3A -39.6(4) . . . 2_556 ?
B4A C1 B3A B4A -102.2(3) . . . 2_556 ?
B4A C1 B5A B1A 102.0(4) . . . 2_556 ?
B4A C1 B5A B1A 141.9(3) . . . . ?
B4A C1 B5A B2A 39.6(3) . . . 2_556 ?
B4A B2A B3A C1 134.9(3) 2_556 . . . ?
B4A B2A B3A B3A 37.3(4) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.5(3) 2_556 . . . ?
B4A B3A B4A C1 96.7(4) 2_556 . . . ?
B4A B3A B4A B2A -0.4(7) 2_556 . . 2_556 ?
B4A B3A B4A B3A -38.0(4) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.4(4) 2_556 . . . ?
B4B C1 C2 C3 131.1(9) . . . . ?
B4B C1 C2 C6 -49.9(9) . . . . ?
B4B C1 B1B B2B 102.3(9) . . . . ?
B4B C1 B1B B4B 64.2(14) . . . 2_556 ?
B4B C1 B1B B5B -39.5(10) . . . . ?
B4B C1 B1B B5B -0.4(15) . . . 2_556 ?
B4B C1 B2B B1B -106.4(8) . . . . ?
B4B C1 B2B B3B 36.4(11) . . . . ?
B4B C1 B2B B3B -5.1(15) . . . 2_556 ?
B4B C1 B2B B4B -68.8(13) . . . 2_556 ?
B4B C1 B3B B2B -141.7(10) . . . . ?
B4B C1 B3B B2B -39.5(13) . . . 2_556 ?
B4B C1 B3B B3B -100.7(18) . . . 2_556 ?
B4B C1 B5B B1B 36.8(12) . . . 2_556 ?
B4B C1 B5B B1B 140.5(9) . . . . ?
B4B C1 B5B B5B 97.3(18) . . . 2_556 ?
B4B B1B B2B C1 136.6(11) 2_556 . . . ?
B4B B1B B2B B3B 103.1(13) 2_556 . . . ?
B4B B1B B2B B3B 38.3(14) 2_556 . . 2_556 ?
B4B B1B B5B C1 -97.7(14) 2_556 . . . ?
B4B B1B B5B B1B -1(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -63.7(16) 2_556 . . . ?
B4B B1B B5B B5B 36.4(13) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.6(13) 2_556 . . . ?
B4B B2B B3B B2B -1(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -37.9(12) 2_556 . . 2_556 ?
B4B B2B B3B B4B 62.8(16) 2_556 . . . ?
B5A C1 C2 C3 92.8(3) . . . . ?
B5A C1 C2 C6 -88.1(3) . . . . ?
B5A C1 B1A B1A 39.3(4) . . . 2_556 ?
B5A C1 B1A B2A 142.1(3) . . . . ?
B5A C1 B1A B5A 102.2(3) . . . 2_556 ?
B5A C1 B2A B1A -36.4(3) . . . . ?
B5A C1 B2A B3A 105.8(3) . . . . ?
B5A C1 B2A B4A 66.3(4) . . . 2_556 ?
B5A C1 B2A B5A 3.5(3) . . . 2_556 ?
B5A C1 B3A B2A -105.3(3) . . . . ?
B5A C1 B3A B3A -3.8(5) . . . 2_556 ?
B5A C1 B3A B4A 35.8(3) . . . . ?
B5A C1 B3A B4A -66.3(5) . . . 2_556 ?
B5A C1 B4A B2A -40.2(3) . . . 2_556 ?
B5A C1 B4A B3A -142.6(2) . . . . ?
B5A C1 B4A B3A -103.1(4) . . . 2_556 ?
B5A B1A B2A C1 134.4(3) 2_556 . . . ?
B5A B1A B2A C1 33.5(2) . . . . ?
B5A B1A B2A B3A 0.0(3) . . . . ?
B5A B1A B2A B3A 100.9(3) 2_556 . . . ?
B5A B1A B2A B4A -63.7(4) . . . 2_556 ?
B5A B1A B2A B4A 37.2(4) 2_556 . . 2_556 ?
B5A B1A B2A B5A -100.9(3) . . . 2_556 ?
B5A B1A B5A C1 -96.8(4) 2_556 . . . ?
B5A B1A B5A B1A 37.6(5) 2_556 . . 2_556 ?
B5A B1A B5A B2A -0.3(7) 2_556 . . 2_556 ?
B5A B1A B5A B4A -63.1(4) 2_556 . . . ?
B5A B2A B3A C1 97.3(4) 2_556 . . . ?
B5A B2A B3A B3A -0.3(6) 2_556 . . 2_556 ?
B5A B2A B3A B4A -37.6(3) 2_556 . . 2_556 ?
B5A B2A B3A B4A 62.9(4) 2_556 . . . ?
B5B C1 C2 C3 53.4(11) . . . . ?
B5B C1 C2 C6 -127.5(11) . . . . ?
B5B C1 B1B B2B 141.8(9) . . . . ?
B5B C1 B1B B4B 103.7(13) . . . 2_556 ?
B5B C1 B1B B5B 39.1(10) . . . 2_556 ?
B5B C1 B2B B1B -34.4(10) . . . . ?
B5B C1 B2B B3B 108.3(13) . . . . ?
B5B C1 B2B B3B 66.9(17) . . . 2_556 ?
B5B C1 B2B B4B 3.2(16) . . . 2_556 ?
B5B C1 B3B B2B -99.3(13) . . . . ?
B5B C1 B3B B2B 3(2) . . . 2_556 ?
B5B C1 B3B B3B -58(3) . . . 2_556 ?
B5B C1 B3B B4B 42.4(12) . . . . ?
B5B C1 B4B B1B -36.3(10) . . . 2_556 ?
B5B C1 B4B B2B -100.1(12) . . . 2_556 ?
B5B C1 B4B B3B -138.7(9) . . . . ?
B5B B1B B2B C1 33.9(8) . . . . ?
B5B B1B B2B C1 96.0(16) 2_556 . . . ?
B5B B1B B2B B3B 0.4(13) . . . . ?
B5B B1B B2B B3B -2(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 62.5(17) 2_556 . . . ?
B5B B1B B2B B3B -64.4(17) . . . 2_556 ?
B5B B1B B2B B4B -40.6(13) 2_556 . . 2_556 ?
B5B B1B B2B B4B -102.7(12) . . . 2_556 ?
B5B B1B B5B C1 -134.2(8) 2_556 . . . ?
B5B B1B B5B B1B -37.1(16) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.1(10) 2_556 . . . ?
