#------------------------------------------------------------------------------
#$Date: 2020-10-09 04:22:47 +0300 (Fri, 09 Oct 2020) $
#$Revision: 258263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559309.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_1559309
loop_
_publ_author_name
'Kirk, Martin L.'
'Dangi, Ranjana'
'Habel-Rodriguez, Diana'
'Yang, Jing'
'Shultz, David A.'
'Zhang, Jinyuan'
_publ_section_title
;
 Transferrable property relationships between magnetic exchange coupling
 and molecular conductance
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04350H
_journal_year                    2020
_chemical_formula_moiety         'C61 H72 B N9 O4 Zn, 2(C6 H14)'
_chemical_formula_sum            'C73 H100 B N9 O4 Zn'
_chemical_formula_weight         1243.79
_chemical_name_common            PyN
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.077(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5685(15)
_cell_length_b                   17.8590(15)
_cell_length_c                   22.7631(18)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      22.3419
_cell_measurement_theta_min      2.2402
_cell_volume                     6896.2(10)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12541
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         12541
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0701
_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)+(0.0732P)²+14.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                9295
_reflns_number_total             12541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04350h2.cif
_cod_data_source_block           rds175
_cod_database_code               1559309
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.34742(4) 0.58026(3) 0.34103(3) 0.01931(19) Uani d . . . 1 . .
O O1 0.4050(2) 0.56204(19) 0.27905(15) 0.0238(9) Uani d . . . 1 . .
O O2 0.3116(2) 0.67607(19) 0.28343(15) 0.0199(8) Uani d . . . 1 . .
O O3 0.5634(4) 0.5523(3) -0.0750(3) 0.081(2) Uani d . . . 1 . .
O O4 0.6059(3) 0.8058(2) -0.04404(18) 0.0370(11) Uani d . . . 1 . .
N N1 0.4823(4) 0.7363(3) 0.0785(3) 0.0539(18) Uani d . . . 1 . .
N N2 0.5850(3) 0.6195(3) -0.0792(2) 0.0433(15) Uani d . . . 1 . .
N N3 0.6024(3) 0.7401(2) -0.0662(2) 0.0293(12) Uani d . . . 1 . .
N N4 0.2338(3) 0.5485(2) 0.33845(18) 0.0190(10) Uani d . . . 1 . .
N N5 0.2232(3) 0.5350(2) 0.39589(19) 0.0198(10) Uani d . . . 1 . .
N N6 0.3692(3) 0.6438(2) 0.41895(18) 0.0217(11) Uani d . . . 1 . .
N N7 0.3307(3) 0.6168(2) 0.46015(19) 0.0231(11) Uani d . . . 1 . .
N N8 0.3956(3) 0.4875(2) 0.40018(19) 0.0217(10) Uani d . . . 1 . .
N N9 0.3573(3) 0.4801(2) 0.44593(19) 0.0220(11) Uani d . . . 1 . .
C C1 0.3988(3) 0.6144(3) 0.2382(2) 0.0214(12) Uani d . . . 1 . .
C C2 0.3456(3) 0.6766(3) 0.2406(2) 0.0183(12) Uani d . . . 1 . .
C C3 0.3340(3) 0.7348(3) 0.1945(2) 0.0185(12) Uani d . . . 1 . .
C C4 0.3790(3) 0.7299(3) 0.1535(2) 0.0257(13) Uani d . . . 1 . .
H H4 0.374502 0.768544 0.124147 0.031 Uiso calc U . R 1 . .
C C5 0.4325(4) 0.6693(3) 0.1528(3) 0.0302(15) Uani d . . . 1 . .
C C6 0.4418(3) 0.6124(3) 0.1942(3) 0.0273(14) Uani d . . . 1 . .
H H6 0.476814 0.572219 0.193166 0.033 Uiso calc U . R 1 . .
C C7 0.2757(3) 0.7979(3) 0.1941(2) 0.0210(12) Uani d . . . 1 . .
C C8 0.3016(3) 0.8445(3) 0.2524(2) 0.0258(13) Uani d . . . 1 . .
H H8A 0.307302 0.811812 0.287846 0.039 Uiso calc U . R 1 . .
H H8B 0.26183 0.882921 0.252604 0.039 Uiso calc U . R 1 . .
H H8C 0.352211 0.868621 0.254012 0.039 Uiso calc U . R 1 . .
C C9 0.2692(4) 0.8509(3) 0.1401(3) 0.0338(15) Uani d . . . 1 . .
H H9A 0.320496 0.87431 0.143053 0.051 Uiso calc U . R 1 . .
H H9B 0.229992 0.889707 0.14062 0.051 Uiso calc U . R 1 . .
H H9C 0.252958 0.822424 0.102066 0.051 Uiso calc U . R 1 . .
C C10 0.1931(3) 0.7660(3) 0.1891(3) 0.0270(13) Uani d . . . 1 . .
H H10A 0.175006 0.738564 0.15073 0.041 Uiso calc U . R 1 . .
H H10B 0.156552 0.807056 0.190222 0.041 Uiso calc U . R 1 . .
H H10C 0.195158 0.731914 0.223259 0.041 Uiso calc U . R 1 . .
C C11 0.4763(4) 0.6700(3) 0.1048(3) 0.0418(18) Uani d . . . 1 . .
C C12 0.5067(4) 0.6045(3) 0.0870(3) 0.048(2) Uani d . . . 1 . .
H H12 0.504024 0.558948 0.107862 0.057 Uiso calc U . R 1 . .
C C13 0.5407(5) 0.6060(4) 0.0388(3) 0.049(2) Uani d . . . 1 . .
H H13 0.560642 0.561405 0.025703 0.059 Uiso calc U . R 1 . .
C C14 0.5454(4) 0.6735(3) 0.0098(3) 0.047(2) Uani d . . . 1 . .
C C15 0.5170(5) 0.7371(4) 0.0324(3) 0.060(2) Uani d . . . 1 . .
H H15 0.522456 0.783884 0.014172 0.072 Uiso calc U . R 1 . .
C C16 0.5766(4) 0.6775(3) -0.0441(3) 0.0391(17) Uani d . . . 1 . .
C C17 0.6324(4) 0.6397(3) -0.1230(3) 0.0311(15) Uani d . . . 1 . .
C C18 0.6029(4) 0.5982(3) -0.1819(3) 0.0376(16) Uani d . . . 1 . .
H H18A 0.546424 0.607732 -0.198252 0.056 Uiso calc U . R 1 . .
H H18B 0.611752 0.544427 -0.174856 0.056 Uiso calc U . R 1 . .
H H18C 0.631376 0.615503 -0.211155 0.056 Uiso calc U . R 1 . .
C C19 0.7167(4) 0.6171(4) -0.0925(3) 0.0418(17) Uani d . . . 1 . .
H H19A 0.749914 0.626527 -0.120208 0.063 Uiso calc U . R 1 . .
H H19B 0.718415 0.56377 -0.082176 0.063 Uiso calc U . R 1 . .
H H19C 0.736122 0.646584 -0.055232 0.063 Uiso calc U . R 1 . .
C C20 0.6194(3) 0.7257(3) -0.1268(2) 0.0234(13) Uani d . . . 1 . .
C C21 0.5453(4) 0.7495(3) -0.1745(3) 0.0392(16) Uani d . . . 1 . .
H H21A 0.500995 0.71787 -0.17121 0.059 Uiso calc U . R 1 . .
H H21B 0.553753 0.743919 -0.2152 0.059 Uiso calc U . R 1 . .
H H21C 0.533384 0.801934 -0.167904 0.059 Uiso calc U . R 1 . .
C C22 0.6891(4) 0.7713(3) -0.1319(3) 0.0321(15) Uani d . . . 1 . .
H H22A 0.676894 0.824671 -0.130193 0.048 Uiso calc U . R 1 . .
H H22B 0.701335 0.760194 -0.170584 0.048 Uiso calc U . R 1 . .
H H22C 0.734658 0.758801 -0.098131 0.048 Uiso calc U . R 1 . .
C C23 0.1622(3) 0.5470(3) 0.2994(2) 0.0209(12) Uani d . . . 1 . .
C C24 0.1055(3) 0.5320(3) 0.3316(3) 0.0252(13) Uani d . . . 1 . .
H H24 0.050053 0.528004 0.315338 0.03 Uiso calc U . R 1 . .
C C25 0.1464(3) 0.5244(3) 0.3911(2) 0.0243(13) Uani d . . . 1 . .
C C26 0.1471(3) 0.5611(3) 0.2332(2) 0.0231(13) Uani d . . . 1 . .
C C27 0.2038(3) 0.5460(3) 0.2018(2) 0.0246(13) Uani d . . . 1 . .
H H27 0.253755 0.52646 0.222835 0.029 Uiso calc U . R 1 . .
C C28 0.1868(4) 0.5598(3) 0.1392(2) 0.0277(14) Uani d . . . 1 . .
H H28 0.226239 0.551046 0.118257 0.033 Uiso calc U . R 1 . .
C C29 0.1132(4) 0.5861(3) 0.1071(3) 0.0289(14) Uani d . . . 1 . .
C C30 0.0580(4) 0.6007(3) 0.1396(3) 0.0305(14) Uani d . . . 1 . .
H H30 0.007552 0.619255 0.118698 0.037 Uiso calc U . R 1 . .
C C31 0.0749(3) 0.5890(3) 0.2011(2) 0.0268(14) Uani d . . . 1 . .
H H31 0.036142 0.600335 0.222183 0.032 Uiso calc U . R 1 . .
C C32 0.0942(4) 0.5998(3) 0.0389(3) 0.0380(16) Uani d . . . 1 . .
H H32 0.036303 0.609655 0.024717 0.046 Uiso calc U . R 1 . .
C C33 0.1357(5) 0.6679(4) 0.0227(3) 0.057(2) Uani d . . . 1 . .
H H33A 0.122388 0.711904 0.043781 0.086 Uiso calc U . R 1 . .
H H33B 0.118651 0.676164 -0.021379 0.086 Uiso calc U . R 1 . .
H H33C 0.192788 0.659854 0.035055 0.086 Uiso calc U . R 1 . .
C C34 0.1112(4) 0.5301(4) 0.0049(3) 0.0456(18) Uani d . . . 1 . .
H H34A 0.168236 0.521981 0.014208 0.068 Uiso calc U . R 1 . .
H H34B 0.090147 0.53757 -0.038972 0.068 Uiso calc U . R 1 . .
H H34C 0.085978 0.486377 0.017809 0.068 Uiso calc U . R 1 . .
C C35 0.1149(3) 0.5066(3) 0.4451(3) 0.0313(14) Uani d . . . 1 . .
H H35A 0.14283 0.463014 0.466625 0.047 Uiso calc U . R 1 . .
H H35B 0.058481 0.495418 0.431118 0.047 Uiso calc U . R 1 . .
H H35C 0.123006 0.549686 0.472665 0.047 Uiso calc U . R 1 . .
C C36 0.3954(3) 0.7124(3) 0.4376(2) 0.0225(13) Uani d . . . 1 . .
C C37 0.3731(3) 0.7301(3) 0.4907(2) 0.0289(14) Uani d . . . 1 . .
H H37 0.383835 0.775274 0.513404 0.035 Uiso calc U . R 1 . .
C C38 0.3325(3) 0.6690(3) 0.5034(2) 0.0254(13) Uani d . . . 1 . .
C C39 0.4380(3) 0.7584(3) 0.4034(2) 0.0277(14) Uani d . . . 1 . .
C C40 0.4823(3) 0.7256(4) 0.3679(3) 0.0334(15) Uani d . . . 1 . .
H H40 0.486784 0.672628 0.367 0.04 Uiso calc U . R 1 . .
C C41 0.5201(4) 0.7694(4) 0.3338(3) 0.0490(19) Uani d . . . 1 . .
H H41 0.549918 0.746429 0.309409 0.059 Uiso calc U . R 1 . .
C C42 0.5143(4) 0.8482(4) 0.3354(3) 0.049(2) Uani d . . . 1 . .
C C43 0.4716(4) 0.8801(4) 0.3716(3) 0.0397(17) Uani d . . . 1 . .
H H43 0.467692 0.93303 0.373485 0.048 Uiso calc U . R 1 . .
C C44 0.4344(4) 0.8358(3) 0.4050(3) 0.0326(15) Uani d . . . 1 . .
H H44 0.405372 0.858965 0.429885 0.039 Uiso calc U . R 1 . .
C C45 0.5563(5) 0.8968(5) 0.2973(4) 0.075(3) Uani d . . . 1 . .
H H45 0.530653 0.946957 0.296288 0.09 Uiso calc U . R 1 . .
C C46 0.6362(6) 0.9108(7) 0.3273(4) 0.115(5) Uani d . . . 1 . .
H H46A 0.640596 0.924375 0.369767 0.172 Uiso calc U . R 1 . .
H H46B 0.656016 0.952022 0.306984 0.172 Uiso calc U . R 1 . .
H H46C 0.667482 0.86566 0.32598 0.172 Uiso calc U . R 1 . .
C C47 0.5360(4) 0.8734(4) 0.2310(3) 0.0485(19) Uani d . . . 1 . .
H H47A 0.556747 0.823075 0.227736 0.073 Uiso calc U . R 1 . .
H H47B 0.559564 0.908794 0.207918 0.073 Uiso calc U . R 1 . .
H H47C 0.478626 0.873206 0.21458 0.073 Uiso calc U . R 1 . .
C C48 0.2919(4) 0.6578(3) 0.5531(3) 0.0335(15) Uani d . . . 1 . .
H H48A 0.234884 0.653975 0.535344 0.05 Uiso calc U . R 1 . .
H H48B 0.303027 0.700521 0.581121 0.05 Uiso calc U . R 1 . .
H H48C 0.31117 0.611739 0.57541 0.05 Uiso calc U . R 1 . .
C C49 0.4457(3) 0.4293(3) 0.4068(2) 0.0217(13) Uani d . . . 1 . .
C C50 0.4384(3) 0.3844(3) 0.4550(2) 0.0263(14) Uani d . . . 1 . .
H H50 0.46643 0.339484 0.468757 0.032 Uiso calc U . R 1 . .
C C51 0.3828(3) 0.4177(3) 0.4787(2) 0.0254(13) Uani d . . . 1 . .
C C52 0.4993(3) 0.4183(3) 0.3672(2) 0.0268(13) Uani d . . . 1 . .
C C53 0.5387(4) 0.4763(4) 0.3477(3) 0.0436(18) Uani d . . . 1 . .
H H53 0.530927 0.526167 0.359477 0.052 Uiso calc U . R 1 . .
C C54 0.5901(4) 0.4625(5) 0.3107(3) 0.053(2) Uani d . . . 1 . .
H H54 0.615893 0.503483 0.297464 0.064 Uiso calc U . R 1 . .
C C55 0.6038(4) 0.3908(5) 0.2934(3) 0.055(2) Uani d . . . 1 . .
C C56 0.5657(4) 0.3331(5) 0.3137(3) 0.050(2) Uani d . . . 1 . .
H H56 0.574624 0.283252 0.302537 0.06 Uiso calc U . R 1 . .
C C57 0.5147(4) 0.3452(4) 0.3499(3) 0.0358(16) Uani d . . . 1 . .
H H57 0.489763 0.30377 0.363362 0.043 Uiso calc U . R 1 . .
C C58 0.6608(5) 0.3773(7) 0.2548(3) 0.089(3) Uani d . . . 1 . .
H H58 0.652444 0.324049 0.24111 0.107 Uiso calc U . R 1 . .
C C59 0.6416(6) 0.4232(8) 0.1978(4) 0.124(5) Uani d . . . 1 . .
H H59A 0.586164 0.41572 0.176031 0.186 Uiso calc U . R 1 . .
H H59B 0.675275 0.407559 0.171749 0.186 Uiso calc U . R 1 . .
H H59C 0.650822 0.476236 0.20816 0.186 Uiso calc U . R 1 . .
C C60 0.7446(5) 0.3813(10) 0.2930(4) 0.153(7) Uani d . . . 1 . .
H H60A 0.755887 0.43201 0.309254 0.229 Uiso calc U . R 1 . .
H H60B 0.780401 0.368799 0.267813 0.229 Uiso calc U . R 1 . .
H H60C 0.752091 0.345519 0.326658 0.229 Uiso calc U . R 1 . .
C C61 0.3496(4) 0.3914(3) 0.5287(3) 0.0340(15) Uani d . . . 1 . .
H H61A 0.354513 0.431209 0.559156 0.051 Uiso calc U . R 1 . .
H H61B 0.378419 0.34701 0.547786 0.051 Uiso calc U . R 1 . .
H H61C 0.293787 0.378792 0.512274 0.051 Uiso calc U . R 1 . .
B B1 0.2950(4) 0.5371(3) 0.4526(3) 0.0233(15) Uani d . . . 1 . .
H H1 0.276757 0.524317 0.489548 0.028 Uiso calc U . R 1 . .
C C1S 0.1791(9) 0.1071(10) 0.5375(7) 0.176(6) Uani d . . D 1 . .
H H1SA 0.220237 0.085732 0.570984 0.265 Uiso calc U . R 1 . .
H H1SB 0.184732 0.087184 0.498731 0.265 Uiso calc U . R 1 . .
H H1SC 0.127164 0.093634 0.54264 0.265 Uiso calc U . R 1 . .
C C2S 0.1879(12) 0.1971(11) 0.5379(10) 0.222(9) Uani d . . D 1 . .
H H2SA 0.244806 0.209331 0.548667 0.267 Uiso calc U . R 1 . .
H H2SB 0.165074 0.215376 0.495901 0.267 Uiso calc U . R 1 . .
C C3S 0.1485(9) 0.2427(9) 0.5820(7) 0.164(6) Uani d . . D 1 . .
H H3SA 0.09322 0.225945 0.575405 0.197 Uiso calc U . R 1 . .
H H3SB 0.176657 0.230831 0.624584 0.197 Uiso calc U . R 1 . .
C C4S 0.1495(10) 0.3301(9) 0.5727(8) 0.196(8) Uani d . . D 1 . .
H H4SA 0.204563 0.348206 0.581373 0.236 Uiso calc U . R 1 . .
H H4SB 0.122505 0.342876 0.530028 0.236 Uiso calc U . R 1 . .
C C5S 0.1078(11) 0.3669(10) 0.6153(8) 0.189(7) Uani d . . D 1 . .
H H5SA 0.051378 0.352715 0.604309 0.226 Uiso calc U . R 1 . .
H H5SB 0.131786 0.350869 0.657761 0.226 Uiso calc U . R 1 . .
C C6S 0.1162(13) 0.4494(11) 0.6095(10) 0.237(10) Uani d . . D 1 . .
H H6SA 0.084635 0.475209 0.633032 0.355 Uiso calc U . R 1 . .
H H6SB 0.097693 0.463786 0.566606 0.355 Uiso calc U . R 1 . .
H H6SC 0.1717 0.463458 0.625061 0.355 Uiso calc U . R 1 . .
C C7S 0.7085(12) 0.1143(9) 0.4159(8) 0.193(8) Uani d . . D 1 . .
H H7SA 0.662924 0.108889 0.432821 0.289 Uiso calc U . R 1 . .
H H7SB 0.739175 0.15834 0.433692 0.289 Uiso calc U . R 1 . .
H H7SC 0.741672 0.069476 0.425337 0.289 Uiso calc U . R 1 . .
C C8S 0.6813(13) 0.1234(9) 0.3498(9) 0.220(9) Uani d . . D 1 . .
H H8SA 0.641508 0.163685 0.338051 0.264 Uiso calc U . R 1 . .
H H8SB 0.660045 0.076218 0.329045 0.264 Uiso calc U . R 1 . .
C C9S 0.7623(16) 0.1457(18) 0.3374(14) 0.43(2) Uani d . . D 1 . .
H H9SA 0.778104 0.196895 0.352292 0.517 Uiso calc U . R 1 . .
H H9SB 0.804385 0.110146 0.357366 0.517 Uiso calc U . R 1 . .
C C11S 0.8189(12) 0.1688(15) 0.2529(9) 0.264(13) Uani d . . D 1 . .
H H11A 0.866481 0.143317 0.277807 0.317 Uiso calc U . R 1 . .
H H11B 0.825453 0.223303 0.260262 0.317 Uiso calc U . R 1 . .
C C10S 0.7467(14) 0.1416(12) 0.2716(13) 0.331(17) Uani d . . D 1 . .
H H10D 0.700713 0.173277 0.252406 0.398 Uiso calc U . R 1 . .
H H10E 0.73454 0.089376 0.257841 0.398 Uiso calc U . R 1 . .
C C12S 0.8101(17) 0.1521(17) 0.1843(10) 0.44(3) Uani d . . D 1 . .
H H12A 0.858612 0.12881 0.179428 0.656 Uiso calc U . R 1 . .
H H12B 0.80057 0.198956 0.161223 0.656 Uiso calc U . R 1 . .
H H12C 0.765661 0.117937 0.169228 0.656 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 N6 . . 134.08(16) ?
O1 Zn1 N4 . . 127.56(16) ?
N6 Zn1 N4 . . 97.92(17) ?
O1 Zn1 O2 . . 79.48(13) ?
N6 Zn1 O2 . . 92.63(15) ?
N4 Zn1 O2 . . 94.26(15) ?
O1 Zn1 N8 . . 97.39(15) ?
N6 Zn1 N8 . . 86.05(16) ?
N4 Zn1 N8 . . 91.51(16) ?
O2 Zn1 N8 . . 174.21(15) ?
C1 O1 Zn1 . . 115.5(3) ?
C2 O2 Zn1 . . 110.7(3) ?
C15 N1 C11 . . 117.4(5) ?
O3 N2 C16 . . 127.2(5) ?
O3 N2 C17 . . 120.3(4) ?
C16 N2 C17 . . 112.2(5) ?
O4 N3 C16 . . 127.0(4) ?
O4 N3 C20 . . 121.2(4) ?
C16 N3 C20 . . 111.5(4) ?
C23 N4 N5 . . 106.8(4) ?
C23 N4 Zn1 . . 139.5(3) ?
N5 N4 Zn1 . . 112.8(3) ?
C25 N5 N4 . . 109.1(4) ?
C25 N5 B1 . . 130.8(4) ?
N4 N5 B1 . . 120.0(4) ?
C36 N6 N7 . . 107.1(4) ?
C36 N6 Zn1 . . 138.7(4) ?
N7 N6 Zn1 . . 112.3(3) ?
C38 N7 N6 . . 109.4(4) ?
C38 N7 B1 . . 130.4(5) ?
N6 N7 B1 . . 120.2(4) ?
C49 N8 N9 . . 105.9(4) ?
C49 N8 Zn1 . . 143.2(4) ?
N9 N8 Zn1 . . 110.6(3) ?
C51 N9 N8 . . 109.7(4) ?
C51 N9 B1 . . 129.5(4) ?
N8 N9 B1 . . 120.8(4) ?
O1 C1 C6 . . 122.1(5) ?
O1 C1 C2 . . 117.0(4) ?
C6 C1 C2 . . 120.9(5) ?
O2 C2 C3 . . 123.7(5) ?
O2 C2 C1 . . 117.1(5) ?
C3 C2 C1 . . 119.2(4) ?
C4 C3 C2 . . 116.5(5) ?
C4 C3 C7 . . 123.4(5) ?
C2 C3 C7 . . 120.1(4) ?
C3 C4 C5 . . 123.4(5) ?
C3 C4 H4 . . 118.3 ?
C5 C4 H4 . . 118.3 ?
C6 C5 C4 . . 120.9(5) ?
C6 C5 C11 . . 121.2(5) ?
C4 C5 C11 . . 117.9(5) ?
C5 C6 C1 . . 118.9(5) ?
C5 C6 H6 . . 120.5 ?
C1 C6 H6 . . 120.5 ?
C3 C7 C8 . . 110.5(4) ?
C3 C7 C9 . . 111.8(4) ?
C8 C7 C9 . . 107.7(4) ?
C3 C7 C10 . . 110.3(4) ?
C8 C7 C10 . . 109.1(4) ?
C9 C7 C10 . . 107.3(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 122.1(5) ?
N1 C11 C5 . . 116.6(5) ?
C12 C11 C5 . . 121.2(5) ?
C13 C12 C11 . . 119.7(6) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 119.2(6) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C15 . . 117.4(5) ?
C13 C14 C16 . . 121.5(5) ?
C15 C14 C16 . . 121.1(6) ?
N1 C15 C14 . . 124.1(6) ?
N1 C15 H15 . . 118.0 ?
C14 C15 H15 . . 118.0 ?
N2 C16 N3 . . 108.5(5) ?
N2 C16 C14 . . 125.6(5) ?
N3 C16 C14 . . 125.9(5) ?
N2 C17 C18 . . 110.7(5) ?
N2 C17 C19 . . 106.0(5) ?
C18 C17 C19 . . 110.3(5) ?
N2 C17 C20 . . 100.2(4) ?
C18 C17 C20 . . 115.2(5) ?
C19 C17 C20 . . 113.6(5) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C20 N3 . . 109.8(4) ?
C22 C20 C21 . . 111.0(5) ?
N3 C20 C21 . . 105.6(4) ?
C22 C20 C17 . . 115.5(5) ?
N3 C20 C17 . . 100.3(4) ?
C21 C20 C17 . . 113.7(5) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N4 C23 C24 . . 109.1(5) ?
N4 C23 C26 . . 124.1(5) ?
C24 C23 C26 . . 126.7(5) ?
C25 C24 C23 . . 105.9(5) ?
C25 C24 H24 . . 127.0 ?
C23 C24 H24 . . 127.0 ?
N5 C25 C24 . . 109.1(5) ?
N5 C25 C35 . . 122.7(5) ?
C24 C25 C35 . . 128.2(5) ?
C31 C26 C27 . . 118.7(5) ?
C31 C26 C23 . . 119.7(5) ?
C27 C26 C23 . . 121.6(5) ?
C26 C27 C28 . . 119.7(5) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C29 C28 C27 . . 121.1(5) ?
C29 C28 H28 . . 119.4 ?
C27 C28 H28 . . 119.4 ?
C30 C29 C28 . . 117.8(5) ?
C30 C29 C32 . . 121.0(5) ?
C28 C29 C32 . . 121.2(6) ?
C31 C30 C29 . . 121.4(6) ?
C31 C30 H30 . . 119.3 ?
C29 C30 H30 . . 119.3 ?
C30 C31 C26 . . 121.2(5) ?
C30 C31 H31 . . 119.4 ?
C26 C31 H31 . . 119.4 ?
C33 C32 C29 . . 112.8(5) ?
C33 C32 C34 . . 111.1(6) ?
C29 C32 C34 . . 111.4(5) ?
C33 C32 H32 . . 107.1 ?
C29 C32 H32 . . 107.1 ?
C34 C32 H32 . . 107.1 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C25 C35 H35A . . 109.5 ?
C25 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C25 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N6 C36 C37 . . 109.3(5) ?
N6 C36 C39 . . 121.6(5) ?
C37 C36 C39 . . 129.0(5) ?
C38 C37 C36 . . 106.2(5) ?
C38 C37 H37 . . 126.9 ?
C36 C37 H37 . . 126.9 ?
N7 C38 C37 . . 108.1(5) ?
N7 C38 C48 . . 122.2(5) ?
C37 C38 C48 . . 129.7(5) ?
C44 C39 C40 . . 118.2(6) ?
C44 C39 C36 . . 120.8(5) ?
C40 C39 C36 . . 121.0(5) ?
C41 C40 C39 . . 120.7(6) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C40 C41 C42 . . 120.0(7) ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C43 C42 C41 . . 118.9(6) ?
C43 C42 C45 . . 121.3(7) ?
C41 C42 C45 . . 119.8(7) ?
C42 C43 C44 . . 120.4(6) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 121.9(6) ?
C43 C44 H44 . . 119.1 ?
C39 C44 H44 . . 119.1 ?
C46 C45 C47 . . 118.5(8) ?
C46 C45 C42 . . 112.7(7) ?
C47 C45 C42 . . 112.4(6) ?
C46 C45 H45 . . 103.7 ?
C47 C45 H45 . . 103.7 ?
C42 C45 H45 . . 103.7 ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C38 C48 H48A . . 109.5 ?
C38 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C38 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
N8 C49 C50 . . 110.1(5) ?
N8 C49 C52 . . 122.4(5) ?
C50 C49 C52 . . 127.5(5) ?
C51 C50 C49 . . 106.3(5) ?
C51 C50 H50 . . 126.8 ?
C49 C50 H50 . . 126.8 ?
N9 C51 C50 . . 108.1(5) ?
N9 C51 C61 . . 122.9(5) ?
C50 C51 C61 . . 128.9(5) ?
C53 C52 C57 . . 117.2(6) ?
C53 C52 C49 . . 123.2(6) ?
C57 C52 C49 . . 119.5(5) ?
C52 C53 C54 . . 120.9(7) ?
C52 C53 H53 . . 119.5 ?
C54 C53 H53 . . 119.5 ?
C55 C54 C53 . . 121.4(7) ?
C55 C54 H54 . . 119.3 ?
C53 C54 H54 . . 119.3 ?
C56 C55 C54 . . 117.5(6) ?
C56 C55 C58 . . 122.1(8) ?
C54 C55 C58 . . 120.3(8) ?
C55 C56 C57 . . 122.2(7) ?
C55 C56 H56 . . 118.9 ?
C57 C56 H56 . . 118.9 ?
C56 C57 C52 . . 120.8(6) ?
C56 C57 H57 . . 119.6 ?
C52 C57 H57 . . 119.6 ?
C59 C58 C60 . . 116.1(9) ?
C59 C58 C55 . . 112.5(8) ?
C60 C58 C55 . . 110.8(7) ?
C59 C58 H58 . . 105.5 ?
C60 C58 H58 . . 105.5 ?
C55 C58 H58 . . 105.5 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C51 C61 H61A . . 109.5 ?
C51 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C51 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N9 B1 N7 . . 110.0(5) ?
N9 B1 N5 . . 110.4(4) ?
N7 B1 N5 . . 109.4(4) ?
N9 B1 H1 . . 109.0 ?
N7 B1 H1 . . 109.0 ?
N5 B1 H1 . . 109.0 ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C3S C2S C1S . . 117.2(16) ?
C3S C2S H2SA . . 108.0 ?
C1S C2S H2SA . . 108.0 ?
C3S C2S H2SB . . 108.0 ?
C1S C2S H2SB . . 108.0 ?
H2SA C2S H2SB . . 107.2 ?
C4S C3S C2S . . 113.7(13) ?
C4S C3S H3SA . . 108.8 ?
C2S C3S H3SA . . 108.8 ?
C4S C3S H3SB . . 108.8 ?
C2S C3S H3SB . . 108.8 ?
H3SA C3S H3SB . . 107.7 ?
C5S C4S C3S . . 108.7(12) ?
C5S C4S H4SA . . 109.9 ?
C3S C4S H4SA . . 109.9 ?
C5S C4S H4SB . . 109.9 ?
C3S C4S H4SB . . 109.9 ?
H4SA C4S H4SB . . 108.3 ?
C6S C5S C4S . . 107.3(14) ?
C6S C5S H5SA . . 110.3 ?
C4S C5S H5SA . . 110.3 ?
C6S C5S H5SB . . 110.3 ?
C4S C5S H5SB . . 110.3 ?
H5SA C5S H5SB . . 108.5 ?
C5S C6S H6SA . . 109.5 ?
C5S C6S H6SB . . 109.5 ?
H6SA C6S H6SB . . 109.5 ?
C5S C6S H6SC . . 109.5 ?
H6SA C6S H6SC . . 109.5 ?
H6SB C6S H6SC . . 109.5 ?
C8S C7S H7SA . . 109.5 ?
C8S C7S H7SB . . 109.5 ?
H7SA C7S H7SB . . 109.5 ?
C8S C7S H7SC . . 109.5 ?
H7SA C7S H7SC . . 109.5 ?
H7SB C7S H7SC . . 109.5 ?
C7S C8S C9S . . 98.2(18) ?
C7S C8S H8SA . . 112.1 ?
C9S C8S H8SA . . 112.1 ?
C7S C8S H8SB . . 112.1 ?
C9S C8S H8SB . . 112.1 ?
H8SA C8S H8SB . . 109.8 ?
C10S C9S C8S . . 104.(2) ?
C10S C9S H9SA . . 111.0 ?
C8S C9S H9SA . . 111.0 ?
C10S C9S H9SB . . 111.0 ?
C8S C9S H9SB . . 111.0 ?
H9SA C9S H9SB . . 109.0 ?
C10S C11S C12S . . 110.(2) ?
C10S C11S H11A . . 109.6 ?
C12S C11S H11A . . 109.6 ?
C10S C11S H11B . . 109.6 ?
C12S C11S H11B . . 109.6 ?
H11A C11S H11B . . 108.1 ?
C9S C10S C11S . . 109.(2) ?
C9S C10S H10D . . 109.9 ?
C11S C10S H10D . . 109.9 ?
C9S C10S H10E . . 109.9 ?
C11S C10S H10E . . 109.9 ?
H10D C10S H10E . . 108.3 ?
C11S C12S H12A . . 109.5 ?
C11S C12S H12B . . 109.5 ?
H12A C12S H12B . . 109.5 ?
C11S C12S H12C . . 109.5 ?
H12A C12S H12C . . 109.5 ?
H12B C12S H12C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.965(3) ?
Zn1 N6 . 2.056(4) ?
Zn1 N4 . 2.061(4) ?
Zn1 O2 . 2.148(3) ?
Zn1 N8 . 2.164(4) ?
O1 C1 . 1.303(6) ?
O2 C2 . 1.269(6) ?
O3 N2 . 1.270(6) ?
O4 N3 . 1.273(6) ?
N1 C15 . 1.343(7) ?
N1 C11 . 1.344(8) ?
N2 C16 . 1.341(7) ?
N2 C17 . 1.500(7) ?
N3 C16 . 1.352(7) ?
N3 C20 . 1.509(6) ?
N4 C23 . 1.339(7) ?
N4 N5 . 1.389(5) ?
N5 C25 . 1.338(7) ?
N5 B1 . 1.553(8) ?
N6 C36 . 1.339(7) ?
N6 N7 . 1.378(6) ?
N7 C38 . 1.350(7) ?
N7 B1 . 1.548(8) ?
N8 C49 . 1.344(7) ?
N8 N9 . 1.386(6) ?
N9 C51 . 1.352(7) ?
N9 B1 . 1.531(8) ?
C1 C6 . 1.403(7) ?
C1 C2 . 1.463(7) ?
C2 C3 . 1.454(7) ?
C3 C4 . 1.373(7) ?
C3 C7 . 1.521(7) ?
C4 C5 . 1.436(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.366(8) ?
C5 C11 . 1.491(7) ?
C6 H6 . 0.95 ?
C7 C8 . 1.531(7) ?
C7 C9 . 1.532(7) ?
C7 C10 . 1.536(8) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.388(9) ?
C12 C13 . 1.378(8) ?
C12 H12 . 0.95 ?
C13 C14 . 1.387(9) ?
C13 H13 . 0.95 ?
C14 C15 . 1.392(9) ?
C14 C16 . 1.469(8) ?
C15 H15 . 0.95 ?
C17 C18 . 1.501(8) ?
C17 C19 . 1.517(9) ?
C17 C20 . 1.553(8) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C22 . 1.499(7) ?
C20 C21 . 1.523(8) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.410(7) ?
C23 C26 . 1.482(7) ?
C24 C25 . 1.365(8) ?
C24 H24 . 0.95 ?
C25 C35 . 1.507(7) ?
C26 C31 . 1.382(8) ?
C26 C27 . 1.395(8) ?
C27 C28 . 1.400(8) ?
C27 H27 . 0.95 ?
C28 C29 . 1.392(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.388(8) ?
C29 C32 . 1.519(8) ?
C30 C31 . 1.371(8) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.512(9) ?
C32 C34 . 1.535(9) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.399(8) ?
C36 C39 . 1.465(8) ?
C37 C38 . 1.375(8) ?
C37 H37 . 0.95 ?
C38 C48 . 1.501(8) ?
C39 C44 . 1.385(8) ?
C39 C40 . 1.388(8) ?
C40 C41 . 1.387(9) ?
C40 H40 . 0.95 ?
C41 C42 . 1.412(10) ?
C41 H41 . 0.95 ?
C42 C43 . 1.374(10) ?
C42 C45 . 1.544(9) ?
C43 C44 . 1.375(9) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.416(12) ?
C45 C47 . 1.515(10) ?
C45 H45 . 1.0 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.392(8) ?
C49 C52 . 1.478(8) ?
C50 C51 . 1.367(8) ?
C50 H50 . 0.95 ?
C51 C61 . 1.485(8) ?
C52 C53 . 1.380(9) ?
C52 C57 . 1.409(8) ?
C53 C54 . 1.408(9) ?
C53 H53 . 0.95 ?
C54 C55 . 1.381(11) ?
C54 H54 . 0.95 ?
C55 C56 . 1.373(11) ?
C55 C58 . 1.511(10) ?
C56 C57 . 1.384(9) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.499(12) ?
C58 C60 . 1.503(12) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
B1 H1 . 1.0 ?
C1S C2S . 1.616(16) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C2S C3S . 1.584(15) ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C3S C4S . 1.576(15) ?
C3S H3SA . 0.99 ?
C3S H3SB . 0.99 ?
C4S C5S . 1.511(15) ?
C4S H4SA . 0.99 ?
C4S H4SB . 0.99 ?
C5S C6S . 1.490(16) ?
C5S H5SA . 0.99 ?
C5S H5SB . 0.99 ?
C6S H6SA . 0.98 ?
C6S H6SB . 0.98 ?
C6S H6SC . 0.98 ?
C7S C8S . 1.465(16) ?
C7S H7SA . 0.98 ?
C7S H7SB . 0.98 ?
C7S H7SC . 0.98 ?
C8S C9S . 1.572(19) ?
C8S H8SA . 0.99 ?
C8S H8SB . 0.99 ?
C9S C10S . 1.45(2) ?
C9S H9SA . 0.99 ?
C9S H9SB . 0.99 ?
C11S C10S . 1.518(17) ?
C11S C12S . 1.556(17) ?
C11S H11A . 0.99 ?
C11S H11B . 0.99 ?
C10S H10D . 0.99 ?
C10S H10E . 0.99 ?
C12S H12A . 0.98 ?
C12S H12B . 0.98 ?
C12S H12C . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 N4 N5 C25 . . . . 1.0(5) ?
Zn1 N4 N5 C25 . . . . 172.0(3) ?
C23 N4 N5 B1 . . . . -176.8(4) ?
Zn1 N4 N5 B1 . . . . -5.8(5) ?
C36 N6 N7 C38 . . . . 0.7(6) ?
Zn1 N6 N7 C38 . . . . -166.4(4) ?
C36 N6 N7 B1 . . . . -178.4(5) ?
Zn1 N6 N7 B1 . . . . 14.6(5) ?
C49 N8 N9 C51 . . . . -1.2(6) ?
Zn1 N8 N9 C51 . . . . 174.0(3) ?
C49 N8 N9 B1 . . . . -179.9(5) ?
Zn1 N8 N9 B1 . . . . -4.7(6) ?
Zn1 O1 C1 C6 . . . . 174.4(4) ?
Zn1 O1 C1 C2 . . . . -4.5(6) ?
Zn1 O2 C2 C3 . . . . -179.4(4) ?
Zn1 O2 C2 C1 . . . . 1.0(6) ?
O1 C1 C2 O2 . . . . 2.2(7) ?
C6 C1 C2 O2 . . . . -176.8(5) ?
O1 C1 C2 C3 . . . . -177.4(5) ?
C6 C1 C2 C3 . . . . 3.6(8) ?
O2 C2 C3 C4 . . . . 175.9(5) ?
C1 C2 C3 C4 . . . . -4.5(7) ?
O2 C2 C3 C7 . . . . -2.8(8) ?
C1 C2 C3 C7 . . . . 176.8(5) ?
C2 C3 C4 C5 . . . . 3.1(8) ?
C7 C3 C4 C5 . . . . -178.3(5) ?
C3 C4 C5 C6 . . . . -0.4(9) ?
C3 C4 C5 C11 . . . . 178.5(6) ?
C4 C5 C6 C1 . . . . -0.7(9) ?
C11 C5 C6 C1 . . . . -179.7(6) ?
O1 C1 C6 C5 . . . . -179.8(5) ?
C2 C1 C6 C5 . . . . -0.9(9) ?
C4 C3 C7 C8 . . . . -115.5(6) ?
C2 C3 C7 C8 . . . . 63.1(6) ?
C4 C3 C7 C9 . . . . 4.4(7) ?
C2 C3 C7 C9 . . . . -177.0(5) ?
C4 C3 C7 C10 . . . . 123.7(6) ?
C2 C3 C7 C10 . . . . -57.7(6) ?
C15 N1 C11 C12 . . . . 2.0(12) ?
C15 N1 C11 C5 . . . . -175.6(7) ?
C6 C5 C11 N1 . . . . -160.7(7) ?
C4 C5 C11 N1 . . . . 20.3(9) ?
C6 C5 C11 C12 . . . . 21.7(11) ?
C4 C5 C11 C12 . . . . -157.3(7) ?
N1 C11 C12 C13 . . . . -3.3(12) ?
C5 C11 C12 C13 . . . . 174.2(7) ?
C11 C12 C13 C14 . . . . 1.3(12) ?
C12 C13 C14 C15 . . . . 1.8(12) ?
C12 C13 C14 C16 . . . . -176.2(7) ?
C11 N1 C15 C14 . . . . 1.4(13) ?
C13 C14 C15 N1 . . . . -3.2(13) ?
C16 C14 C15 N1 . . . . 174.8(8) ?
O3 N2 C16 N3 . . . . -175.8(7) ?
C17 N2 C16 N3 . . . . 10.3(8) ?
O3 N2 C16 C14 . . . . 4.8(13) ?
C17 N2 C16 C14 . . . . -169.1(7) ?
O4 N3 C16 N2 . . . . -177.7(6) ?
C20 N3 C16 N2 . . . . 8.7(8) ?
O4 N3 C16 C14 . . . . 1.7(11) ?
C20 N3 C16 C14 . . . . -171.9(7) ?
C13 C14 C16 N2 . . . . 17.3(12) ?
C15 C14 C16 N2 . . . . -160.6(8) ?
C13 C14 C16 N3 . . . . -162.0(8) ?
C15 C14 C16 N3 . . . . 20.1(12) ?
O3 N2 C17 C18 . . . . 40.0(9) ?
C16 N2 C17 C18 . . . . -145.6(6) ?
O3 N2 C17 C19 . . . . -79.7(8) ?
C16 N2 C17 C19 . . . . 94.7(7) ?
O3 N2 C17 C20 . . . . 162.1(6) ?
C16 N2 C17 C20 . . . . -23.5(7) ?
O4 N3 C20 C22 . . . . 41.5(7) ?
C16 N3 C20 C22 . . . . -144.5(6) ?
O4 N3 C20 C21 . . . . -78.2(6) ?
C16 N3 C20 C21 . . . . 95.8(6) ?
O4 N3 C20 C17 . . . . 163.5(5) ?
C16 N3 C20 C17 . . . . -22.5(6) ?
N2 C17 C20 C22 . . . . 143.2(5) ?
C18 C17 C20 C22 . . . . -98.1(6) ?
C19 C17 C20 C22 . . . . 30.6(7) ?
N2 C17 C20 N3 . . . . 25.3(5) ?
C18 C17 C20 N3 . . . . 144.1(5) ?
C19 C17 C20 N3 . . . . -87.2(5) ?
N2 C17 C20 C21 . . . . -86.9(5) ?
C18 C17 C20 C21 . . . . 31.9(7) ?
C19 C17 C20 C21 . . . . 160.6(5) ?
N5 N4 C23 C24 . . . . -0.4(6) ?
Zn1 N4 C23 C24 . . . . -167.6(4) ?
N5 N4 C23 C26 . . . . 178.1(5) ?
Zn1 N4 C23 C26 . . . . 11.0(9) ?
N4 C23 C24 C25 . . . . -0.3(6) ?
C26 C23 C24 C25 . . . . -178.8(5) ?
N4 N5 C25 C24 . . . . -1.2(6) ?
B1 N5 C25 C24 . . . . 176.3(5) ?
N4 N5 C25 C35 . . . . 178.5(5) ?
B1 N5 C25 C35 . . . . -4.0(8) ?
C23 C24 C25 N5 . . . . 0.9(6) ?
C23 C24 C25 C35 . . . . -178.8(5) ?
N4 C23 C26 C31 . . . . -153.0(5) ?
C24 C23 C26 C31 . . . . 25.3(8) ?
N4 C23 C26 C27 . . . . 27.8(8) ?
C24 C23 C26 C27 . . . . -153.9(5) ?
C31 C26 C27 C28 . . . . 0.4(8) ?
C23 C26 C27 C28 . . . . 179.6(5) ?
C26 C27 C28 C29 . . . . -2.1(8) ?
C27 C28 C29 C30 . . . . 2.2(8) ?
C27 C28 C29 C32 . . . . -178.9(5) ?
C28 C29 C30 C31 . . . . -0.6(9) ?
C32 C29 C30 C31 . . . . -179.5(5) ?
C29 C30 C31 C26 . . . . -1.0(9) ?
C27 C26 C31 C30 . . . . 1.1(8) ?
C23 C26 C31 C30 . . . . -178.1(5) ?
C30 C29 C32 C33 . . . . 106.7(7) ?
C28 C29 C32 C33 . . . . -72.2(8) ?
C30 C29 C32 C34 . . . . -127.6(6) ?
C28 C29 C32 C34 . . . . 53.5(8) ?
N7 N6 C36 C37 . . . . -0.6(6) ?
Zn1 N6 C36 C37 . . . . 161.2(4) ?
N7 N6 C36 C39 . . . . -178.8(5) ?
Zn1 N6 C36 C39 . . . . -17.0(9) ?
N6 C36 C37 C38 . . . . 0.2(6) ?
C39 C36 C37 C38 . . . . 178.3(5) ?
N6 N7 C38 C37 . . . . -0.6(6) ?
B1 N7 C38 C37 . . . . 178.4(5) ?
N6 N7 C38 C48 . . . . 176.8(5) ?
B1 N7 C38 C48 . . . . -4.3(9) ?
C36 C37 C38 N7 . . . . 0.2(6) ?
C36 C37 C38 C48 . . . . -176.9(6) ?
N6 C36 C39 C44 . . . . 150.9(6) ?
C37 C36 C39 C44 . . . . -26.9(9) ?
N6 C36 C39 C40 . . . . -28.3(8) ?
C37 C36 C39 C40 . . . . 153.9(6) ?
C44 C39 C40 C41 . . . . -1.7(9) ?
C36 C39 C40 C41 . . . . 177.6(6) ?
C39 C40 C41 C42 . . . . 0.6(10) ?
C40 C41 C42 C43 . . . . 0.7(10) ?
C40 C41 C42 C45 . . . . -179.9(6) ?
C41 C42 C43 C44 . . . . -0.8(10) ?
C45 C42 C43 C44 . . . . 179.8(6) ?
C42 C43 C44 C39 . . . . -0.4(9) ?
C40 C39 C44 C43 . . . . 1.6(9) ?
C36 C39 C44 C43 . . . . -177.7(5) ?
C43 C42 C45 C46 . . . . 94.7(11) ?
C41 C42 C45 C46 . . . . -84.7(10) ?
C43 C42 C45 C47 . . . . -128.3(8) ?
C41 C42 C45 C47 . . . . 52.3(10) ?
N9 N8 C49 C50 . . . . 1.4(6) ?
Zn1 N8 C49 C50 . . . . -171.2(5) ?
N9 N8 C49 C52 . . . . -178.4(5) ?
Zn1 N8 C49 C52 . . . . 9.0(9) ?
N8 C49 C50 C51 . . . . -1.0(6) ?
C52 C49 C50 C51 . . . . 178.8(5) ?
N8 N9 C51 C50 . . . . 0.6(6) ?
B1 N9 C51 C50 . . . . 179.2(5) ?
N8 N9 C51 C61 . . . . -176.2(5) ?
B1 N9 C51 C61 . . . . 2.4(9) ?
C49 C50 C51 N9 . . . . 0.2(6) ?
C49 C50 C51 C61 . . . . 176.8(6) ?
N8 C49 C52 C53 . . . . 39.8(8) ?
C50 C49 C52 C53 . . . . -140.0(6) ?
N8 C49 C52 C57 . . . . -143.2(5) ?
C50 C49 C52 C57 . . . . 37.1(8) ?
C57 C52 C53 C54 . . . . 1.8(9) ?
C49 C52 C53 C54 . . . . 179.0(5) ?
C52 C53 C54 C55 . . . . -0.9(10) ?
C53 C54 C55 C56 . . . . -0.3(10) ?
C53 C54 C55 C58 . . . . -178.6(6) ?
C54 C55 C56 C57 . . . . 0.5(10) ?
C58 C55 C56 C57 . . . . 178.7(6) ?
C55 C56 C57 C52 . . . . 0.5(10) ?
C53 C52 C57 C56 . . . . -1.6(8) ?
C49 C52 C57 C56 . . . . -178.9(5) ?
C56 C55 C58 C59 . . . . 127.8(10) ?
C54 C55 C58 C59 . . . . -54.0(12) ?
C56 C55 C58 C60 . . . . -100.4(12) ?
C54 C55 C58 C60 . . . . 77.8(12) ?
C51 N9 B1 N7 . . . . 124.8(6) ?
N8 N9 B1 N7 . . . . -56.8(6) ?
C51 N9 B1 N5 . . . . -114.4(6) ?
N8 N9 B1 N5 . . . . 64.0(6) ?
C38 N7 B1 N9 . . . . -126.7(6) ?
N6 N7 B1 N9 . . . . 52.2(6) ?
C38 N7 B1 N5 . . . . 111.9(6) ?
N6 N7 B1 N5 . . . . -69.2(6) ?
C25 N5 B1 N9 . . . . 124.5(5) ?
N4 N5 B1 N9 . . . . -58.2(6) ?
C25 N5 B1 N7 . . . . -114.3(6) ?
N4 N5 B1 N7 . . . . 63.0(6) ?
C1S C2S C3S C4S . . . . -171.8(16) ?
C2S C3S C4S C5S . . . . 177.8(15) ?
C3S C4S C5S C6S . . . . 174.9(17) ?
C7S C8S C9S C10S . . . . 169.(2) ?
C8S C9S C10S C11S . . . . 175.0(18) ?
C12S C11S C10S C9S . . . . 170.(2) ?
