#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:12:59 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716999.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_7716999
loop_
_publ_author_name
'Xu, Xuejuan'
'Parmentier, Jordan'
'Gourlaouen, Christophe'
'Jacques, Béatrice'
'Dagorne, Samuel'
_publ_section_title
;
 Low coordinate Zn(II) organocations bearing extremely bulky NHC ligands:
 structural features, air-/water-tolerance and use in hydrosilylation and
 hydrogenation catalysis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15849
_journal_page_last               15858
_journal_paper_doi               10.1039/d4dt02152e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C43 H37 N2 Zn, C24 B F20'
_chemical_formula_sum            'C67 H37 B F20 N2 Zn'
_chemical_formula_weight         1326.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.4750(10)
_cell_angle_beta                 96.885(2)
_cell_angle_gamma                112.9000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6401(6)
_cell_length_b                   15.1350(5)
_cell_length_c                   29.7202(13)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.29
_cell_volume                     5593.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            428203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1641
_refine_ls_number_reflns         30234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+3.0463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27050
_reflns_number_total             30234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02152e3.cif
_cod_data_source_block           sdjp201125
_cod_depositor_comments
'Adding full bibliography for 7716994--7716999.cif.'
_cod_database_code               7716999
_shelx_shelxl_version_number     2014/7
_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_min   0.852
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21522(9) 0.75612(8) 0.86782(4) 0.0170(2) Uani 1 1 d . . . . .
C2 C 0.09139(10) 0.61088(9) 0.87769(4) 0.0204(2) Uani 1 1 d . . . . .
H2 H 0.0239 0.5586 0.8771 0.025 Uiso 1 1 calc R U . . .
C3 C 0.18868(10) 0.61355(9) 0.89559(4) 0.0205(2) Uani 1 1 d . . . . .
H3 H 0.2024 0.5635 0.9101 0.025 Uiso 1 1 calc R U . . .
C4 C 0.02702(9) 0.73207(8) 0.83730(4) 0.0169(2) Uani 1 1 d . . . . .
C5 C 0.04636(9) 0.82632(8) 0.86513(4) 0.0184(2) Uani 1 1 d . . . . .
C6 C 0.05170(11) 0.82528(9) 0.91252(5) 0.0234(2) Uani 1 1 d . . . . .
H6 H 0.0428 0.7672 0.9263 0.028 Uiso 1 1 calc R U . . .
C7 C 0.06978(12) 0.90771(10) 0.93954(5) 0.0295(3) Uani 1 1 d . . . . .
H7 H 0.0724 0.9057 0.9716 0.035 Uiso 1 1 calc R U . . .
C8 C 0.08404(12) 0.99351(10) 0.91961(6) 0.0320(3) Uani 1 1 d . . . . .
H8 H 0.0960 1.0501 0.9380 0.038 Uiso 1 1 calc R U . . .
C9 C 0.08069(12) 0.99575(10) 0.87310(5) 0.0293(3) Uani 1 1 d . . . . .
H9 H 0.0914 1.0543 0.8595 0.035 Uiso 1 1 calc R U . . .
C10 C 0.06172(10) 0.91267(9) 0.84578(5) 0.0230(2) Uani 1 1 d . . . . .
H10 H 0.0593 0.9151 0.8138 0.028 Uiso 1 1 calc R U . . .
C11 C 0.04281(10) 0.74501(9) 0.78706(4) 0.0198(2) Uani 1 1 d . . . . .
C12 C 0.12002(11) 0.72459(10) 0.76756(5) 0.0256(3) Uani 1 1 d . . . . .
H12 H 0.1675 0.7034 0.7858 0.031 Uiso 1 1 calc R U . . .
C13 C 0.12846(13) 0.73501(12) 0.72130(5) 0.0335(3) Uani 1 1 d . . . . .
H13 H 0.1817 0.7210 0.7083 0.040 Uiso 1 1 calc R U . . .
C14 C 0.05983(13) 0.76558(12) 0.69451(5) 0.0354(3) Uani 1 1 d . . . . .
H14 H 0.0668 0.7741 0.6633 0.043 Uiso 1 1 calc R U . . .
C15 C -0.01927(13) 0.78377(11) 0.71324(5) 0.0321(3) Uani 1 1 d . . . . .
H15 H -0.0674 0.8038 0.6947 0.039 Uiso 1 1 calc R U . . .
C16 C -0.02879(11) 0.77298(9) 0.75901(5) 0.0248(3) Uani 1 1 d . . . . .
H16 H -0.0841 0.7846 0.7714 0.030 Uiso 1 1 calc R U . . .
C17 C -0.08581(9) 0.65357(8) 0.83857(4) 0.0173(2) Uani 1 1 d . . . . .
C18 C -0.11761(10) 0.56750(9) 0.81134(5) 0.0217(2) Uani 1 1 d . . . . .
H18 H -0.0704 0.5596 0.7920 0.026 Uiso 1 1 calc R U . . .
C19 C -0.21731(10) 0.49358(9) 0.81224(5) 0.0241(2) Uani 1 1 d . . . . .
H19 H -0.2373 0.4349 0.7942 0.029 Uiso 1 1 calc R U . . .
C20 C -0.28774(10) 0.50526(10) 0.83948(5) 0.0256(3) Uani 1 1 d . . . . .
H20 H -0.3559 0.4547 0.8402 0.031 Uiso 1 1 calc R U . . .
C21 C -0.25816(11) 0.59116(10) 0.86572(5) 0.0267(3) Uani 1 1 d . . . . .
H21 H -0.3067 0.5997 0.8841 0.032 Uiso 1 1 calc R U . . .
C22 C -0.15754(10) 0.66504(9) 0.86524(4) 0.0220(2) Uani 1 1 d . . . . .
H22 H -0.1380 0.7236 0.8833 0.026 Uiso 1 1 calc R U . . .
C23 C 0.38320(9) 0.74020(8) 0.90438(4) 0.0164(2) Uani 1 1 d . . . . .
C24 C 0.41188(9) 0.65151(9) 0.91100(4) 0.0179(2) Uani 1 1 d . . . . .
C25 C 0.39171(10) 0.60471(9) 0.95107(4) 0.0212(2) Uani 1 1 d . . . . .
H25 H 0.3660 0.6307 0.9742 0.025 Uiso 1 1 calc R U . . .
C26 C 0.40875(11) 0.52089(10) 0.95744(5) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.3941 0.4897 0.9847 0.030 Uiso 1 1 calc R U . . .
C27 C 0.44722(11) 0.48262(10) 0.92396(5) 0.0261(3) Uani 1 1 d . . . . .
H27 H 0.4588 0.4252 0.9281 0.031 Uiso 1 1 calc R U . . .
C28 C 0.46840(11) 0.52873(10) 0.88459(5) 0.0260(3) Uani 1 1 d . . . . .
H28 H 0.4947 0.5027 0.8617 0.031 Uiso 1 1 calc R U . . .
C29 C 0.45166(10) 0.61326(9) 0.87805(5) 0.0224(2) Uani 1 1 d . . . . .
H29 H 0.4675 0.6447 0.8510 0.027 Uiso 1 1 calc R U . . .
C30 C 0.40966(10) 0.79965(8) 0.95015(4) 0.0181(2) Uani 1 1 d . . . . .
C31 C 0.51315(10) 0.82616(9) 0.97412(4) 0.0218(2) Uani 1 1 d . . . . .
H31 H 0.5641 0.8082 0.9614 0.026 Uiso 1 1 calc R U . . .
C32 C 0.54223(12) 0.87817(10) 1.01608(5) 0.0264(3) Uani 1 1 d . . . . .
H32 H 0.6127 0.8958 1.0319 0.032 Uiso 1 1 calc R U . . .
C33 C 0.46834(13) 0.90456(10) 1.03504(5) 0.0290(3) Uani 1 1 d . . . . .
H33 H 0.4879 0.9397 1.0639 0.035 Uiso 1 1 calc R U . . .
C34 C 0.36640(12) 0.87953(10) 1.01165(5) 0.0278(3) Uani 1 1 d . . . . .
H34 H 0.3161 0.8982 1.0244 0.033 Uiso 1 1 calc R U . . .
C35 C 0.33665(11) 0.82694(9) 0.96939(4) 0.0223(2) Uani 1 1 d . . . . .
H35 H 0.2661 0.8097 0.9537 0.027 Uiso 1 1 calc R U . . .
C36 C 0.43764(9) 0.80204(9) 0.86684(4) 0.0173(2) Uani 1 1 d . . . . .
C37 C 0.40459(10) 0.76652(9) 0.82086(4) 0.0205(2) Uani 1 1 d . . . . .
H37 H 0.3498 0.7040 0.8133 0.025 Uiso 1 1 calc R U . . .
C38 C 0.45107(11) 0.82176(10) 0.78651(5) 0.0256(3) Uani 1 1 d . . . . .
H38 H 0.4282 0.7966 0.7557 0.031 Uiso 1 1 calc R U . . .
C39 C 0.53094(12) 0.91376(10) 0.79703(5) 0.0268(3) Uani 1 1 d . . . . .
H39 H 0.5624 0.9516 0.7735 0.032 Uiso 1 1 calc R U . . .
C40 C 0.56409(10) 0.94960(9) 0.84206(5) 0.0234(2) Uani 1 1 d . . . . .
H40 H 0.6186 1.0123 0.8494 0.028 Uiso 1 1 calc R U . . .
C41 C 0.51785(10) 0.89418(9) 0.87664(4) 0.0197(2) Uani 1 1 d . . . . .
H41 H 0.5414 0.9197 0.9074 0.024 Uiso 1 1 calc R U . . .
C42 C 0.33702(12) 1.01564(10) 0.82909(5) 0.0305(3) Uani 1 1 d . . . . .
H42A H 0.3105 1.0562 0.8466 0.037 Uiso 1 1 calc R U . . .
H42B H 0.4165 1.0435 0.8356 0.037 Uiso 1 1 calc R U . . .
C43 C 0.30314(15) 1.01777(13) 0.77831(6) 0.0436(4) Uani 1 1 d . . . . .
H43A H 0.3323 0.9803 0.7608 0.065 Uiso 1 1 calc R U . . .
H43B H 0.3309 1.0845 0.7700 0.065 Uiso 1 1 calc R U . . .
H43C H 0.2245 0.9899 0.7716 0.065 Uiso 1 1 calc R U . . .
C44 C 0.62412(10) 0.89181(9) 0.62585(4) 0.0205(2) Uani 1 1 d . . . . .
C45 C 0.66295(11) 0.94845(9) 0.59061(5) 0.0232(2) Uani 1 1 d . . . . .
C46 C 0.70985(12) 1.04790(10) 0.59436(5) 0.0290(3) Uani 1 1 d . . . . .
C47 C 0.71981(12) 1.09713(10) 0.63548(6) 0.0316(3) Uani 1 1 d . . . . .
C48 C 0.68162(12) 1.04562(10) 0.67141(5) 0.0296(3) Uani 1 1 d . . . . .
C49 C 0.63444(11) 0.94562(10) 0.66590(5) 0.0247(3) Uani 1 1 d . . . . .
C50 C 0.45213(10) 0.76306(9) 0.58076(4) 0.0204(2) Uani 1 1 d . . . . .
C51 C 0.43174(11) 0.74079(10) 0.53397(5) 0.0240(2) Uani 1 1 d . . . . .
C52 C 0.33748(12) 0.73277(11) 0.50712(5) 0.0315(3) Uani 1 1 d . . . . .
C53 C 0.25910(12) 0.74923(12) 0.52674(6) 0.0356(3) Uani 1 1 d . . . . .
C54 C 0.27659(12) 0.77480(10) 0.57268(6) 0.0321(3) Uani 1 1 d . . . . .
C55 C 0.37139(11) 0.78224(9) 0.59807(5) 0.0251(3) Uani 1 1 d . . . . .
C56 C 0.53352(11) 0.71497(9) 0.66175(4) 0.0210(2) Uani 1 1 d . . . . .
C57 C 0.43564(11) 0.64454(9) 0.66884(5) 0.0234(2) Uani 1 1 d . . . . .
C58 C 0.42099(13) 0.59314(10) 0.70745(5) 0.0295(3) Uani 1 1 d . . . . .
C59 C 0.50571(14) 0.61063(11) 0.74105(5) 0.0319(3) Uani 1 1 d . . . . .
C60 C 0.60508(13) 0.67907(11) 0.73600(5) 0.0296(3) Uani 1 1 d . . . . .
C61 C 0.61672(12) 0.72785(10) 0.69694(4) 0.0247(3) Uani 1 1 d . . . . .
C62 C 0.63418(10) 0.72210(8) 0.59359(4) 0.0180(2) Uani 1 1 d . . . . .
C63 C 0.58441(10) 0.62761(9) 0.57425(4) 0.0196(2) Uani 1 1 d . . . . .
C64 C 0.63741(11) 0.57303(9) 0.55971(4) 0.0232(2) Uani 1 1 d . . . . .
C65 C 0.74826(12) 0.61237(10) 0.56520(4) 0.0243(3) Uani 1 1 d . . . . .
C66 C 0.80263(10) 0.70489(10) 0.58471(4) 0.0231(2) Uani 1 1 d . . . . .
C67 C 0.74570(10) 0.75783(9) 0.59771(4) 0.0208(2) Uani 1 1 d . . . . .
C68 C 0.31226(9) 0.28347(8) 0.64671(4) 0.0159(2) Uani 1 1 d . . . . .
C69 C 0.43768(10) 0.42444(8) 0.63272(4) 0.0195(2) Uani 1 1 d . . . . .
H69 H 0.5056 0.4754 0.6321 0.023 Uiso 1 1 calc R U . . .
C70 C 0.34080(10) 0.42143(9) 0.61402(4) 0.0199(2) Uani 1 1 d . . . . .
H70 H 0.3279 0.4696 0.5975 0.024 Uiso 1 1 calc R U . . .
C71 C 0.49988(9) 0.30389(8) 0.67547(4) 0.0158(2) Uani 1 1 d . . . . .
C72 C 0.47660(9) 0.20821(8) 0.64799(4) 0.0181(2) Uani 1 1 d . . . . .
C73 C 0.45730(10) 0.12151(9) 0.66780(5) 0.0231(2) Uani 1 1 d . . . . .
H73 H 0.4599 0.1199 0.6998 0.028 Uiso 1 1 calc R U . . .
C74 C 0.43420(12) 0.03690(10) 0.64077(6) 0.0299(3) Uani 1 1 d . . . . .
H74 H 0.4208 -0.0218 0.6546 0.036 Uiso 1 1 calc R U . . .
C75 C 0.43066(12) 0.03799(10) 0.59417(6) 0.0307(3) Uani 1 1 d . . . . .
H75 H 0.4161 -0.0195 0.5760 0.037 Uiso 1 1 calc R U . . .
C76 C 0.44861(11) 0.12381(10) 0.57386(5) 0.0269(3) Uani 1 1 d . . . . .
H76 H 0.4457 0.1248 0.5418 0.032 Uiso 1 1 calc R U . . .
C77 C 0.47074(10) 0.20773(9) 0.60044(4) 0.0212(2) Uani 1 1 d . . . . .
H77 H 0.4821 0.2658 0.5863 0.025 Uiso 1 1 calc R U . . .
C78 C 0.61285(9) 0.38060(8) 0.67270(4) 0.0166(2) Uani 1 1 d . . . . .
C79 C 0.68111(10) 0.36783(9) 0.64446(4) 0.0202(2) Uani 1 1 d . . . . .
H79 H 0.6596 0.3086 0.6267 0.024 Uiso 1 1 calc R U . . .
C80 C 0.78090(10) 0.44108(10) 0.64195(5) 0.0248(3) Uani 1 1 d . . . . .
H80 H 0.8269 0.4315 0.6225 0.030 Uiso 1 1 calc R U . . .
C81 C 0.81331(10) 0.52792(10) 0.66769(5) 0.0249(3) Uani 1 1 d . . . . .
H81 H 0.8808 0.5782 0.6655 0.030 Uiso 1 1 calc R U . . .
C82 C 0.74671(10) 0.54095(9) 0.69667(5) 0.0243(2) Uani 1 1 d . . . . .
H82 H 0.7688 0.6001 0.7146 0.029 Uiso 1 1 calc R U . . .
C83 C 0.64762(10) 0.46752(9) 0.69958(4) 0.0210(2) Uani 1 1 d . . . . .
H83 H 0.6031 0.4764 0.7200 0.025 Uiso 1 1 calc R U . . .
C84 C 0.48647(9) 0.29210(8) 0.72595(4) 0.0178(2) Uani 1 1 d . . . . .
C85 C 0.55826(10) 0.26282(9) 0.75304(4) 0.0222(2) Uani 1 1 d . . . . .
H85 H 0.6129 0.2514 0.7400 0.027 Uiso 1 1 calc R U . . .
C86 C 0.54988(11) 0.25043(10) 0.79880(5) 0.0261(3) Uani 1 1 d . . . . .
H86 H 0.5980 0.2294 0.8167 0.031 Uiso 1 1 calc R U . . .
C87 C 0.47173(11) 0.26855(10) 0.81867(5) 0.0277(3) Uani 1 1 d . . . . .
H87 H 0.4656 0.2590 0.8498 0.033 Uiso 1 1 calc R U . . .
C88 C 0.40302(11) 0.30059(11) 0.79262(5) 0.0271(3) Uani 1 1 d . . . . .
H88 H 0.3505 0.3145 0.8062 0.032 Uiso 1 1 calc R U . . .
C89 C 0.41037(10) 0.31260(9) 0.74649(4) 0.0217(2) Uani 1 1 d . . . . .
H89 H 0.3630 0.3350 0.7290 0.026 Uiso 1 1 calc R U . . .
C90 C 0.14696(9) 0.29563(8) 0.60474(4) 0.0166(2) Uani 1 1 d . . . . .
C91 C 0.11607(9) 0.38179(9) 0.59483(4) 0.0194(2) Uani 1 1 d . . . . .
C92 C 0.13446(11) 0.42365(10) 0.55352(5) 0.0250(3) Uani 1 1 d . . . . .
H92 H 0.1629 0.3970 0.5317 0.030 Uiso 1 1 calc R U . . .
C93 C 0.11166(12) 0.50380(11) 0.54406(5) 0.0295(3) Uani 1 1 d . . . . .
H93 H 0.1240 0.5312 0.5158 0.035 Uiso 1 1 calc R U . . .
C94 C 0.07094(11) 0.54381(10) 0.57587(6) 0.0305(3) Uani 1 1 d . . . . .
H94 H 0.0552 0.5984 0.5695 0.037 Uiso 1 1 calc R U . . .
C95 C 0.05350(12) 0.50357(10) 0.61687(6) 0.0299(3) Uani 1 1 d . . . . .
H95 H 0.0268 0.5315 0.6389 0.036 Uiso 1 1 calc R U . . .
C96 C 0.07473(11) 0.42225(10) 0.62625(5) 0.0245(2) Uani 1 1 d . . . . .
H96 H 0.0608 0.3944 0.6543 0.029 Uiso 1 1 calc R U . . .
C97 C 0.08648(9) 0.23322(9) 0.64092(4) 0.0183(2) Uani 1 1 d . . . . .
C98 C 0.11409(11) 0.26640(10) 0.68712(4) 0.0228(2) Uani 1 1 d . . . . .
H98 H 0.1685 0.3286 0.6960 0.027 Uiso 1 1 calc R U . . .
C99 C 0.06238(13) 0.20898(11) 0.71999(5) 0.0300(3) Uani 1 1 d . . . . .
H99 H 0.0816 0.2323 0.7511 0.036 Uiso 1 1 calc R U . . .
C100 C -0.01722(13) 0.11781(11) 0.70752(5) 0.0330(3) Uani 1 1 d . . . . .
H100 H -0.0517 0.0785 0.7301 0.040 Uiso 1 1 calc R U . . .
C101 C -0.04582(11) 0.08481(10) 0.66222(5) 0.0283(3) Uani 1 1 d . . . . .
H101 H -0.1008 0.0228 0.6536 0.034 Uiso 1 1 calc R U . . .
C102 C 0.00530(10) 0.14163(9) 0.62913(5) 0.0222(2) Uani 1 1 d . . . . .
H102 H -0.0152 0.1179 0.5981 0.027 Uiso 1 1 calc R U . . .
C103 C 0.13016(10) 0.23329(9) 0.56052(4) 0.0180(2) Uani 1 1 d . . . . .
C104 C 0.03153(11) 0.20422(10) 0.53217(5) 0.0251(3) Uani 1 1 d . . . . .
H104 H -0.0210 0.2269 0.5395 0.030 Uiso 1 1 calc R U . . .
C105 C 0.00985(12) 0.14259(11) 0.49359(5) 0.0300(3) Uani 1 1 d . . . . .
H105 H -0.0575 0.1231 0.4747 0.036 Uiso 1 1 calc R U . . .
C106 C 0.08588(13) 0.10940(11) 0.48245(5) 0.0314(3) Uani 1 1 d . . . . .
H106 H 0.0704 0.0664 0.4563 0.038 Uiso 1 1 calc R U . . .
C107 C 0.18394(13) 0.13907(12) 0.50952(5) 0.0312(3) Uani 1 1 d . . . . .
H107 H 0.2367 0.1172 0.5017 0.037 Uiso 1 1 calc R U . . .
C108 C 0.20641(11) 0.20113(10) 0.54843(4) 0.0234(2) Uani 1 1 d . . . . .
H108 H 0.2745 0.2215 0.5668 0.028 Uiso 1 1 calc R U . . .
C109 C 0.16986(11) 0.01381(9) 0.66533(5) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.2213 -0.0118 0.6800 0.033 Uiso 1 1 calc R U . . .
H10B H 0.1100 -0.0007 0.6835 0.033 Uiso 1 1 calc R U . . .
C110 C 0.12632(13) -0.03347(11) 0.61677(6) 0.0348(3) Uani 1 1 d . . . . .
H11A H 0.0783 -0.0055 0.6019 0.052 Uiso 1 1 calc R U . . .
H11B H 0.0865 -0.1028 0.6179 0.052 Uiso 1 1 calc R U . . .
H11C H 0.1864 -0.0223 0.5995 0.052 Uiso 1 1 calc R U . . .
C111 C -0.11358(10) 0.13176(9) 0.87454(4) 0.0188(2) Uani 1 1 d . . . . .
C112 C -0.15201(10) 0.07513(9) 0.90980(4) 0.0202(2) Uani 1 1 d . . . . .
C113 C -0.19737(11) -0.02443(10) 0.90631(5) 0.0268(3) Uani 1 1 d . . . . .
C114 C -0.20731(12) -0.07368(10) 0.86518(6) 0.0313(3) Uani 1 1 d . . . . .
C115 C -0.17018(12) -0.02216(10) 0.82914(5) 0.0304(3) Uani 1 1 d . . . . .
C116 C -0.12407(11) 0.07787(9) 0.83448(5) 0.0240(2) Uani 1 1 d . . . . .
C117 C -0.11698(10) 0.30251(8) 0.90904(4) 0.0171(2) Uani 1 1 d . . . . .
C118 C -0.06359(10) 0.39623(9) 0.92888(4) 0.0194(2) Uani 1 1 d . . . . .
C119 C -0.11301(12) 0.45233(9) 0.94536(4) 0.0240(3) Uani 1 1 d . . . . .
C120 C -0.22347(12) 0.41457(10) 0.94210(5) 0.0257(3) Uani 1 1 d . . . . .
C121 C -0.28131(11) 0.32260(10) 0.92269(4) 0.0232(2) Uani 1 1 d . . . . .
C122 C -0.22794(10) 0.26887(9) 0.90691(4) 0.0192(2) Uani 1 1 d . . . . .
C123 C -0.02262(10) 0.31018(9) 0.83904(4) 0.0183(2) Uani 1 1 d . . . . .
C124 C -0.10577(10) 0.29696(9) 0.80388(4) 0.0215(2) Uani 1 1 d . . . . .
C125 C -0.09512(12) 0.34722(11) 0.76527(4) 0.0254(3) Uani 1 1 d . . . . .
C126 C 0.00323(13) 0.41851(10) 0.76081(4) 0.0267(3) Uani 1 1 d . . . . .
C127 C 0.08799(11) 0.43701(9) 0.79476(5) 0.0247(3) Uani 1 1 d . . . . .
C128 C 0.07401(10) 0.38363(9) 0.83264(4) 0.0203(2) Uani 1 1 d . . . . .
C129 C 0.06207(10) 0.25755(8) 0.91734(4) 0.0178(2) Uani 1 1 d . . . . .
C130 C 0.14275(10) 0.24202(9) 0.89802(4) 0.0206(2) Uani 1 1 d . . . . .
C131 C 0.23877(11) 0.24866(10) 0.92192(5) 0.0268(3) Uani 1 1 d . . . . .
C132 C 0.25744(12) 0.26955(11) 0.96828(5) 0.0301(3) Uani 1 1 d . . . . .
C133 C 0.17871(12) 0.28100(10) 0.98977(5) 0.0267(3) Uani 1 1 d . . . . .
C134 C 0.08344(10) 0.27424(9) 0.96445(4) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.10913(8) 0.69881(7) 0.86052(3) 0.01644(18) Uani 1 1 d . . . . .
N2 N 0.26411(8) 0.70267(7) 0.88878(3) 0.01662(18) Uani 1 1 d . . . . .
N3 N 0.41861(8) 0.33908(7) 0.65292(3) 0.01527(18) Uani 1 1 d . . . . .
N4 N 0.26448(8) 0.33515(7) 0.62353(3) 0.01595(18) Uani 1 1 d . . . . .
B1 B 0.56137(11) 0.77380(10) 0.61531(5) 0.0185(2) Uani 1 1 d . . . . .
B2 B -0.04846(11) 0.24961(9) 0.88493(4) 0.0160(2) Uani 1 1 d . . . . .
F1 F 0.65438(7) 0.90501(6) 0.54911(3) 0.02906(17) Uani 1 1 d . . . . .
F2 F 0.74658(9) 1.09660(7) 0.55858(4) 0.0434(2) Uani 1 1 d . . . . .
F3 F 0.76612(9) 1.19331(6) 0.64017(4) 0.0462(3) Uani 1 1 d . . . . .
F4 F 0.68849(9) 1.09154(7) 0.71173(4) 0.0426(2) Uani 1 1 d . . . . .
F5 F 0.59591(8) 0.90230(6) 0.70294(3) 0.03373(19) Uani 1 1 d . . . . .
F6 F 0.50369(7) 0.72432(6) 0.51129(3) 0.02733(16) Uani 1 1 d . . . . .
F7 F 0.32184(8) 0.70805(9) 0.46232(3) 0.0454(2) Uani 1 1 d . . . . .
F8 F 0.16638(8) 0.73875(9) 0.50162(4) 0.0520(3) Uani 1 1 d . . . . .
F9 F 0.20096(8) 0.79128(7) 0.59250(4) 0.0457(3) Uani 1 1 d . . . . .
F10 F 0.38342(7) 0.80817(6) 0.64300(3) 0.03041(18) Uani 1 1 d . . . . .
F11 F 0.34685(7) 0.61983(6) 0.63780(3) 0.02727(16) Uani 1 1 d . . . . .
F12 F 0.32374(9) 0.52513(7) 0.71144(4) 0.0416(2) Uani 1 1 d . . . . .
F13 F 0.49288(10) 0.56013(7) 0.77809(3) 0.0452(3) Uani 1 1 d . . . . .
F14 F 0.68954(9) 0.69627(8) 0.76825(3) 0.0406(2) Uani 1 1 d . . . . .
F15 F 0.71677(7) 0.79215(6) 0.69395(3) 0.03030(17) Uani 1 1 d . . . . .
F16 F 0.47596(6) 0.58333(5) 0.56946(3) 0.02341(15) Uani 1 1 d . . . . .
F17 F 0.58249(8) 0.48252(6) 0.54126(3) 0.03338(19) Uani 1 1 d . . . . .
F18 F 0.80255(8) 0.56125(7) 0.55205(3) 0.03309(19) Uani 1 1 d . . . . .
F19 F 0.91057(7) 0.74255(7) 0.59170(3) 0.03180(18) Uani 1 1 d . . . . .
F20 F 0.80698(6) 0.84830(6) 0.61585(3) 0.02686(16) Uani 1 1 d . . . . .
F21 F -0.14442(6) 0.11831(6) 0.95119(3) 0.02473(16) Uani 1 1 d . . . . .
F22 F -0.23269(8) -0.07290(7) 0.94239(4) 0.0387(2) Uani 1 1 d . . . . .
F23 F -0.25307(9) -0.16998(6) 0.86069(4) 0.0472(3) Uani 1 1 d . . . . .
F24 F -0.17687(9) -0.06805(7) 0.78888(4) 0.0460(3) Uani 1 1 d . . . . .
F25 F -0.08650(8) 0.12161(6) 0.79751(3) 0.0348(2) Uani 1 1 d . . . . .
F26 F 0.04483(6) 0.43859(5) 0.93232(3) 0.02323(15) Uani 1 1 d . . . . .
F27 F -0.05474(8) 0.54222(6) 0.96362(3) 0.03291(19) Uani 1 1 d . . . . .
F28 F -0.27403(8) 0.46727(7) 0.95742(3) 0.0361(2) Uani 1 1 d . . . . .
F29 F -0.38916(7) 0.28619(7) 0.91849(3) 0.03154(18) Uani 1 1 d . . . . .
F30 F -0.29224(6) 0.17929(6) 0.88807(3) 0.02314(15) Uani 1 1 d . . . . .
F31 F -0.20521(6) 0.23087(6) 0.80661(3) 0.02746(17) Uani 1 1 d . . . . .
F32 F -0.17919(8) 0.32892(7) 0.73290(3) 0.0355(2) Uani 1 1 d . . . . .
F33 F 0.01525(9) 0.47000(7) 0.72430(3) 0.0374(2) Uani 1 1 d . . . . .
F34 F 0.18423(8) 0.50734(6) 0.79137(3) 0.0351(2) Uani 1 1 d . . . . .
F35 F 0.16291(6) 0.40916(5) 0.86384(3) 0.02428(15) Uani 1 1 d . . . . .
F36 F 0.12980(7) 0.22123(6) 0.85256(3) 0.02470(16) Uani 1 1 d . . . . .
F37 F 0.31382(7) 0.23507(7) 0.90050(4) 0.0379(2) Uani 1 1 d . . . . .
F38 F 0.35148(8) 0.27978(8) 0.99216(4) 0.0451(2) Uani 1 1 d . . . . .
F39 F 0.19520(8) 0.29950(7) 1.03508(3) 0.0385(2) Uani 1 1 d . . . . .
F40 F 0.01158(6) 0.28646(6) 0.98859(2) 0.02356(15) Uani 1 1 d . . . . .
Zn1 Zn 0.28252(2) 0.88718(2) 0.84910(2) 0.02457(4) Uani 1 1 d . . . . .
Zn2 Zn 0.24067(2) 0.15067(2) 0.66253(2) 0.02143(4) 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N1 C1 N2 105.64(10) . . ?
N1 C1 Zn1 126.40(8) . . ?
N2 C1 Zn1 127.91(9) . . ?
C3 C2 N1 106.78(10) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.05(10) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N1 C4 C11 109.47(9) . . ?
N1 C4 C17 108.64(9) . . ?
C11 C4 C17 107.80(10) . . ?
N1 C4 C5 104.22(9) . . ?
C11 C4 C5 113.85(10) . . ?
C17 C4 C5 112.71(10) . . ?
C10 C5 C6 118.42(12) . . ?
C10 C5 C4 123.46(11) . . ?
C6 C5 C4 118.10(10) . . ?
C7 C6 C5 121.00(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.89(14) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.60(13) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.62(13) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.46(13) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C16 118.45(12) . . ?
C12 C11 C4 123.19(11) . . ?
C16 C11 C4 118.24(11) . . ?
C11 C12 C13 120.62(13) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.23(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.74(14) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.45(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.46(14) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 118.68(11) . . ?
C22 C17 C4 122.71(11) . . ?
C18 C17 C4 118.61(11) . . ?
C19 C18 C17 120.77(12) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.05(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.67(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.32(12) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.48(12) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N2 C23 C30 109.30(9) . . ?
N2 C23 C36 106.15(9) . . ?
C30 C23 C36 111.76(10) . . ?
N2 C23 C24 106.95(9) . . ?
C30 C23 C24 109.08(9) . . ?
C36 C23 C24 113.38(9) . . ?
C29 C24 C25 118.44(11) . . ?
C29 C24 C23 122.94(11) . . ?
C25 C24 C23 118.54(10) . . ?
C26 C25 C24 121.01(12) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.00(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.42(12) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.82(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 120.29(12) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C35 C30 C31 118.49(12) . . ?
C35 C30 C23 123.89(11) . . ?
C31 C30 C23 117.61(10) . . ?
C32 C31 C30 120.90(12) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.04(13) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.65(13) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.51(13) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.40(13) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 117.92(11) . . ?
C41 C36 C23 122.15(11) . . ?
C37 C36 C23 119.92(11) . . ?
C38 C37 C36 120.82(12) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.35(12) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.43(12) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.36(12) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 121.11(12) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 Zn1 112.60(11) . . ?
C43 C42 H42A 109.1 . . ?
Zn1 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
Zn1 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 112.91(12) . . ?
C49 C44 B1 127.32(11) . . ?
C45 C44 B1 119.41(11) . . ?
F1 C45 C46 116.12(12) . . ?
F1 C45 C44 119.03(11) . . ?
C46 C45 C44 124.85(13) . . ?
F2 C46 C47 119.96(13) . . ?
F2 C46 C45 120.69(14) . . ?
C47 C46 C45 119.34(13) . . ?
F3 C47 C48 120.75(14) . . ?
F3 C47 C46 120.52(15) . . ?
C48 C47 C46 118.73(13) . . ?
F4 C48 C47 120.17(13) . . ?
F4 C48 C49 119.99(14) . . ?
C47 C48 C49 119.84(13) . . ?
F5 C49 C44 120.78(12) . . ?
F5 C49 C48 114.91(12) . . ?
C44 C49 C48 124.30(13) . . ?
C51 C50 C55 113.47(12) . . ?
C51 C50 B1 127.05(11) . . ?
C55 C50 B1 119.40(12) . . ?
F6 C51 C52 114.89(13) . . ?
F6 C51 C50 121.36(12) . . ?
C52 C51 C50 123.75(13) . . ?
F7 C52 C53 119.79(14) . . ?
F7 C52 C51 120.51(14) . . ?
C53 C52 C51 119.69(14) . . ?
F8 C53 C54 120.52(15) . . ?
F8 C53 C52 120.43(16) . . ?
C54 C53 C52 119.03(14) . . ?
F9 C54 C53 119.93(14) . . ?
F9 C54 C55 120.65(15) . . ?
C53 C54 C55 119.42(13) . . ?
F10 C55 C54 116.23(12) . . ?
F10 C55 C50 119.22(12) . . ?
C54 C55 C50 124.53(14) . . ?
C57 C56 C61 113.14(12) . . ?
C57 C56 B1 127.24(12) . . ?
C61 C56 B1 119.31(11) . . ?
F11 C57 C56 121.63(12) . . ?
F11 C57 C58 114.66(12) . . ?
C56 C57 C58 123.70(14) . . ?
F12 C58 C59 119.89(13) . . ?
F12 C58 C57 120.01(14) . . ?
C59 C58 C57 120.09(14) . . ?
F13 C59 C58 120.56(15) . . ?
F13 C59 C60 120.28(15) . . ?
C58 C59 C60 119.14(13) . . ?
F14 C60 C59 120.05(13) . . ?
F14 C60 C61 120.86(14) . . ?
C59 C60 C61 119.07(14) . . ?
F15 C61 C60 115.69(13) . . ?
F15 C61 C56 119.48(12) . . ?
C60 C61 C56 124.83(14) . . ?
C67 C62 C63 113.07(11) . . ?
C67 C62 B1 126.70(11) . . ?
C63 C62 B1 119.61(11) . . ?
F16 C63 C64 115.85(11) . . ?
F16 C63 C62 119.02(11) . . ?
C64 C63 C62 125.12(12) . . ?
F17 C64 C65 120.14(12) . . ?
F17 C64 C63 120.90(12) . . ?
C65 C64 C63 118.95(12) . . ?
F18 C65 C66 120.32(13) . . ?
F18 C65 C64 120.70(13) . . ?
C66 C65 C64 118.97(11) . . ?
F19 C66 C65 119.39(12) . . ?
F19 C66 C67 120.64(12) . . ?
C65 C66 C67 119.96(12) . . ?
F20 C67 C62 121.04(11) . . ?
F20 C67 C66 115.05(11) . . ?
C62 C67 C66 123.90(12) . . ?
N3 C68 N4 105.79(10) . . ?
N3 C68 Zn2 127.92(8) . . ?
N4 C68 Zn2 126.07(8) . . ?
C70 C69 N3 106.76(10) . . ?
C70 C69 H69 126.6 . . ?
N3 C69 H69 126.6 . . ?
C69 C70 N4 106.99(10) . . ?
C69 C70 H70 126.5 . . ?
N4 C70 H70 126.5 . . ?
N3 C71 C84 109.57(9) . . ?
N3 C71 C78 108.09(9) . . ?
C84 C71 C78 108.36(9) . . ?
N3 C71 C72 104.43(9) . . ?
C84 C71 C72 113.36(9) . . ?
C78 C71 C72 112.83(9) . . ?
C73 C72 C77 118.31(11) . . ?
C73 C72 C71 123.32(11) . . ?
C77 C72 C71 118.33(10) . . ?
C72 C73 C74 120.38(13) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 120.58(13) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 119.67(13) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 120.00(14) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C72 121.03(12) . . ?
C76 C77 H77 119.5 . . ?
C72 C77 H77 119.5 . . ?
C79 C78 C83 118.67(11) . . ?
C79 C78 C71 122.96(11) . . ?
C83 C78 C71 118.36(10) . . ?
C78 C79 C80 120.61(12) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C81 C80 C79 120.29(12) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 119.66(12) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C83 120.10(12) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C83 C78 120.62(12) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
C89 C84 C85 118.45(11) . . ?
C89 C84 C71 123.75(10) . . ?
C85 C84 C71 117.75(11) . . ?
C86 C85 C84 120.44(12) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C87 C86 C85 120.60(12) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C88 C87 C86 119.34(12) . . ?
C88 C87 H87 120.3 . . ?
C86 C87 H87 120.3 . . ?
C87 C88 C89 120.44(13) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C84 C89 C88 120.66(12) . . ?
C84 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
N4 C90 C103 108.19(9) . . ?
N4 C90 C91 107.67(9) . . ?
C103 C90 C91 110.28(10) . . ?
N4 C90 C97 106.50(9) . . ?
C103 C90 C97 110.35(10) . . ?
C91 C90 C97 113.61(9) . . ?
C96 C91 C92 118.47(12) . . ?
C96 C91 C90 122.37(11) . . ?
C92 C91 C90 119.10(11) . . ?
C93 C92 C91 120.84(13) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C94 C93 C92 120.09(14) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 119.48(13) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C96 120.65(13) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 120.45(13) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C102 C97 C98 118.02(11) . . ?
C102 C97 C90 121.56(11) . . ?
C98 C97 C90 120.39(11) . . ?
C99 C98 C97 120.57(13) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C100 C99 C98 120.40(13) . . ?
C100 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
C101 C100 C99 119.58(13) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C100 C101 C102 120.45(13) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C101 C102 C97 120.97(12) . . ?
C101 C102 H102 119.5 . . ?
C97 C102 H102 119.5 . . ?
C108 C103 C104 118.50(12) . . ?
C108 C103 C90 122.96(11) . . ?
C104 C103 C90 118.47(11) . . ?
C105 C104 C103 120.57(13) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C106 C105 C104 120.30(13) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C107 C106 C105 119.66(13) . . ?
C107 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C106 C107 C108 120.39(13) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C103 C108 C107 120.56(12) . . ?
C103 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C110 C109 Zn2 108.79(10) . . ?
C110 C109 H10A 109.9 . . ?
Zn2 C109 H10A 109.9 . . ?
C110 C109 H10B 109.9 . . ?
Zn2 C109 H10B 109.9 . . ?
H10A C109 H10B 108.3 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 C111 C112 112.85(11) . . ?
C116 C111 B2 126.83(11) . . ?
C112 C111 B2 119.79(11) . . ?
F21 C112 C113 115.88(12) . . ?
F21 C112 C111 119.16(11) . . ?
C113 C112 C111 124.94(12) . . ?
F22 C113 C114 120.18(13) . . ?
F22 C113 C112 120.55(13) . . ?
C114 C113 C112 119.27(13) . . ?
F23 C114 C115 120.90(14) . . ?
F23 C114 C113 120.38(15) . . ?
C115 C114 C113 118.72(12) . . ?
F24 C115 C114 120.14(13) . . ?
F24 C115 C116 119.97(14) . . ?
C114 C115 C116 119.88(13) . . ?
F25 C116 C111 120.42(11) . . ?
F25 C116 C115 115.24(12) . . ?
C111 C116 C115 124.32(13) . . ?
C122 C117 C118 113.11(11) . . ?
C122 C117 B2 126.93(11) . . ?
C118 C117 B2 119.39(11) . . ?
F26 C118 C119 115.67(11) . . ?
F26 C118 C117 119.27(10) . . ?
C119 C118 C117 125.04(12) . . ?
F27 C119 C120 120.41(12) . . ?
F27 C119 C118 120.72(13) . . ?
C120 C119 C118 118.86(12) . . ?
F28 C120 C121 120.41(13) . . ?
F28 C120 C119 120.41(13) . . ?
C121 C120 C119 119.18(12) . . ?
F29 C121 C120 119.44(12) . . ?
F29 C121 C122 120.74(12) . . ?
C120 C121 C122 119.82(12) . . ?
F30 C122 C117 120.75(10) . . ?
F30 C122 C121 115.25(11) . . ?
C117 C122 C121 123.99(12) . . ?
C128 C123 C124 112.93(11) . . ?
C128 C123 B2 126.89(11) . . ?
C124 C123 B2 119.80(11) . . ?
F31 C124 C125 115.77(12) . . ?
F31 C124 C123 119.29(11) . . ?
C125 C124 C123 124.94(13) . . ?
F32 C125 C126 119.92(12) . . ?
F32 C125 C124 120.90(13) . . ?
C126 C125 C124 119.16(13) . . ?
F33 C126 C127 120.59(13) . . ?
F33 C126 C125 120.48(13) . . ?
C127 C126 C125 118.92(12) . . ?
F34 C127 C126 119.82(12) . . ?
F34 C127 C128 120.25(13) . . ?
C126 C127 C128 119.93(13) . . ?
F35 C128 C127 114.38(11) . . ?
F35 C128 C123 121.56(11) . . ?
C127 C128 C123 124.06(12) . . ?
C134 C129 C130 113.62(11) . . ?
C134 C129 B2 126.33(11) . . ?
C130 C129 B2 119.98(11) . . ?
F36 C130 C131 116.01(11) . . ?
F36 C130 C129 119.44(11) . . ?
C131 C130 C129 124.52(12) . . ?
F37 C131 C132 119.96(13) . . ?
F37 C131 C130 120.85(13) . . ?
C132 C131 C130 119.19(13) . . ?
F38 C132 C131 120.49(14) . . ?
F38 C132 C133 120.34(14) . . ?
C131 C132 C133 119.16(13) . . ?
F39 C133 C132 119.67(13) . . ?
F39 C133 C134 120.51(13) . . ?
C132 C133 C134 119.82(13) . . ?
F40 C134 C133 115.30(11) . . ?
F40 C134 C129 121.16(11) . . ?
C133 C134 C129 123.54(12) . . ?
C1 N1 C2 110.34(10) . . ?
C1 N1 C4 122.02(9) . . ?
C2 N1 C4 127.63(10) . . ?
C1 N2 C3 110.16(10) . . ?
C1 N2 C23 123.30(10) . . ?
C3 N2 C23 126.44(10) . . ?
C68 N3 C69 110.20(10) . . ?
C68 N3 C71 121.72(9) . . ?
C69 N3 C71 127.88(10) . . ?
C68 N4 C70 110.24(10) . . ?
C68 N4 C90 123.51(10) . . ?
C70 N4 C90 125.56(10) . . ?
C50 B1 C44 102.40(9) . . ?
C50 B1 C62 113.59(10) . . ?
C44 B1 C62 113.97(10) . . ?
C50 B1 C56 112.76(10) . . ?
C44 B1 C56 113.69(10) . . ?
C62 B1 C56 100.95(9) . . ?
C129 B2 C111 101.83(9) . . ?
C129 B2 C117 113.58(9) . . ?
C111 B2 C117 113.90(10) . . ?
C129 B2 C123 112.32(10) . . ?
C111 B2 C123 114.83(10) . . ?
C117 B2 C123 100.93(9) . . ?
C42 Zn1 C1 175.30(6) . . ?
C109 Zn2 C68 168.47(6) . . ?
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
C1 N1 1.3533(15) . ?
C1 N2 1.3540(14) . ?
C1 Zn1 1.9620(11) . ?
C2 C3 1.3541(17) . ?
C2 N1 1.3798(15) . ?
C2 H2 0.9500 . ?
C3 N2 1.3794(15) . ?
C3 H3 0.9500 . ?
C4 N1 1.5018(14) . ?
C4 C11 1.5406(17) . ?
C4 C17 1.5410(16) . ?
C4 C5 1.5435(16) . ?
C5 C10 1.3917(17) . ?
C5 C6 1.4026(18) . ?
C6 C7 1.3870(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3968(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3897(18) . ?
C11 C16 1.4046(17) . ?
C12 C13 1.4012(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.3881(17) . ?
C17 C18 1.4006(17) . ?
C18 C19 1.3885(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3860(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3876(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.3946(18) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N2 1.5047(15) . ?
C23 C30 1.5354(16) . ?
C23 C36 1.5438(16) . ?
C23 C24 1.5484(16) . ?
C24 C29 1.3897(17) . ?
C24 C25 1.4021(17) . ?
C25 C26 1.3893(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3987(18) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.3905(17) . ?
C30 C31 1.4015(17) . ?
C31 C32 1.3857(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3969(19) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.3935(17) . ?
C36 C37 1.4093(17) . ?
C37 C38 1.3891(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.3843(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.3950(17) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.530(2) . ?
C42 Zn1 1.9305(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.3859(18) . ?
C44 C45 1.3922(18) . ?
C44 B1 1.6547(18) . ?
C45 F1 1.3530(15) . ?
C45 C46 1.3829(18) . ?
C46 F2 1.3438(17) . ?
C46 C47 1.379(2) . ?
C47 F3 1.3381(16) . ?
C47 C48 1.371(2) . ?
C48 F4 1.3444(17) . ?
C48 C49 1.3913(19) . ?
C49 F5 1.3510(16) . ?
C50 C51 1.3912(19) . ?
C50 C55 1.3922(17) . ?
C50 B1 1.6543(19) . ?
C51 F6 1.3490(15) . ?
C51 C52 1.3900(19) . ?
C52 F7 1.3425(18) . ?
C52 C53 1.376(2) . ?
C53 F8 1.3392(17) . ?
C53 C54 1.376(3) . ?
C54 F9 1.3459(17) . ?
C54 C55 1.379(2) . ?
C55 F10 1.3546(17) . ?
C56 C57 1.3910(18) . ?
C56 C61 1.3975(19) . ?
C56 B1 1.6635(18) . ?
C57 F11 1.3490(16) . ?
C57 C58 1.3933(18) . ?
C58 F12 1.3471(17) . ?
C58 C59 1.369(2) . ?
C59 F13 1.3463(15) . ?
C59 C60 1.377(2) . ?
C60 F14 1.3427(18) . ?
C60 C61 1.3836(19) . ?
C61 F15 1.3482(17) . ?
C62 C67 1.3903(17) . ?
C62 C63 1.3946(17) . ?
C62 B1 1.6576(18) . ?
C63 F16 1.3531(14) . ?
C63 C64 1.3831(17) . ?
C64 F17 1.3427(15) . ?
C64 C65 1.379(2) . ?
C65 F18 1.3414(14) . ?
C65 C66 1.376(2) . ?
C66 F19 1.3429(15) . ?
C66 C67 1.3909(17) . ?
C67 F20 1.3518(15) . ?
C68 N3 1.3507(14) . ?
C68 N4 1.3520(14) . ?
C68 Zn2 1.9610(11) . ?
C69 C70 1.3538(17) . ?
C69 N3 1.3832(14) . ?
C69 H69 0.9500 . ?
C70 N4 1.3785(15) . ?
C70 H70 0.9500 . ?
C71 N3 1.5039(14) . ?
C71 C84 1.5397(16) . ?
C71 C78 1.5402(16) . ?
C71 C72 1.5440(16) . ?
C72 C73 1.3950(17) . ?
C72 C77 1.4054(18) . ?
C73 C74 1.3990(19) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.3861(18) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.3884(17) . ?
C78 C83 1.4012(17) . ?
C79 C80 1.3935(17) . ?
C79 H79 0.9500 . ?
C80 C81 1.3867(19) . ?
C80 H80 0.9500 . ?
C81 C82 1.3872(19) . ?
C81 H81 0.9500 . ?
C82 C83 1.3905(17) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C89 1.3925(17) . ?
C84 C85 1.4037(16) . ?
C85 C86 1.3899(18) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.383(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.3981(18) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 N4 1.5038(14) . ?
C90 C103 1.5380(16) . ?
C90 C91 1.5436(16) . ?
C90 C97 1.5452(16) . ?
C91 C96 1.3894(17) . ?
C91 C92 1.4005(18) . ?
C92 C93 1.3918(18) . ?
C92 H92 0.9500 . ?
C93 C94 1.388(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.381(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.3972(18) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C102 1.3993(17) . ?
C97 C98 1.4045(17) . ?
C98 C99 1.3924(19) . ?
C98 H98 0.9500 . ?
C99 C100 1.390(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.379(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.3908(18) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C108 1.3864(17) . ?
C103 C104 1.4006(17) . ?
C104 C105 1.3861(19) . ?
C104 H104 0.9500 . ?
C105 C106 1.385(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.376(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.3959(19) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.535(2) . ?
C109 Zn2 1.9240(13) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.3862(17) . ?
C111 C112 1.3915(17) . ?
C111 B2 1.6549(18) . ?
C112 F21 1.3515(15) . ?
C112 C113 1.3838(18) . ?
C113 F22 1.3453(17) . ?
C113 C114 1.379(2) . ?
C114 F23 1.3393(15) . ?
C114 C115 1.370(2) . ?
C115 F24 1.3431(17) . ?
C115 C116 1.3912(19) . ?
C116 F25 1.3476(16) . ?
C117 C122 1.3891(17) . ?
C117 C118 1.3930(17) . ?
C117 B2 1.6556(17) . ?
C118 F26 1.3531(15) . ?
C118 C119 1.3849(17) . ?
C119 F27 1.3396(15) . ?
C119 C120 1.378(2) . ?
C120 F28 1.3429(14) . ?
C120 C121 1.374(2) . ?
C121 F29 1.3434(15) . ?
C121 C122 1.3906(17) . ?
C122 F30 1.3560(14) . ?
C123 C128 1.3929(17) . ?
C123 C124 1.3952(18) . ?
C123 B2 1.6592(17) . ?
C124 F31 1.3496(15) . ?
C124 C125 1.3840(18) . ?
C125 F32 1.3385(16) . ?
C125 C126 1.380(2) . ?
C126 F33 1.3412(15) . ?
C126 C127 1.374(2) . ?
C127 F34 1.3476(16) . ?
C127 C128 1.3911(17) . ?
C128 F35 1.3516(15) . ?
C129 C134 1.3911(17) . ?
C129 C130 1.3935(17) . ?
C129 B2 1.6493(18) . ?
C130 F36 1.3539(15) . ?
C130 C131 1.3788(18) . ?
C131 F37 1.3448(16) . ?
C131 C132 1.376(2) . ?
C132 F38 1.3397(16) . ?
C132 C133 1.377(2) . ?
C133 F39 1.3420(16) . ?
C133 C134 1.3870(18) . ?
C134 F40 1.3464(14) . ?
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
N1 C2 C3 N2 -0.39(14) . . . . ?
N1 C4 C5 C10 127.81(12) . . . . ?
C11 C4 C5 C10 8.60(16) . . . . ?
C17 C4 C5 C10 -114.58(13) . . . . ?
N1 C4 C5 C6 -50.33(14) . . . . ?
C11 C4 C5 C6 -169.54(11) . . . . ?
C17 C4 C5 C6 67.28(14) . . . . ?
C10 C5 C6 C7 1.22(19) . . . . ?
C4 C5 C6 C7 179.46(12) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C6 C5 C10 C9 -0.75(19) . . . . ?
C4 C5 C10 C9 -178.89(12) . . . . ?
C8 C9 C10 C5 -0.3(2) . . . . ?
N1 C4 C11 C12 2.13(16) . . . . ?
C17 C4 C11 C12 -115.87(13) . . . . ?
C5 C4 C11 C12 118.31(13) . . . . ?
N1 C4 C11 C16 177.98(10) . . . . ?
C17 C4 C11 C16 59.98(14) . . . . ?
C5 C4 C11 C16 -65.84(14) . . . . ?
C16 C11 C12 C13 2.2(2) . . . . ?
C4 C11 C12 C13 178.05(13) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C15 -1.5(2) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C15 C16 C11 1.1(2) . . . . ?
C12 C11 C16 C15 -2.67(19) . . . . ?
C4 C11 C16 C15 -178.73(12) . . . . ?
N1 C4 C17 C22 109.76(13) . . . . ?
C11 C4 C17 C22 -131.71(12) . . . . ?
C5 C4 C17 C22 -5.22(16) . . . . ?
N1 C4 C17 C18 -70.87(13) . . . . ?
C11 C4 C17 C18 47.66(14) . . . . ?
C5 C4 C17 C18 174.16(11) . . . . ?
C22 C17 C18 C19 -2.39(19) . . . . ?
C4 C17 C18 C19 178.22(11) . . . . ?
C17 C18 C19 C20 1.5(2) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C19 C20 C21 C22 -0.9(2) . . . . ?
C18 C17 C22 C21 1.64(19) . . . . ?
C4 C17 C22 C21 -178.99(12) . . . . ?
C20 C21 C22 C17 0.0(2) . . . . ?
N2 C23 C24 C29 96.67(13) . . . . ?
C30 C23 C24 C29 -145.23(12) . . . . ?
C36 C23 C24 C29 -19.99(16) . . . . ?
N2 C23 C24 C25 -79.99(13) . . . . ?
C30 C23 C24 C25 38.12(14) . . . . ?
C36 C23 C24 C25 163.35(11) . . . . ?
C29 C24 C25 C26 -1.37(19) . . . . ?
C23 C24 C25 C26 175.44(12) . . . . ?
C24 C25 C26 C27 0.5(2) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C25 C24 C29 C28 1.53(19) . . . . ?
C23 C24 C29 C28 -175.13(12) . . . . ?
C27 C28 C29 C24 -0.9(2) . . . . ?
N2 C23 C30 C35 -10.01(15) . . . . ?
C36 C23 C30 C35 107.20(13) . . . . ?
C24 C23 C30 C35 -126.63(12) . . . . ?
N2 C23 C30 C31 168.79(10) . . . . ?
C36 C23 C30 C31 -74.00(13) . . . . ?
C24 C23 C30 C31 52.17(14) . . . . ?
C35 C30 C31 C32 0.17(19) . . . . ?
C23 C30 C31 C32 -178.70(12) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C32 C33 C34 -0.6(2) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C31 C30 C35 C34 -0.04(19) . . . . ?
C23 C30 C35 C34 178.75(12) . . . . ?
C33 C34 C35 C30 -0.4(2) . . . . ?
N2 C23 C36 C41 131.60(11) . . . . ?
C30 C23 C36 C41 12.51(15) . . . . ?
C24 C23 C36 C41 -111.27(13) . . . . ?
N2 C23 C36 C37 -46.81(14) . . . . ?
C30 C23 C36 C37 -165.90(11) . . . . ?
C24 C23 C36 C37 70.32(14) . . . . ?
C41 C36 C37 C38 0.26(18) . . . . ?
C23 C36 C37 C38 178.74(11) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C37 C38 C39 C40 0.3(2) . . . . ?
C38 C39 C40 C41 -0.1(2) . . . . ?
C37 C36 C41 C40 -0.04(18) . . . . ?
C23 C36 C41 C40 -178.47(11) . . . . ?
C39 C40 C41 C36 0.0(2) . . . . ?
C49 C44 C45 F1 -177.74(12) . . . . ?
B1 C44 C45 F1 -4.11(18) . . . . ?
C49 C44 C45 C46 1.6(2) . . . . ?
B1 C44 C45 C46 175.24(13) . . . . ?
F1 C45 C46 F2 -1.7(2) . . . . ?
C44 C45 C46 F2 178.97(13) . . . . ?
F1 C45 C46 C47 179.04(13) . . . . ?
C44 C45 C46 C47 -0.3(2) . . . . ?
F2 C46 C47 F3 -0.2(2) . . . . ?
C45 C46 C47 F3 179.14(13) . . . . ?
F2 C46 C47 C48 179.99(14) . . . . ?
C45 C46 C47 C48 -0.7(2) . . . . ?
F3 C47 C48 F4 1.3(2) . . . . ?
C46 C47 C48 F4 -178.88(13) . . . . ?
F3 C47 C48 C49 -179.53(13) . . . . ?
C46 C47 C48 C49 0.3(2) . . . . ?
C45 C44 C49 F5 176.64(12) . . . . ?
B1 C44 C49 F5 3.6(2) . . . . ?
C45 C44 C49 C48 -2.0(2) . . . . ?
B1 C44 C49 C48 -175.04(13) . . . . ?
F4 C48 C49 F5 1.6(2) . . . . ?
C47 C48 C49 F5 -177.57(13) . . . . ?
F4 C48 C49 C44 -179.64(13) . . . . ?
C47 C48 C49 C44 1.2(2) . . . . ?
C55 C50 C51 F6 177.11(11) . . . . ?
B1 C50 C51 F6 0.5(2) . . . . ?
C55 C50 C51 C52 -3.54(19) . . . . ?
B1 C50 C51 C52 179.84(13) . . . . ?
F6 C51 C52 F7 1.5(2) . . . . ?
C50 C51 C52 F7 -177.88(13) . . . . ?
F6 C51 C52 C53 -179.25(13) . . . . ?
C50 C51 C52 C53 1.4(2) . . . . ?
F7 C52 C53 F8 1.4(2) . . . . ?
C51 C52 C53 F8 -177.82(14) . . . . ?
F7 C52 C53 C54 -179.80(14) . . . . ?
C51 C52 C53 C54 1.0(2) . . . . ?
F8 C53 C54 F9 -1.3(2) . . . . ?
C52 C53 C54 F9 179.95(14) . . . . ?
F8 C53 C54 C55 178.01(13) . . . . ?
C52 C53 C54 C55 -0.8(2) . . . . ?
F9 C54 C55 F10 -1.04(19) . . . . ?
C53 C54 C55 F10 179.68(12) . . . . ?
F9 C54 C55 C50 177.51(12) . . . . ?
C53 C54 C55 C50 -1.8(2) . . . . ?
C51 C50 C55 F10 -177.72(11) . . . . ?
B1 C50 C55 F10 -0.81(17) . . . . ?
C51 C50 C55 C54 3.76(19) . . . . ?
B1 C50 C55 C54 -179.33(12) . . . . ?
C61 C56 C57 F11 -177.77(11) . . . . ?
B1 C56 C57 F11 -4.25(19) . . . . ?
C61 C56 C57 C58 1.20(18) . . . . ?
B1 C56 C57 C58 174.72(12) . . . . ?
F11 C57 C58 F12 -0.11(18) . . . . ?
C56 C57 C58 F12 -179.15(12) . . . . ?
F11 C57 C58 C59 178.90(12) . . . . ?
C56 C57 C58 C59 -0.1(2) . . . . ?
F12 C58 C59 F13 0.2(2) . . . . ?
C57 C58 C59 F13 -178.76(12) . . . . ?
F12 C58 C59 C60 178.71(13) . . . . ?
C57 C58 C59 C60 -0.3(2) . . . . ?
F13 C59 C60 F14 -0.5(2) . . . . ?
C58 C59 C60 F14 -179.01(13) . . . . ?
F13 C59 C60 C61 178.04(12) . . . . ?
C58 C59 C60 C61 -0.4(2) . . . . ?
F14 C60 C61 F15 0.02(19) . . . . ?
C59 C60 C61 F15 -178.55(12) . . . . ?
F14 C60 C61 C56 -179.73(12) . . . . ?
C59 C60 C61 C56 1.7(2) . . . . ?
C57 C56 C61 F15 178.26(11) . . . . ?
B1 C56 C61 F15 4.17(17) . . . . ?
C57 C56 C61 C60 -2.01(19) . . . . ?
B1 C56 C61 C60 -176.09(12) . . . . ?
C67 C62 C63 F16 178.22(10) . . . . ?
B1 C62 C63 F16 6.66(17) . . . . ?
C67 C62 C63 C64 -0.79(18) . . . . ?
B1 C62 C63 C64 -172.34(12) . . . . ?
F16 C63 C64 F17 1.28(18) . . . . ?
C62 C63 C64 F17 -179.69(12) . . . . ?
F16 C63 C64 C65 -177.53(11) . . . . ?
C62 C63 C64 C65 1.5(2) . . . . ?
F17 C64 C65 F18 0.33(19) . . . . ?
C63 C64 C65 F18 179.15(12) . . . . ?
F17 C64 C65 C66 -179.21(12) . . . . ?
C63 C64 C65 C66 -0.39(19) . . . . ?
F18 C65 C66 F19 -1.95(19) . . . . ?
C64 C65 C66 F19 177.60(12) . . . . ?
F18 C65 C66 C67 179.17(11) . . . . ?
C64 C65 C66 C67 -1.28(19) . . . . ?
C63 C62 C67 F20 -179.87(11) . . . . ?
B1 C62 C67 F20 -9.04(19) . . . . ?
C63 C62 C67 C66 -1.01(18) . . . . ?
B1 C62 C67 C66 169.82(12) . . . . ?
F19 C66 C67 F20 2.13(18) . . . . ?
C65 C66 C67 F20 -179.01(11) . . . . ?
F19 C66 C67 C62 -176.79(12) . . . . ?
C65 C66 C67 C62 2.1(2) . . . . ?
N3 C69 C70 N4 0.66(14) . . . . ?
N3 C71 C72 C73 -126.07(12) . . . . ?
C84 C71 C72 C73 -6.87(16) . . . . ?
C78 C71 C72 C73 116.78(12) . . . . ?
N3 C71 C72 C77 51.56(13) . . . . ?
C84 C71 C72 C77 170.77(10) . . . . ?
C78 C71 C72 C77 -65.58(13) . . . . ?
C77 C72 C73 C74 0.85(18) . . . . ?
C71 C72 C73 C74 178.48(12) . . . . ?
C72 C73 C74 C75 0.3(2) . . . . ?
C73 C74 C75 C76 -1.0(2) . . . . ?
C74 C75 C76 C77 0.5(2) . . . . ?
C75 C76 C77 C72 0.7(2) . . . . ?
C73 C72 C77 C76 -1.35(18) . . . . ?
C71 C72 C77 C76 -179.10(11) . . . . ?
N3 C71 C78 C79 -108.37(12) . . . . ?
C84 C71 C78 C79 132.96(12) . . . . ?
C72 C71 C78 C79 6.59(16) . . . . ?
N3 C71 C78 C83 70.93(13) . . . . ?
C84 C71 C78 C83 -47.74(14) . . . . ?
C72 C71 C78 C83 -174.11(10) . . . . ?
C83 C78 C79 C80 -1.82(18) . . . . ?
C71 C78 C79 C80 177.48(11) . . . . ?
C78 C79 C80 C81 0.0(2) . . . . ?
C79 C80 C81 C82 1.2(2) . . . . ?
C80 C81 C82 C83 -0.5(2) . . . . ?
C81 C82 C83 C78 -1.4(2) . . . . ?
C79 C78 C83 C82 2.53(18) . . . . ?
C71 C78 C83 C82 -176.80(11) . . . . ?
N3 C71 C84 C89 -0.60(16) . . . . ?
C78 C71 C84 C89 117.13(12) . . . . ?
C72 C71 C84 C89 -116.81(13) . . . . ?
N3 C71 C84 C85 -177.85(10) . . . . ?
C78 C71 C84 C85 -60.12(13) . . . . ?
C72 C71 C84 C85 65.94(14) . . . . ?
C89 C84 C85 C86 2.94(19) . . . . ?
C71 C84 C85 C86 -179.66(11) . . . . ?
C84 C85 C86 C87 -1.2(2) . . . . ?
C85 C86 C87 C88 -1.0(2) . . . . ?
C86 C87 C88 C89 1.4(2) . . . . ?
C85 C84 C89 C88 -2.50(19) . . . . ?
C71 C84 C89 C88 -179.72(12) . . . . ?
C87 C88 C89 C84 0.3(2) . . . . ?
N4 C90 C91 C96 -93.14(13) . . . . ?
C103 C90 C91 C96 149.02(12) . . . . ?
C97 C90 C91 C96 24.55(16) . . . . ?
N4 C90 C91 C92 84.04(13) . . . . ?
C103 C90 C91 C92 -33.80(15) . . . . ?
C97 C90 C91 C92 -158.27(11) . . . . ?
C96 C91 C92 C93 -0.2(2) . . . . ?
C90 C91 C92 C93 -177.45(12) . . . . ?
C91 C92 C93 C94 0.5(2) . . . . ?
C92 C93 C94 C95 0.1(2) . . . . ?
C93 C94 C95 C96 -1.1(2) . . . . ?
C92 C91 C96 C95 -0.8(2) . . . . ?
C90 C91 C96 C95 176.39(12) . . . . ?
C94 C95 C96 C91 1.4(2) . . . . ?
N4 C90 C97 C102 -134.18(11) . . . . ?
C103 C90 C97 C102 -16.98(15) . . . . ?
C91 C90 C97 C102 107.46(13) . . . . ?
N4 C90 C97 C98 44.03(14) . . . . ?
C103 C90 C97 C98 161.23(11) . . . . ?
C91 C90 C97 C98 -74.33(14) . . . . ?
C102 C97 C98 C99 0.55(19) . . . . ?
C90 C97 C98 C99 -177.72(12) . . . . ?
C97 C98 C99 C100 0.1(2) . . . . ?
C98 C99 C100 C101 -0.8(2) . . . . ?
C99 C100 C101 C102 0.8(2) . . . . ?
C100 C101 C102 C97 -0.1(2) . . . . ?
C98 C97 C102 C101 -0.59(19) . . . . ?
C90 C97 C102 C101 177.66(12) . . . . ?
N4 C90 C103 C108 15.27(16) . . . . ?
C91 C90 C103 C108 132.79(12) . . . . ?
C97 C90 C103 C108 -100.88(13) . . . . ?
N4 C90 C103 C104 -167.60(11) . . . . ?
C91 C90 C103 C104 -50.08(15) . . . . ?
C97 C90 C103 C104 76.24(14) . . . . ?
C108 C103 C104 C105 1.7(2) . . . . ?
C90 C103 C104 C105 -175.53(13) . . . . ?
C103 C104 C105 C106 -0.4(2) . . . . ?
C104 C105 C106 C107 -1.0(2) . . . . ?
C105 C106 C107 C108 1.0(2) . . . . ?
C104 C103 C108 C107 -1.7(2) . . . . ?
C90 C103 C108 C107 175.39(13) . . . . ?
C106 C107 C108 C103 0.4(2) . . . . ?
C116 C111 C112 F21 178.42(11) . . . . ?
B2 C111 C112 F21 6.21(17) . . . . ?
C116 C111 C112 C113 -0.66(19) . . . . ?
B2 C111 C112 C113 -172.88(12) . . . . ?
F21 C112 C113 F22 1.16(18) . . . . ?
C111 C112 C113 F22 -179.73(12) . . . . ?
F21 C112 C113 C114 -179.65(12) . . . . ?
C111 C112 C113 C114 -0.5(2) . . . . ?
F22 C113 C114 F23 0.7(2) . . . . ?
C112 C113 C114 F23 -178.54(13) . . . . ?
F22 C113 C114 C115 -179.77(13) . . . . ?
C112 C113 C114 C115 1.0(2) . . . . ?
F23 C114 C115 F24 -1.7(2) . . . . ?
C113 C114 C115 F24 178.76(13) . . . . ?
F23 C114 C115 C116 179.25(13) . . . . ?
C113 C114 C115 C116 -0.3(2) . . . . ?
C112 C111 C116 F25 -177.13(12) . . . . ?
B2 C111 C116 F25 -5.6(2) . . . . ?
C112 C111 C116 C115 1.43(19) . . . . ?
B2 C111 C116 C115 172.99(13) . . . . ?
F24 C115 C116 F25 -1.5(2) . . . . ?
C114 C115 C116 F25 177.62(13) . . . . ?
F24 C115 C116 C111 179.92(13) . . . . ?
C114 C115 C116 C111 -1.0(2) . . . . ?
C122 C117 C118 F26 -178.77(10) . . . . ?
B2 C117 C118 F26 -6.89(16) . . . . ?
C122 C117 C118 C119 0.23(18) . . . . ?
B2 C117 C118 C119 172.11(11) . . . . ?
F26 C118 C119 F27 -0.47(18) . . . . ?
C117 C118 C119 F27 -179.50(11) . . . . ?
F26 C118 C119 C120 178.67(11) . . . . ?
C117 C118 C119 C120 -0.4(2) . . . . ?
F27 C119 C120 F28 -0.35(19) . . . . ?
C118 C119 C120 F28 -179.48(11) . . . . ?
F27 C119 C120 C121 179.17(12) . . . . ?
C118 C119 C120 C121 0.03(19) . . . . ?
F28 C120 C121 F29 1.02(19) . . . . ?
C119 C120 C121 F29 -178.50(12) . . . . ?
F28 C120 C121 C122 179.91(11) . . . . ?
C119 C120 C121 C122 0.40(19) . . . . ?
C118 C117 C122 F30 179.20(10) . . . . ?
B2 C117 C122 F30 8.05(18) . . . . ?
C118 C117 C122 C121 0.24(17) . . . . ?
B2 C117 C122 C121 -170.91(11) . . . . ?
F29 C121 C122 F30 -0.69(17) . . . . ?
C120 C121 C122 F30 -179.57(11) . . . . ?
F29 C121 C122 C117 178.33(11) . . . . ?
C120 C121 C122 C117 -0.55(19) . . . . ?
C128 C123 C124 F31 -177.16(11) . . . . ?
B2 C123 C124 F31 -3.71(17) . . . . ?
C128 C123 C124 C125 2.75(18) . . . . ?
B2 C123 C124 C125 176.20(11) . . . . ?
F31 C124 C125 F32 -0.94(18) . . . . ?
C123 C124 C125 F32 179.15(12) . . . . ?
F31 C124 C125 C126 177.63(11) . . . . ?
C123 C124 C125 C126 -2.3(2) . . . . ?
F32 C125 C126 F33 0.2(2) . . . . ?
C124 C125 C126 F33 -178.35(12) . . . . ?
F32 C125 C126 C127 179.05(12) . . . . ?
C124 C125 C126 C127 0.5(2) . . . . ?
F33 C126 C127 F34 -0.1(2) . . . . ?
C125 C126 C127 F34 -178.96(12) . . . . ?
F33 C126 C127 C128 179.36(12) . . . . ?
C125 C126 C127 C128 0.5(2) . . . . ?
F34 C127 C128 F35 0.10(17) . . . . ?
C126 C127 C128 F35 -179.40(11) . . . . ?
F34 C127 C128 C123 179.61(12) . . . . ?
C126 C127 C128 C123 0.1(2) . . . . ?
C124 C123 C128 F35 177.83(11) . . . . ?
B2 C123 C128 F35 4.95(18) . . . . ?
C124 C123 C128 C127 -1.64(18) . . . . ?
B2 C123 C128 C127 -174.52(11) . . . . ?
C134 C129 C130 F36 177.45(10) . . . . ?
B2 C129 C130 F36 0.52(17) . . . . ?
C134 C129 C130 C131 -4.31(18) . . . . ?
B2 C129 C130 C131 178.76(12) . . . . ?
F36 C130 C131 F37 0.09(18) . . . . ?
C129 C130 C131 F37 -178.21(12) . . . . ?
F36 C130 C131 C132 -179.97(12) . . . . ?
C129 C130 C131 C132 1.7(2) . . . . ?
F37 C131 C132 F38 2.3(2) . . . . ?
C130 C131 C132 F38 -177.64(13) . . . . ?
F37 C131 C132 C133 -178.49(13) . . . . ?
C130 C131 C132 C133 1.6(2) . . . . ?
F38 C132 C133 F39 -2.1(2) . . . . ?
C131 C132 C133 F39 178.68(13) . . . . ?
F38 C132 C133 C134 177.29(13) . . . . ?
C131 C132 C133 C134 -1.9(2) . . . . ?
F39 C133 C134 F40 -0.63(18) . . . . ?
C132 C133 C134 F40 179.97(12) . . . . ?
F39 C133 C134 C129 178.40(12) . . . . ?
C132 C133 C134 C129 -1.0(2) . . . . ?
C130 C129 C134 F40 -177.12(10) . . . . ?
B2 C129 C134 F40 -0.41(18) . . . . ?
C130 C129 C134 C133 3.90(18) . . . . ?
B2 C129 C134 C133 -179.40(12) . . . . ?
N2 C1 N1 C2 1.34(14) . . . . ?
Zn1 C1 N1 C2 178.92(9) . . . . ?
N2 C1 N1 C4 -179.44(10) . . . . ?
Zn1 C1 N1 C4 -1.87(16) . . . . ?
C3 C2 N1 C1 -0.60(15) . . . . ?
C3 C2 N1 C4 -179.76(11) . . . . ?
C11 C4 N1 C1 67.84(14) . . . . ?
C17 C4 N1 C1 -174.68(10) . . . . ?
C5 C4 N1 C1 -54.30(14) . . . . ?
C11 C4 N1 C2 -113.08(13) . . . . ?
C17 C4 N1 C2 4.39(16) . . . . ?
C5 C4 N1 C2 124.77(12) . . . . ?
N1 C1 N2 C3 -1.59(13) . . . . ?
Zn1 C1 N2 C3 -179.12(9) . . . . ?
N1 C1 N2 C23 -178.18(10) . . . . ?
Zn1 C1 N2 C23 4.30(17) . . . . ?
C2 C3 N2 C1 1.26(15) . . . . ?
C2 C3 N2 C23 177.71(11) . . . . ?
C30 C23 N2 C1 80.93(13) . . . . ?
C36 C23 N2 C1 -39.77(14) . . . . ?
C24 C23 N2 C1 -161.12(11) . . . . ?
C30 C23 N2 C3 -95.09(13) . . . . ?
C36 C23 N2 C3 144.22(12) . . . . ?
C24 C23 N2 C3 22.87(15) . . . . ?
N4 C68 N3 C69 -1.44(13) . . . . ?
Zn2 C68 N3 C69 173.38(9) . . . . ?
N4 C68 N3 C71 -176.67(10) . . . . ?
Zn2 C68 N3 C71 -1.85(16) . . . . ?
C70 C69 N3 C68 0.48(14) . . . . ?
C70 C69 N3 C71 175.34(11) . . . . ?
C84 C71 N3 C68 -67.68(13) . . . . ?
C78 C71 N3 C68 174.42(10) . . . . ?
C72 C71 N3 C68 54.06(13) . . . . ?
C84 C71 N3 C69 118.00(12) . . . . ?
C78 C71 N3 C69 0.10(16) . . . . ?
C72 C71 N3 C69 -120.26(12) . . . . ?
N3 C68 N4 C70 1.86(13) . . . . ?
Zn2 C68 N4 C70 -173.08(9) . . . . ?
N3 C68 N4 C90 172.75(10) . . . . ?
Zn2 C68 N4 C90 -2.19(16) . . . . ?
C69 C70 N4 C68 -1.60(14) . . . . ?
C69 C70 N4 C90 -172.26(11) . . . . ?
C103 C90 N4 C68 -78.70(13) . . . . ?
C91 C90 N4 C68 162.12(11) . . . . ?
C97 C90 N4 C68 39.93(14) . . . . ?
C103 C90 N4 C70 90.78(13) . . . . ?
C91 C90 N4 C70 -28.40(15) . . . . ?
C97 C90 N4 C70 -150.59(11) . . . . ?
C51 C50 B1 C44 104.61(13) . . . . ?
C55 C50 B1 C44 -71.84(13) . . . . ?
C51 C50 B1 C62 -18.75(17) . . . . ?
C55 C50 B1 C62 164.81(11) . . . . ?
C51 C50 B1 C56 -132.82(13) . . . . ?
C55 C50 B1 C56 50.73(15) . . . . ?
C49 C44 B1 C50 107.25(14) . . . . ?
C45 C44 B1 C50 -65.37(14) . . . . ?
C49 C44 B1 C62 -129.65(13) . . . . ?
C45 C44 B1 C62 57.73(15) . . . . ?
C49 C44 B1 C56 -14.68(18) . . . . ?
C45 C44 B1 C56 172.70(11) . . . . ?
C67 C62 B1 C50 140.11(12) . . . . ?
C63 C62 B1 C50 -49.60(15) . . . . ?
C67 C62 B1 C44 23.33(17) . . . . ?
C63 C62 B1 C44 -166.38(11) . . . . ?
C67 C62 B1 C56 -98.94(13) . . . . ?
C63 C62 B1 C56 71.36(13) . . . . ?
C57 C56 B1 C50 15.45(17) . . . . ?
C61 C56 B1 C50 -171.39(11) . . . . ?
C57 C56 B1 C44 131.45(13) . . . . ?
C61 C56 B1 C44 -55.39(15) . . . . ?
C57 C56 B1 C62 -106.09(13) . . . . ?
C61 C56 B1 C62 67.07(13) . . . . ?
C134 C129 B2 C111 -101.00(13) . . . . ?
C130 C129 B2 C111 75.51(13) . . . . ?
C134 C129 B2 C117 21.89(16) . . . . ?
C130 C129 B2 C117 -161.60(10) . . . . ?
C134 C129 B2 C123 135.65(12) . . . . ?
C130 C129 B2 C123 -47.84(14) . . . . ?
C116 C111 B2 C129 -104.19(14) . . . . ?
C112 C111 B2 C129 66.85(13) . . . . ?
C116 C111 B2 C117 133.14(13) . . . . ?
C112 C111 B2 C117 -55.83(15) . . . . ?
C116 C111 B2 C123 17.45(17) . . . . ?
C112 C111 B2 C123 -171.52(11) . . . . ?
C122 C117 B2 C129 -139.94(12) . . . . ?
C118 C117 B2 C129 49.41(14) . . . . ?
C122 C117 B2 C111 -23.96(16) . . . . ?
C118 C117 B2 C111 165.39(10) . . . . ?
C122 C117 B2 C123 99.64(13) . . . . ?
C118 C117 B2 C123 -71.01(13) . . . . ?
C128 C123 B2 C129 -19.42(16) . . . . ?
C124 C123 B2 C129 168.13(10) . . . . ?
C128 C123 B2 C111 -135.15(12) . . . . ?
C124 C123 B2 C111 52.40(15) . . . . ?
C128 C123 B2 C117 101.89(13) . . . . ?
C124 C123 B2 C117 -70.56(13) . . . . ?
