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#$Date: 2024-10-06 09:12:53 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133710.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_7133710
loop_
_publ_author_name
'Mahawar, Pritam'
'Rajeshkumar, Thayalan'
'Spaniol, Thomas P.'
'Maron, Laurent'
'Okuda, Jun'
_publ_section_title
;
 Hypervalent zinc(I) complexes with an NNNN-macrocycle: C-H bond
 activation across the zinc(I)-zinc(I) bond.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11359
_journal_page_last               11362
_journal_paper_doi               10.1039/d4cc04266b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C32 H36 B), 2(C20 H33 N4 Zn), C4 H8 O'
_chemical_formula_sum            'C108 H146 B2 N8 O Zn2'
_chemical_formula_weight         1724.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.899(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.617(2)
_cell_length_b                   23.399(3)
_cell_length_c                   18.517(3)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      3.98
_cell_volume                     4840.9(13)
_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_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
 3330 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58053
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.874
_diffrn_reflns_theta_min         3.956
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0336
_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)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7236
_reflns_number_total             9198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04266b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7133709--7133712.cif.'
_cod_database_code               7133710
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.788
_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. Others
 Fixed Sof: O1(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5)
 C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C53(H53A,H53B), C54(H54A,H54B),
  C55(H55A,H55B), C56(H56A,H56B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C22(H22), C24(H24), C26(H26),
 C30(H30), C32(H32), C34(H34), C38(H38), C40(H40), C42(H42), C46(H46), C48(H48),
  C50(H50)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn 0.02439(2) 0.86151(2) 0.50681(2) 0.02335(7) Uani 1 1 d . . . . .
N1 N -0.10644(12) 0.86501(6) 0.39408(8) 0.0294(3) Uani 1 1 d . . . . .
N2 N -0.06941(12) 0.78018(6) 0.50879(7) 0.0253(3) Uani 1 1 d . . . . .
N3 N 0.18111(12) 0.80702(6) 0.55530(7) 0.0267(3) Uani 1 1 d . . . . .
N4 N 0.14255(12) 0.89223(6) 0.44151(8) 0.0283(3) Uani 1 1 d . . . . .
C1 C -0.00703(15) 0.91157(7) 0.58368(10) 0.0309(3) Uani 1 1 d . . . . .
C2 C -0.02279(16) 0.93194(7) 0.64012(10) 0.0319(4) Uani 1 1 d . . . . .
C3 C -0.04162(17) 0.95515(7) 0.70812(10) 0.0319(4) Uani 1 1 d . . . . .
C4 C 0.05545(18) 0.97569(8) 0.76499(10) 0.0370(4) Uani 1 1 d . . . . .
H4 H 0.133955 0.973923 0.758904 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0376(2) 0.99853(9) 0.82994(11) 0.0443(5) Uani 1 1 d . . . . .
H5 H 0.103828 1.012989 0.867833 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0760(2) 1.00048(9) 0.84016(12) 0.0474(5) Uani 1 1 d . . . . .
H6 H -0.087914 1.016182 0.884877 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1717(2) 0.97947(9) 0.78493(14) 0.0510(5) Uani 1 1 d . . . . .
H7 H -0.249549 0.979889 0.792259 0.061 Uiso 1 1 calc R U . . .
C8 C -0.15533(19) 0.95771(8) 0.71869(12) 0.0423(4) Uani 1 1 d . . . . .
H8 H -0.222312 0.944484 0.680361 0.051 Uiso 1 1 calc R U . . .
C9 C -0.18626(15) 0.81431(8) 0.38495(9) 0.0324(4) Uani 1 1 d . . . . .
H9A H -0.214098 0.803845 0.331157 0.039 Uiso 1 1 calc R U . . .
H9B H -0.257379 0.823834 0.402260 0.039 Uiso 1 1 calc R U . . .
C10 C -0.12144(15) 0.76411(7) 0.42949(9) 0.0303(3) Uani 1 1 d . . . . .
H10A H -0.178100 0.732023 0.426471 0.036 Uiso 1 1 calc R U . . .
H10B H -0.057005 0.751184 0.407700 0.036 Uiso 1 1 calc R U . . .
C11 C 0.01948(15) 0.73677(7) 0.54780(9) 0.0292(3) Uani 1 1 d . . . . .
H11A H -0.008741 0.698191 0.529079 0.035 Uiso 1 1 calc R U . . .
H11B H 0.027104 0.737895 0.602353 0.035 Uiso 1 1 calc R U . . .
C12 C 0.14108(15) 0.74799(7) 0.53445(9) 0.0285(3) Uani 1 1 d . . . . .
H12A H 0.200488 0.720833 0.564548 0.034 Uiso 1 1 calc R U . . .
H12B H 0.135876 0.741598 0.480795 0.034 Uiso 1 1 calc R U . . .
C13 C 0.27877(14) 0.82255(8) 0.52096(10) 0.0314(4) Uani 1 1 d . . . . .
H13A H 0.329031 0.788570 0.519853 0.038 Uiso 1 1 calc R U . . .
H13B H 0.330143 0.852322 0.551747 0.038 Uiso 1 1 calc R U . . .
C14 C 0.22669(15) 0.84459(7) 0.44190(10) 0.0306(3) Uani 1 1 d . . . . .
H14A H 0.292121 0.858004 0.421319 0.037 Uiso 1 1 calc R U . . .
H14B H 0.184080 0.813249 0.409498 0.037 Uiso 1 1 calc R U . . .
C15 C 0.07057(16) 0.90395(8) 0.36321(10) 0.0337(4) Uani 1 1 d . . . . .
H15A H 0.121783 0.899797 0.328701 0.040 Uiso 1 1 calc R U . . .
H15B H 0.040526 0.943740 0.359510 0.040 Uiso 1 1 calc R U . . .
C16 C -0.03384(16) 0.86315(8) 0.34023(9) 0.0330(4) Uani 1 1 d . . . . .
H16A H -0.084305 0.873518 0.289607 0.040 Uiso 1 1 calc R U . . .
H16B H -0.003681 0.823826 0.337810 0.040 Uiso 1 1 calc R U . . .
C17 C -0.17890(17) 0.91797(8) 0.38382(11) 0.0400(4) Uani 1 1 d . . . . .
H17A H -0.223522 0.919554 0.421670 0.060 Uiso 1 1 calc R U . . .
H17B H -0.235164 0.918158 0.333548 0.060 Uiso 1 1 calc R U . . .
H17C H -0.125962 0.951253 0.389450 0.060 Uiso 1 1 calc R U . . .
C18 C -0.16449(14) 0.78610(7) 0.54754(9) 0.0293(3) Uani 1 1 d . . . . .
H18A H -0.128561 0.796955 0.600008 0.044 Uiso 1 1 calc R U . . .
H18B H -0.206579 0.749599 0.545704 0.044 Uiso 1 1 calc R U . . .
H18C H -0.221307 0.815651 0.522590 0.044 Uiso 1 1 calc R U . . .
C19 C 0.22277(16) 0.81356(8) 0.63772(9) 0.0353(4) Uani 1 1 d . . . . .
H19A H 0.241390 0.853808 0.650285 0.053 Uiso 1 1 calc R U . . .
H19B H 0.294758 0.790358 0.657507 0.053 Uiso 1 1 calc R U . . .
H19C H 0.159798 0.800842 0.660055 0.053 Uiso 1 1 calc R U . . .
C20 C 0.20828(17) 0.94427(8) 0.47429(11) 0.0383(4) Uani 1 1 d . . . . .
H20A H 0.151627 0.975823 0.471087 0.057 Uiso 1 1 calc R U . . .
H20B H 0.266104 0.954298 0.446506 0.057 Uiso 1 1 calc R U . . .
H20C H 0.250727 0.937222 0.527035 0.057 Uiso 1 1 calc R U . . .
O1 O 0.3634(4) 0.4987(2) 0.4947(3) 0.0979(18) Uani 0.5 1 d . . P A -1
C53 C 0.4713(8) 0.5169(3) 0.5528(6) 0.084(3) Uani 0.5 1 d . . P A -1
H53A H 0.470403 0.558849 0.559121 0.100 Uiso 0.5 1 calc R U P A -1
H53B H 0.472376 0.498891 0.601421 0.100 Uiso 0.5 1 calc R U P A -1
C54 C 0.5705(9) 0.5012(5) 0.5326(5) 0.091(4) Uani 0.5 1 d . . P A -1
H54A H 0.591048 0.460790 0.545677 0.109 Uiso 0.5 1 calc R U P A -1
H54B H 0.639573 0.525555 0.557683 0.109 Uiso 0.5 1 calc R U P A -1
C55 C 0.5355(7) 0.5101(3) 0.4451(5) 0.071(2) Uani 0.5 1 d . . P A -1
H55A H 0.557353 0.548577 0.430937 0.086 Uiso 0.5 1 calc R U P A -1
H55B H 0.570453 0.480467 0.419302 0.086 Uiso 0.5 1 calc R U P A -1
C56 C 0.4019(10) 0.5031(4) 0.4312(6) 0.086(4) Uani 0.5 1 d . . P A -1
H56A H 0.361556 0.536206 0.401548 0.103 Uiso 0.5 1 calc R U P A -1
H56B H 0.376468 0.468394 0.400330 0.103 Uiso 0.5 1 calc R U P A -1
C21 C 0.31621(14) 0.68969(6) 0.39221(8) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.21381(14) 0.70952(7) 0.33768(8) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.223832 0.738183 0.303573 0.029 Uiso 1 1 calc R U . . .
C23 C 0.09893(14) 0.68919(7) 0.33137(9) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.08178(15) 0.64906(7) 0.38323(9) 0.0277(3) Uani 1 1 d . . . . .
H24 H 0.003813 0.634832 0.379618 0.033 Uiso 1 1 calc R U . . .
C25 C 0.17893(15) 0.62990(7) 0.44020(9) 0.0265(3) Uani 1 1 d . . . . .
C26 C 0.29356(14) 0.64969(6) 0.44291(9) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.359441 0.635279 0.481068 0.030 Uiso 1 1 calc R U . . .
C27 C -0.00591(15) 0.70701(8) 0.26682(9) 0.0313(3) Uani 1 1 d . . . . .
H27A H 0.012381 0.743427 0.246265 0.047 Uiso 1 1 calc R U . . .
H27B H -0.077251 0.711466 0.284836 0.047 Uiso 1 1 calc R U . . .
H27C H -0.020782 0.677694 0.227555 0.047 Uiso 1 1 calc R U . . .
C28 C 0.16109(16) 0.58854(8) 0.49897(10) 0.0329(4) Uani 1 1 d . . . . .
H28A H 0.154838 0.609850 0.543300 0.049 Uiso 1 1 calc R U . . .
H28B H 0.229401 0.562342 0.513204 0.049 Uiso 1 1 calc R U . . .
H28C H 0.087474 0.566629 0.478483 0.049 Uiso 1 1 calc R U . . .
C29 C 0.46232(13) 0.77559(6) 0.37395(9) 0.0226(3) Uani 1 1 d . . . . .
C30 C 0.51521(13) 0.81366(7) 0.43167(9) 0.0234(3) Uani 1 1 d . . . . .
H30 H 0.552726 0.798561 0.480027 0.028 Uiso 1 1 calc R U . . .
C31 C 0.51558(14) 0.87290(7) 0.42169(9) 0.0265(3) Uani 1 1 d . . . . .
C32 C 0.46122(15) 0.89540(7) 0.35103(10) 0.0289(3) Uani 1 1 d . . . . .
H32 H 0.460085 0.935599 0.343665 0.035 Uiso 1 1 calc R U . . .
C33 C 0.40836(15) 0.85958(7) 0.29089(9) 0.0297(3) Uani 1 1 d . . . . .
C34 C 0.41132(14) 0.80094(7) 0.30358(9) 0.0262(3) Uani 1 1 d . . . . .
H34 H 0.376851 0.776575 0.262274 0.031 Uiso 1 1 calc R U . . .
C35 C 0.56930(16) 0.91250(8) 0.48649(10) 0.0346(4) Uani 1 1 d . . . . .
H35A H 0.572617 0.951390 0.467518 0.052 Uiso 1 1 calc R U . . .
H35B H 0.650400 0.899651 0.512384 0.052 Uiso 1 1 calc R U . . .
H35C H 0.519768 0.912175 0.521655 0.052 Uiso 1 1 calc R U . . .
C36 C 0.34706(19) 0.88370(8) 0.21416(11) 0.0412(4) Uani 1 1 d . . . . .
H36A H 0.265859 0.895927 0.212910 0.062 Uiso 1 1 calc R U . . .
H36B H 0.343051 0.854249 0.175915 0.062 Uiso 1 1 calc R U . . .
H36C H 0.392588 0.916534 0.203958 0.062 Uiso 1 1 calc R U . . .
C37 C 0.55679(14) 0.68252(6) 0.45899(8) 0.0232(3) Uani 1 1 d . . . . .
C38 C 0.65539(14) 0.65105(7) 0.45148(9) 0.0260(3) Uani 1 1 d . . . . .
H38 H 0.663021 0.644610 0.402351 0.031 Uiso 1 1 calc R U . . .
C39 C 0.74336(15) 0.62855(7) 0.51233(10) 0.0289(3) Uani 1 1 d . . . . .
C40 C 0.73203(15) 0.63718(7) 0.58413(9) 0.0300(3) Uani 1 1 d . . . . .
H40 H 0.790905 0.622210 0.626061 0.036 Uiso 1 1 calc R U . . .
C41 C 0.63548(15) 0.66750(7) 0.59552(9) 0.0282(3) Uani 1 1 d . . . . .
C42 C 0.55131(14) 0.69052(6) 0.53343(9) 0.0246(3) Uani 1 1 d . . . . .
H42 H 0.487472 0.712560 0.541761 0.029 Uiso 1 1 calc R U . . .
C43 C 0.84357(17) 0.59282(8) 0.49883(10) 0.0374(4) Uani 1 1 d . . . . .
H43A H 0.914209 0.596030 0.542082 0.056 Uiso 1 1 calc R U . . .
H43B H 0.863355 0.606443 0.453626 0.056 Uiso 1 1 calc R U . . .
H43C H 0.818248 0.552767 0.492003 0.056 Uiso 1 1 calc R U . . .
C44 C 0.61988(18) 0.67292(9) 0.67352(10) 0.0399(4) Uani 1 1 d . . . . .
H44A H 0.603907 0.635152 0.691523 0.060 Uiso 1 1 calc R U . . .
H44B H 0.552502 0.698455 0.672275 0.060 Uiso 1 1 calc R U . . .
H44C H 0.693098 0.688667 0.707388 0.060 Uiso 1 1 calc R U . . .
C45 C 0.46903(13) 0.67084(6) 0.31168(8) 0.0227(3) Uani 1 1 d . . . . .
C46 C 0.54844(14) 0.68858(7) 0.27102(8) 0.0259(3) Uani 1 1 d . . . . .
H46 H 0.587625 0.724347 0.283263 0.031 Uiso 1 1 calc R U . . .
C47 C 0.57269(15) 0.65637(8) 0.21358(9) 0.0289(3) Uani 1 1 d . . . . .
C48 C 0.51591(15) 0.60367(8) 0.19588(9) 0.0316(4) Uani 1 1 d . . . . .
H48 H 0.532410 0.580821 0.157488 0.038 Uiso 1 1 calc R U . . .
C49 C 0.43575(15) 0.58425(7) 0.23360(10) 0.0322(4) Uani 1 1 d . . . . .
C50 C 0.41302(14) 0.61808(7) 0.29041(9) 0.0272(3) Uani 1 1 d . . . . .
H50 H 0.357230 0.604711 0.315661 0.033 Uiso 1 1 calc R U . . .
C51 C 0.65749(17) 0.67795(9) 0.17070(10) 0.0373(4) Uani 1 1 d . . . . .
H51A H 0.697464 0.645449 0.154491 0.056 Uiso 1 1 calc R U . . .
H51B H 0.717555 0.702915 0.203211 0.056 Uiso 1 1 calc R U . . .
H51C H 0.612438 0.699476 0.126599 0.056 Uiso 1 1 calc R U . . .
C52 C 0.36996(19) 0.52821(9) 0.21247(13) 0.0480(5) Uani 1 1 d . . . . .
H52A H 0.379740 0.504710 0.257552 0.072 Uiso 1 1 calc R U . . .
H52B H 0.402847 0.507878 0.176324 0.072 Uiso 1 1 calc R U . . .
H52C H 0.284706 0.535787 0.189846 0.072 Uiso 1 1 calc R U . . .
B1 B 0.45232(15) 0.70592(7) 0.38540(9) 0.0218(3) Uani 1 1 d . . . . .
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
N2 Zn1 N1 80.38(5) . . ?
N2 Zn1 N3 81.38(5) . . ?
N3 Zn1 N1 132.90(5) . . ?
N4 Zn1 N1 80.77(6) . . ?
N4 Zn1 N2 133.13(5) . . ?
N4 Zn1 N3 80.89(5) . . ?
C1 Zn1 N1 116.51(6) . . ?
C1 Zn1 N2 108.33(6) . . ?
C1 Zn1 N3 110.41(6) . . ?
C1 Zn1 N4 118.50(6) . . ?
C9 N1 Zn1 108.80(10) . . ?
C16 N1 Zn1 105.30(10) . . ?
C16 N1 C9 110.77(14) . . ?
C16 N1 C17 110.41(14) . . ?
C17 N1 Zn1 111.70(11) . . ?
C17 N1 C9 109.78(14) . . ?
C10 N2 Zn1 105.89(10) . . ?
C10 N2 C11 110.49(13) . . ?
C10 N2 C18 110.48(13) . . ?
C11 N2 Zn1 108.55(10) . . ?
C18 N2 Zn1 111.50(10) . . ?
C18 N2 C11 109.86(13) . . ?
C12 N3 Zn1 105.62(9) . . ?
C12 N3 C13 109.82(13) . . ?
C12 N3 C19 110.99(13) . . ?
C13 N3 Zn1 109.02(10) . . ?
C19 N3 Zn1 111.19(11) . . ?
C19 N3 C13 110.09(13) . . ?
C14 N4 Zn1 105.28(10) . . ?
C14 N4 C15 109.73(13) . . ?
C15 N4 Zn1 109.24(10) . . ?
C20 N4 Zn1 112.11(11) . . ?
C20 N4 C14 110.63(14) . . ?
C20 N4 C15 109.75(14) . . ?
C2 C1 Zn1 166.01(16) . . ?
C1 C2 C3 178.87(18) . . ?
C4 C3 C2 120.16(17) . . ?
C8 C3 C2 121.13(17) . . ?
C8 C3 C4 118.71(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.35(19) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.50(19) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.4(2) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.85(13) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N2 C10 C9 110.61(14) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.80(13) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N3 C12 C11 111.05(13) . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
N3 C13 C14 110.29(13) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 C13 110.46(14) . . ?
N4 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 C16 110.59(14) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N1 C16 C15 110.82(14) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C56 O1 C53 101.1(7) . . ?
O1 C53 H53A 109.7 . . ?
O1 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 O1 109.7(8) . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C53 C54 C55 104.5(9) . . ?
H54A C54 H54B 108.9 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C54 C55 H55A 112.3 . . ?
C54 C55 H55B 112.3 . . ?
H55A C55 H55B 109.9 . . ?
C56 C55 C54 97.2(8) . . ?
C56 C55 H55A 112.3 . . ?
C56 C55 H55B 112.3 . . ?
O1 C56 C55 115.0(8) . . ?
O1 C56 H56A 108.5 . . ?
O1 C56 H56B 108.5 . . ?
C55 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C22 C21 B1 120.19(13) . . ?
C26 C21 C22 115.02(14) . . ?
C26 C21 B1 124.07(14) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.28(15) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.12(15) . . ?
C22 C23 C27 121.22(15) . . ?
C24 C23 C27 119.56(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.96(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.18(15) . . ?
C24 C25 C28 120.61(15) . . ?
C26 C25 C28 120.21(15) . . ?
C21 C26 H26 118.3 . . ?
C25 C26 C21 123.33(15) . . ?
C25 C26 H26 118.3 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 115.16(14) . . ?
C30 C29 B1 124.22(13) . . ?
C34 C29 B1 120.57(13) . . ?
C29 C30 H30 118.4 . . ?
C29 C30 C31 123.17(14) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C35 121.26(15) . . ?
C32 C31 C30 118.84(15) . . ?
C32 C31 C35 119.85(15) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.71(15) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C36 121.11(16) . . ?
C34 C33 C32 118.22(15) . . ?
C34 C33 C36 120.66(16) . . ?
C29 C34 H34 118.1 . . ?
C33 C34 C29 123.86(15) . . ?
C33 C34 H34 118.1 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.10(14) . . ?
C38 C37 B1 121.94(14) . . ?
C42 C37 B1 122.91(14) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.67(15) . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C43 120.08(16) . . ?
C40 C39 C38 118.48(15) . . ?
C40 C39 C43 121.33(15) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.80(15) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 118.91(15) . . ?
C40 C41 C44 120.07(15) . . ?
C42 C41 C44 120.97(16) . . ?
C37 C42 H42 118.5 . . ?
C41 C42 C37 122.99(15) . . ?
C41 C42 H42 118.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 B1 122.71(14) . . ?
C50 C45 C46 115.64(14) . . ?
C50 C45 B1 121.36(14) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 C45 123.31(15) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C48 118.43(16) . . ?
C46 C47 C51 121.15(16) . . ?
C48 C47 C51 120.42(16) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.78(15) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 119.04(16) . . ?
C48 C49 C52 121.02(16) . . ?
C50 C49 C52 119.91(17) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 C45 122.79(16) . . ?
C49 C50 H50 118.6 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C29 B1 C21 109.67(12) . . ?
C37 B1 C21 111.15(12) . . ?
C37 B1 C29 111.82(12) . . ?
C45 B1 C21 106.19(12) . . ?
C45 B1 C29 110.88(12) . . ?
C45 B1 C37 106.95(12) . . ?
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 N1 2.2217(14) . ?
Zn1 N2 2.1983(14) . ?
Zn1 N3 2.2026(14) . ?
Zn1 N4 2.1846(14) . ?
Zn1 C1 1.9534(17) . ?
N1 C9 1.487(2) . ?
N1 C16 1.472(2) . ?
N1 C17 1.481(2) . ?
N2 C10 1.475(2) . ?
N2 C11 1.487(2) . ?
N2 C18 1.479(2) . ?
N3 C12 1.475(2) . ?
N3 C13 1.490(2) . ?
N3 C19 1.477(2) . ?
N4 C14 1.481(2) . ?
N4 C15 1.487(2) . ?
N4 C20 1.477(2) . ?
C1 C2 1.207(3) . ?
C2 C3 1.442(2) . ?
C3 C4 1.400(3) . ?
C3 C8 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O1 C53 1.473(10) . ?
O1 C56 1.373(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.356(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.572(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.511(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C21 C22 1.411(2) . ?
C21 C26 1.401(2) . ?
C21 B1 1.664(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C23 C24 1.396(2) . ?
C23 C27 1.513(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 C26 1.398(2) . ?
C25 C28 1.512(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.398(2) . ?
C29 C34 1.406(2) . ?
C29 B1 1.652(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(2) . ?
C31 C32 1.391(2) . ?
C31 C35 1.509(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C33 C34 1.391(2) . ?
C33 C36 1.513(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.400(2) . ?
C37 C42 1.410(2) . ?
C37 B1 1.650(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(2) . ?
C39 C40 1.386(2) . ?
C39 C43 1.509(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(2) . ?
C41 C42 1.397(2) . ?
C41 C44 1.509(2) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.404(2) . ?
C45 C50 1.401(2) . ?
C45 B1 1.649(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(2) . ?
C47 C48 1.394(3) . ?
C47 C51 1.511(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C49 C50 1.398(2) . ?
C49 C52 1.514(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
Zn1 N1 C9 C10 -30.01(16) . . . . ?
Zn1 N1 C16 C15 -46.10(15) . . . . ?
Zn1 N2 C10 C9 -47.96(15) . . . . ?
Zn1 N2 C11 C12 -32.03(15) . . . . ?
Zn1 N3 C12 C11 -45.42(14) . . . . ?
Zn1 N3 C13 C14 -29.54(16) . . . . ?
Zn1 N4 C14 C13 -48.87(15) . . . . ?
Zn1 N4 C15 C16 -32.45(17) . . . . ?
N1 C9 C10 N2 53.97(18) . . . . ?
N2 C11 C12 N3 53.99(18) . . . . ?
N3 C13 C14 N4 54.18(18) . . . . ?
N4 C15 C16 N1 54.65(19) . . . . ?
C2 C3 C4 C5 179.31(17) . . . . ?
C2 C3 C8 C7 179.13(18) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C6 C7 C8 C3 2.0(3) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C9 N1 C16 C15 -163.57(13) . . . . ?
C10 N2 C11 C12 83.67(16) . . . . ?
C11 N2 C10 C9 -165.31(13) . . . . ?
C12 N3 C13 C14 85.74(16) . . . . ?
C13 N3 C12 C11 -162.84(13) . . . . ?
C14 N4 C15 C16 82.49(17) . . . . ?
C15 N4 C14 C13 -166.31(13) . . . . ?
C16 N1 C9 C10 85.29(16) . . . . ?
C17 N1 C9 C10 -152.52(15) . . . . ?
C17 N1 C16 C15 74.62(18) . . . . ?
C18 N2 C10 C9 72.90(17) . . . . ?
C18 N2 C11 C12 -154.18(13) . . . . ?
C19 N3 C12 C11 75.20(17) . . . . ?
C19 N3 C13 C14 -151.77(14) . . . . ?
C20 N4 C14 C13 72.45(18) . . . . ?
C20 N4 C15 C16 -155.74(15) . . . . ?
O1 C53 C54 C55 37.1(9) . . . . ?
C53 O1 C56 C55 13.1(9) . . . . ?
C53 C54 C55 C56 -25.7(9) . . . . ?
C54 C55 C56 O1 6.7(10) . . . . ?
C56 O1 C53 C54 -32.0(9) . . . . ?
C21 C22 C23 C24 3.0(2) . . . . ?
C21 C22 C23 C27 -173.21(14) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
C22 C21 B1 C29 51.17(18) . . . . ?
C22 C21 B1 C37 175.33(13) . . . . ?
C22 C21 B1 C45 -68.70(17) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 C26 -2.4(2) . . . . ?
C23 C24 C25 C28 177.12(15) . . . . ?
C24 C25 C26 C21 2.1(2) . . . . ?
C26 C21 C22 C23 -3.2(2) . . . . ?
C26 C21 B1 C29 -139.10(14) . . . . ?
C26 C21 B1 C37 -14.9(2) . . . . ?
C26 C21 B1 C45 101.03(16) . . . . ?
C27 C23 C24 C25 176.23(15) . . . . ?
C28 C25 C26 C21 -177.40(15) . . . . ?
C29 C30 C31 C32 -0.2(2) . . . . ?
C29 C30 C31 C35 177.40(15) . . . . ?
C30 C29 C34 C33 -2.2(2) . . . . ?
C30 C29 B1 C21 99.31(16) . . . . ?
C30 C29 B1 C37 -24.5(2) . . . . ?
C30 C29 B1 C45 -143.73(14) . . . . ?
C30 C31 C32 C33 -0.7(2) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C31 C32 C33 C36 178.90(16) . . . . ?
C32 C33 C34 C29 1.4(3) . . . . ?
C34 C29 C30 C31 1.6(2) . . . . ?
C34 C29 B1 C21 -77.71(17) . . . . ?
C34 C29 B1 C37 158.52(14) . . . . ?
C34 C29 B1 C45 39.25(19) . . . . ?
C35 C31 C32 C33 -178.34(15) . . . . ?
C36 C33 C34 C29 -177.37(16) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C37 C38 C39 C43 177.16(16) . . . . ?
C38 C37 C42 C41 -1.9(2) . . . . ?
C38 C37 B1 C21 130.75(15) . . . . ?
C38 C37 B1 C29 -106.31(16) . . . . ?
C38 C37 B1 C45 15.26(19) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C42 -1.6(3) . . . . ?
C39 C40 C41 C44 175.67(17) . . . . ?
C40 C41 C42 C37 2.7(2) . . . . ?
C42 C37 C38 C39 0.1(2) . . . . ?
C42 C37 B1 C21 -46.58(19) . . . . ?
C42 C37 B1 C29 76.36(18) . . . . ?
C42 C37 B1 C45 -162.07(14) . . . . ?
C43 C39 C40 C41 -176.33(17) . . . . ?
C44 C41 C42 C37 -174.63(16) . . . . ?
C45 C46 C47 C48 -0.4(2) . . . . ?
C45 C46 C47 C51 178.98(15) . . . . ?
C46 C45 C50 C49 1.3(2) . . . . ?
C46 C45 B1 C21 155.45(14) . . . . ?
C46 C45 B1 C29 36.38(19) . . . . ?
C46 C45 B1 C37 -85.78(17) . . . . ?
C46 C47 C48 C49 1.1(2) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C47 C48 C49 C52 177.45(17) . . . . ?
C48 C49 C50 C45 -0.7(3) . . . . ?
C50 C45 C46 C47 -0.7(2) . . . . ?
C50 C45 B1 C21 -31.02(18) . . . . ?
C50 C45 B1 C29 -150.10(14) . . . . ?
C50 C45 B1 C37 87.75(16) . . . . ?
C51 C47 C48 C49 -178.33(16) . . . . ?
C52 C49 C50 C45 -178.74(17) . . . . ?
B1 C21 C22 C23 167.40(14) . . . . ?
B1 C21 C26 C25 -169.60(14) . . . . ?
B1 C29 C30 C31 -175.59(14) . . . . ?
B1 C29 C34 C33 175.09(15) . . . . ?
B1 C37 C38 C39 -177.41(15) . . . . ?
B1 C37 C42 C41 175.63(14) . . . . ?
B1 C45 C46 C47 173.14(14) . . . . ?
B1 C45 C50 C49 -172.64(15) . . . . ?
