#------------------------------------------------------------------------------
#$Date: 2020-05-04 19:50:11 +0300 (Mon, 04 May 2020) $
#$Revision: 251494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704278.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_7704278
loop_
_publ_author_name
'Song, Jian-Biao'
'Wang, Pengfei'
'Yan, Li'
'Hao, Liang'
'Khan, Maroof Ahmad'
'Liu, Gui-Lei'
'Li, Hui'
_publ_section_title
;
 Crystal structures, red-shifted luminescence and iodide-anion recognition
 properties of four novel D-A type Zn(ii) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4358
_journal_page_last               4368
_journal_paper_doi               10.1039/c9dt04840e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C75 H94 N6 O5 Zn2'
_chemical_formula_weight         1290.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-15 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.102(6)
_cell_length_b                   13.649(3)
_cell_length_c                   33.418(7)
_cell_measurement_reflns_used    7679
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.31
_cell_volume                     14186(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            89615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_min         1.383
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.960
_exptl_transmission_factor_min   0.744
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12890
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0653
_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)+(0.0936P)²+0.0884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6392
_reflns_number_total             12890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04840e2.cif
_cod_data_source_block           1
_cod_database_code               7704278
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08839(2) 0.25781(4) 0.18599(2) 0.0477(2) Uani 1 1 d . . . . .
O2 O 0.07442(10) 0.2508(2) 0.12848(9) 0.0448(9) Uani 1 1 d . . . . .
O1 O 0.14269(12) 0.1904(3) 0.18516(11) 0.0688(11) Uani 1 1 d . . . . .
N1 N 0.10829(14) 0.3403(3) 0.23369(13) 0.0549(12) Uani 1 1 d . . . . .
N2 N 0.03848(13) 0.3591(3) 0.19033(12) 0.0468(11) Uani 1 1 d . . . . .
N6 N -0.04868(15) 0.6437(4) 0.29434(14) 0.0612(13) Uani 1 1 d . . . . .
C27 C -0.01796(18) 0.1509(4) 0.07693(16) 0.0560(15) Uani 1 1 d . . . . .
H27A H -0.023851 0.104628 0.057264 0.067 Uiso 1 1 calc R U . . .
C24 C 0.03409(16) 0.2345(3) 0.11778(14) 0.0415(12) Uani 1 1 d . . . . .
C28 C 0.02456(16) 0.1624(4) 0.08858(15) 0.0463(13) Uani 1 1 d . . . . .
C23 C -0.00075(16) 0.2870(4) 0.13511(15) 0.0449(13) Uani 1 1 d . . . . .
C9 C 0.17952(16) 0.2687(4) 0.23853(16) 0.0515(14) Uani 1 1 d . . . . .
C6 C 0.07722(17) 0.4052(4) 0.24863(16) 0.0527(14) Uani 1 1 d . . . . .
C8 C 0.14718(17) 0.3366(4) 0.24889(17) 0.0563(15) Uani 1 1 d . . . . .
H8A H 0.154043 0.382941 0.268253 0.068 Uiso 1 1 calc R U . . .
C26 C -0.05284(18) 0.2042(4) 0.09263(17) 0.0573(15) Uani 1 1 d . . . . .
C4 C 0.00774(17) 0.4789(4) 0.23756(16) 0.0541(14) Uani 1 1 d . . . . .
H4A H -0.016475 0.488801 0.221747 0.065 Uiso 1 1 calc R U . . .
C5 C 0.03988(17) 0.4160(4) 0.22511(15) 0.0481(13) Uani 1 1 d . . . . .
C2 C 0.01200(18) 0.5275(4) 0.27422(17) 0.0592(15) Uani 1 1 d . . . . .
C10 C 0.17504(17) 0.1939(4) 0.20923(17) 0.0559(15) Uani 1 1 d . . . . .
C13 C 0.24927(18) 0.2051(5) 0.25894(18) 0.0683(17) Uani 1 1 d . U . . .
C25 C -0.04288(17) 0.2715(4) 0.12183(16) 0.0533(14) Uani 1 1 d . . . . .
H25A H -0.064967 0.308047 0.133171 0.064 Uiso 1 1 calc R U . . .
C14 C 0.21692(17) 0.2721(5) 0.26243(17) 0.0638(16) Uani 1 1 d . . . . .
H14A H 0.219604 0.321915 0.281261 0.077 Uiso 1 1 calc R U . . .
C22 C 0.00429(18) 0.3515(4) 0.16865(16) 0.0518(14) Uani 1 1 d . . . . .
H22A H -0.018967 0.391079 0.175333 0.062 Uiso 1 1 calc R U . . .
C1 C -0.0224(2) 0.5920(4) 0.28662(17) 0.0617(16) Uani 1 1 d . . . . .
C11 C 0.20805(17) 0.1218(4) 0.20608(17) 0.0618(16) Uani 1 1 d . . . . .
C3 C 0.0476(2) 0.5151(5) 0.29846(19) 0.0770(19) Uani 1 1 d . . . . .
H3A H 0.049648 0.547708 0.322818 0.092 Uiso 1 1 calc R U . . .
C29 C 0.05981(19) 0.0936(4) 0.07266(17) 0.0595(15) Uani 1 1 d . . . . .
C12 C 0.24306(19) 0.1307(5) 0.23069(18) 0.0729(18) Uani 1 1 d . . . . .
H12A H 0.264450 0.083381 0.228444 0.088 Uiso 1 1 calc R U . . .
C7 C 0.07992(19) 0.4533(5) 0.28573(19) 0.0758(19) Uani 1 1 d . . . . .
H7A H 0.103835 0.443328 0.301936 0.091 Uiso 1 1 calc R U . . .
C31 C 0.0780(2) 0.0371(4) 0.1078(2) 0.080(2) Uani 1 1 d . . . . .
H31A H 0.088908 0.082199 0.127357 0.119 Uiso 1 1 calc R U . . .
H31B H 0.055729 -0.002142 0.119584 0.119 Uiso 1 1 calc R U . . .
H31C H 0.100854 -0.004580 0.098708 0.119 Uiso 1 1 calc R U . . .
C33 C -0.09869(18) 0.1860(4) 0.07905(18) 0.0630(15) Uani 1 1 d . U . . .
C20 C 0.2029(2) 0.0362(5) 0.1769(2) 0.084(2) Uani 1 1 d . . . . .
C30 C 0.0960(2) 0.1506(5) 0.05243(19) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.084582 0.186605 0.030127 0.127 Uiso 1 1 calc R U . . .
H30B H 0.108498 0.195388 0.071264 0.127 Uiso 1 1 calc R U . . .
H30C H 0.117542 0.105776 0.043154 0.127 Uiso 1 1 calc R U . . .
C37 C 0.2889(2) 0.2035(6) 0.2856(2) 0.095(2) Uani 1 1 d . U . . .
C32 C 0.0426(2) 0.0215(5) 0.0418(2) 0.103(3) Uani 1 1 d . . . . .
H32A H 0.030991 0.056962 0.019412 0.155 Uiso 1 1 calc R U . . .
H32B H 0.065475 -0.020157 0.032773 0.155 Uiso 1 1 calc R U . . .
H32C H 0.020350 -0.017718 0.053650 0.155 Uiso 1 1 calc R U . . .
C21 C 0.2431(2) -0.0320(6) 0.1780(2) 0.138(4) Uani 1 1 d . . . . .
H21A H 0.239141 -0.085090 0.159480 0.207 Uiso 1 1 calc R U . . .
H21B H 0.268181 0.004750 0.170604 0.207 Uiso 1 1 calc R U . . .
H21C H 0.246701 -0.057778 0.204498 0.207 Uiso 1 1 calc R U . . .
C18 C 0.1631(2) -0.0246(5) 0.1888(2) 0.097(2) Uani 1 1 d . . . . .
H18A H 0.159831 -0.078372 0.170490 0.145 Uiso 1 1 calc R U . . .
H18B H 0.166736 -0.049388 0.215426 0.145 Uiso 1 1 calc R U . . .
H18C H 0.137966 0.016127 0.187719 0.145 Uiso 1 1 calc R U . . .
C19 C 0.1989(2) 0.0728(6) 0.1337(2) 0.102(3) Uani 1 1 d . . . . .
H19A H 0.195723 0.017896 0.116023 0.153 Uiso 1 1 calc R U . . .
H19B H 0.174190 0.114627 0.131454 0.153 Uiso 1 1 calc R U . . .
H19C H 0.224263 0.108950 0.126611 0.153 Uiso 1 1 calc R U . . .
C36 C -0.1215(3) 0.1306(6) 0.1117(3) 0.133(3) Uani 1 1 d . U . . .
H36A H -0.106108 0.071406 0.117461 0.200 Uiso 1 1 calc R U . . .
H36B H -0.122930 0.170485 0.135292 0.200 Uiso 1 1 calc R U . . .
H36C H -0.150130 0.114753 0.103017 0.200 Uiso 1 1 calc R U . . .
C34 C -0.1013(2) 0.1180(6) 0.0438(2) 0.123(3) Uani 1 1 d . U . . .
H34A H -0.086632 0.057972 0.050009 0.185 Uiso 1 1 calc R U . . .
H34B H -0.130892 0.104288 0.037927 0.185 Uiso 1 1 calc R U . . .
H34C H -0.088008 0.148250 0.021035 0.185 Uiso 1 1 calc R U . . .
C17 C 0.3293(2) 0.1987(9) 0.2600(3) 0.170(4) Uani 1 1 d . U . . .
H17A H 0.328261 0.141531 0.243338 0.255 Uiso 1 1 calc R U . . .
H17B H 0.331002 0.256216 0.243549 0.255 Uiso 1 1 calc R U . . .
H17C H 0.354154 0.195461 0.277024 0.255 Uiso 1 1 calc R U . . .
C35 C -0.1208(3) 0.2755(6) 0.0694(3) 0.134(3) Uani 1 1 d . U . . .
H35A H -0.119284 0.319491 0.091745 0.202 Uiso 1 1 calc R U . . .
H35B H -0.107439 0.305356 0.046514 0.202 Uiso 1 1 calc R U . . .
H35C H -0.150323 0.261394 0.063406 0.202 Uiso 1 1 calc R U . . .
C16 C 0.2875(3) 0.1133(8) 0.3124(3) 0.172(4) Uani 1 1 d . U . . .
H16A H 0.285178 0.055509 0.296178 0.257 Uiso 1 1 calc R U . . .
H16B H 0.313391 0.109974 0.328057 0.257 Uiso 1 1 calc R U . . .
H16C H 0.263134 0.117409 0.329950 0.257 Uiso 1 1 calc R U . . .
C15 C 0.2926(3) 0.2938(8) 0.3108(3) 0.172(4) Uani 1 1 d . U . . .
H15A H 0.267632 0.299609 0.327517 0.258 Uiso 1 1 calc R U . . .
H15B H 0.317839 0.289482 0.327244 0.258 Uiso 1 1 calc R U . . .
H15C H 0.294688 0.350237 0.293768 0.258 Uiso 1 1 calc R U . . .
Zn2 Zn 0.08596(2) 0.50710(4) 0.05990(2) 0.04496(19) Uani 1 1 d . . . . .
O3 O 0.05660(11) 0.5830(3) 0.10056(11) 0.0584(10) Uani 1 1 d . . . . .
O4 O 0.13152(12) 0.6020(3) 0.05121(11) 0.0622(11) Uani 1 1 d . . . . .
N3 N 0.02759(13) 0.4439(3) 0.04418(11) 0.0389(10) Uani 1 1 d . . . . .
N4 N 0.10108(13) 0.4454(3) 0.00477(12) 0.0438(10) Uani 1 1 d . . . . .
C60 C 0.1558(2) 0.3993(7) 0.1081(3) 0.180(5) Uani 1 1 d . . . . .
H60A H 0.173836 0.378118 0.086465 0.270 Uiso 1 1 calc R U . . .
H60B H 0.158532 0.354490 0.130107 0.270 Uiso 1 1 calc R U . . .
H60C H 0.164416 0.463616 0.116538 0.270 Uiso 1 1 calc R U . . .
N5 N 0.0588(2) 0.1195(4) -0.10631(19) 0.105(2) Uani 1 1 d . . . . .
O5 O 0.11462(12) 0.4017(3) 0.09582(11) 0.0632(11) Uani 1 1 d . . . . .
H5D H 0.098805 0.364165 0.109805 0.095 Uiso 1 1 d R U . . .
C42 C 0.07101(16) 0.3767(3) -0.00834(14) 0.0423(12) Uani 1 1 d . . . . .
C64 C -0.05720(15) 0.5272(4) 0.11162(15) 0.0446(13) Uani 1 1 d . . . . .
H64A H -0.078366 0.489192 0.099531 0.054 Uiso 1 1 calc R U . . .
C61 C -0.00821(16) 0.4609(3) 0.06292(14) 0.0416(12) Uani 1 1 d . . . . .
H61A H -0.032343 0.428195 0.053347 0.050 Uiso 1 1 calc R U . . .
C43 C 0.03060(16) 0.3787(3) 0.01213(14) 0.0414(12) Uani 1 1 d . . . . .
C41 C 0.07723(16) 0.3094(3) -0.03899(14) 0.0450(13) Uani 1 1 d . . . . .
H41A H 0.103837 0.305900 -0.051605 0.054 Uiso 1 1 calc R U . . .
C66 C -0.03512(16) 0.6400(4) 0.16049(15) 0.0474(13) Uani 1 1 d . . . . .
H66A H -0.042037 0.678640 0.182499 0.057 Uiso 1 1 calc R U . . .
C65 C 0.00655(16) 0.6425(3) 0.14750(15) 0.0441(13) Uani 1 1 d . . . . .
C63 C 0.01800(17) 0.5816(3) 0.11363(15) 0.0433(12) Uani 1 1 d . . . . .
C62 C -0.01485(15) 0.5230(3) 0.09608(14) 0.0393(12) Uani 1 1 d . . . . .
C67 C -0.06840(16) 0.5842(4) 0.14348(15) 0.0446(13) Uani 1 1 d . . . . .
C47 C 0.16400(17) 0.6028(4) 0.02665(16) 0.0482(13) Uani 1 1 d . . . . .
C68 C 0.04009(16) 0.7085(4) 0.16616(15) 0.0500(13) Uani 1 1 d . . . . .
C45 C 0.13614(17) 0.4640(4) -0.01418(15) 0.0480(13) Uani 1 1 d . . . . .
H45A H 0.141318 0.426131 -0.036792 0.058 Uiso 1 1 calc R U . . .
C40 C 0.04450(19) 0.2476(4) -0.05105(15) 0.0500(14) Uani 1 1 d . . . . .
C46 C 0.16769(16) 0.5347(4) -0.00500(16) 0.0487(13) Uani 1 1 d . . . . .
C51 C 0.20363(16) 0.5401(4) -0.03165(17) 0.0581(15) Uani 1 1 d . . . . .
H51A H 0.205724 0.495609 -0.052637 0.070 Uiso 1 1 calc R U . . .
C49 C 0.23481(17) 0.6091(4) -0.02686(18) 0.0611(16) Uani 1 1 d . . . . .
C44 C -0.00174(17) 0.3164(4) -0.00120(16) 0.0523(14) Uani 1 1 d . . . . .
H44A H -0.028518 0.318591 0.011163 0.063 Uiso 1 1 calc R U . . .
C72 C -0.11367(17) 0.5898(4) 0.16098(16) 0.0564(15) Uani 1 1 d . . . . .
C48 C 0.19653(17) 0.6745(4) 0.03210(17) 0.0552(14) Uani 1 1 d . . . . .
C50 C 0.23026(16) 0.6739(4) 0.00538(17) 0.0591(15) Uani 1 1 d . . . . .
H50A H 0.251774 0.720405 0.009033 0.071 Uiso 1 1 calc R U . . .
C69 C 0.0221(2) 0.7671(5) 0.20112(19) 0.086(2) Uani 1 1 d . . . . .
H69A H 0.011496 0.722951 0.221193 0.129 Uiso 1 1 calc R U . . .
H69B H 0.044440 0.807133 0.212339 0.129 Uiso 1 1 calc R U . . .
H69C H -0.000920 0.808058 0.191887 0.129 Uiso 1 1 calc R U . . .
C39 C 0.00472(18) 0.2522(4) -0.03195(17) 0.0584(15) Uani 1 1 d . . . . .
H39A H -0.017519 0.211289 -0.040178 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0522(2) 0.1768(5) -0.0816(2) 0.0717(18) Uani 1 1 d . . . . .
C70 C 0.05631(19) 0.7812(4) 0.13554(18) 0.0719(17) Uani 1 1 d . . . . .
H70A H 0.077556 0.822778 0.147614 0.108 Uiso 1 1 calc R U . . .
H70B H 0.068900 0.746561 0.113457 0.108 Uiso 1 1 calc R U . . .
H70C H 0.032768 0.820400 0.126117 0.108 Uiso 1 1 calc R U . . .
C52 C 0.19339(19) 0.7513(5) 0.06522(19) 0.0679(17) Uani 1 1 d . . . . .
C71 C 0.07834(17) 0.6475(4) 0.18268(19) 0.0746(18) Uani 1 1 d . . . . .
H71A H 0.067949 0.601458 0.202109 0.112 Uiso 1 1 calc R U . . .
H71B H 0.091902 0.612887 0.161099 0.112 Uiso 1 1 calc R U . . .
H71C H 0.098826 0.690577 0.195044 0.112 Uiso 1 1 calc R U . . .
C74 C -0.1140(2) 0.5634(6) 0.20449(19) 0.097(2) Uani 1 1 d . . . . .
H74A H -0.093929 0.604089 0.218614 0.145 Uiso 1 1 calc R U . . .
H74B H -0.142342 0.573263 0.215158 0.145 Uiso 1 1 calc R U . . .
H74C H -0.105991 0.495901 0.207565 0.145 Uiso 1 1 calc R U . . .
C55 C 0.1543(2) 0.8155(5) 0.0581(2) 0.089(2) Uani 1 1 d . . . . .
H55A H 0.152299 0.863774 0.078916 0.134 Uiso 1 1 calc R U . . .
H55B H 0.156942 0.847686 0.032669 0.134 Uiso 1 1 calc R U . . .
H55C H 0.128822 0.775709 0.058193 0.134 Uiso 1 1 calc R U . . .
C59 C 0.2735(2) 0.6169(6) -0.0546(2) 0.086(2) Uani 1 1 d . . . . .
C75 C -0.1304(2) 0.6947(5) 0.1565(2) 0.102(3) Uani 1 1 d . . . . .
H75A H -0.130396 0.712713 0.128786 0.154 Uiso 1 1 calc R U . . .
H75B H -0.159186 0.698465 0.166849 0.154 Uiso 1 1 calc R U . . .
H75C H -0.112190 0.738569 0.171236 0.154 Uiso 1 1 calc R U . . .
C54 C 0.1880(2) 0.7016(6) 0.1059(2) 0.106(3) Uani 1 1 d . . . . .
H54A H 0.212461 0.660521 0.111069 0.159 Uiso 1 1 calc R U . . .
H54B H 0.185902 0.750625 0.126409 0.159 Uiso 1 1 calc R U . . .
H54C H 0.162387 0.662496 0.105767 0.159 Uiso 1 1 calc R U . . .
C53 C 0.2329(2) 0.8184(6) 0.0664(2) 0.120(3) Uani 1 1 d . . . . .
H53A H 0.258204 0.779746 0.070910 0.180 Uiso 1 1 calc R U . . .
H53B H 0.235454 0.852446 0.041403 0.180 Uiso 1 1 calc R U . . .
H53C H 0.229697 0.865057 0.087722 0.180 Uiso 1 1 calc R U . . .
C73 C -0.1455(2) 0.5253(6) 0.1387(2) 0.117(3) Uani 1 1 d . . . . .
H73A H -0.145318 0.542117 0.110835 0.175 Uiso 1 1 calc R U . . .
H73B H -0.137438 0.457835 0.141850 0.175 Uiso 1 1 calc R U . . .
H73C H -0.173789 0.535198 0.149442 0.175 Uiso 1 1 calc R U . . .
C58 C 0.2717(2) 0.5459(7) -0.0892(3) 0.146(4) Uani 1 1 d . . . . .
H58A H 0.245246 0.554577 -0.103547 0.218 Uiso 1 1 calc R U . . .
H58B H 0.295504 0.557829 -0.106861 0.218 Uiso 1 1 calc R U . . .
H58C H 0.273301 0.479992 -0.079239 0.218 Uiso 1 1 calc R U . . .
C57 C 0.2734(3) 0.7193(8) -0.0729(3) 0.164(4) Uani 1 1 d . . . . .
H57A H 0.274458 0.767409 -0.051983 0.246 Uiso 1 1 calc R U . . .
H57B H 0.297976 0.726710 -0.089999 0.246 Uiso 1 1 calc R U . . .
H57C H 0.247609 0.728249 -0.088321 0.246 Uiso 1 1 calc R U . . .
C56 C 0.3150(2) 0.6052(8) -0.0312(3) 0.163(4) Uani 1 1 d . . . . .
H56A H 0.315401 0.651017 -0.009366 0.245 Uiso 1 1 calc R U . . .
H56B H 0.316836 0.539707 -0.020857 0.245 Uiso 1 1 calc R U . . .
H56C H 0.339039 0.617544 -0.048478 0.245 Uiso 1 1 calc R U . . .
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'
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
O1 Zn1 O2 98.98(15) . . ?
O1 Zn1 N1 90.50(16) . . ?
O2 Zn1 N1 148.42(16) . . ?
O1 Zn1 N2 166.54(17) . . ?
O2 Zn1 N2 86.33(15) . . ?
N1 Zn1 N2 78.83(16) . . ?
O1 Zn1 N6 99.57(18) . 4_545 ?
O2 Zn1 N6 98.04(16) . 4_545 ?
N1 Zn1 N6 110.05(18) . 4_545 ?
N2 Zn1 N6 91.85(18) . 4_545 ?
C24 O2 Zn1 118.7(3) . . ?
C10 O1 Zn1 131.2(4) . . ?
C8 N1 C6 121.4(5) . . ?
C8 N1 Zn1 124.0(4) . . ?
C6 N1 Zn1 114.6(3) . . ?
C22 N2 C5 122.4(4) . . ?
C22 N2 Zn1 121.4(3) . . ?
C5 N2 Zn1 113.8(3) . . ?
C1 N6 Zn1 168.6(5) . 4 ?
C28 C27 C26 124.9(5) . . ?
C28 C27 H27A 117.5 . . ?
C26 C27 H27A 117.5 . . ?
O2 C24 C28 120.1(4) . . ?
O2 C24 C23 121.8(4) . . ?
C28 C24 C23 118.1(5) . . ?
C27 C28 C24 118.1(5) . . ?
C27 C28 C29 120.9(5) . . ?
C24 C28 C29 120.8(5) . . ?
C25 C23 C24 120.5(5) . . ?
C25 C23 C22 116.3(5) . . ?
C24 C23 C22 123.0(5) . . ?
C8 C9 C14 115.3(5) . . ?
C8 C9 C10 124.8(5) . . ?
C14 C9 C10 119.6(5) . . ?
N1 C6 C7 124.6(5) . . ?
N1 C6 C5 115.8(5) . . ?
C7 C6 C5 119.5(5) . . ?
N1 C8 C9 126.0(5) . . ?
N1 C8 H8A 117.0 . . ?
C9 C8 H8A 117.0 . . ?
C25 C26 C27 115.8(5) . . ?
C25 C26 C33 122.3(5) . . ?
C27 C26 C33 121.9(5) . . ?
C5 C4 C2 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C2 C4 H4A 120.3 . . ?
C4 C5 N2 125.0(5) . . ?
C4 C5 C6 119.5(5) . . ?
N2 C5 C6 115.5(5) . . ?
C3 C2 C4 122.1(5) . . ?
C3 C2 C1 120.0(5) . . ?
C4 C2 C1 118.0(5) . . ?
O1 C10 C9 122.2(5) . . ?
O1 C10 C11 119.3(5) . . ?
C9 C10 C11 118.4(5) . . ?
C14 C13 C12 116.2(5) . . ?
C14 C13 C37 123.9(6) . . ?
C12 C13 C37 119.8(6) . . ?
C26 C25 C23 122.5(5) . . ?
C26 C25 H25A 118.8 . . ?
C23 C25 H25A 118.8 . . ?
C13 C14 C9 122.5(6) . . ?
C13 C14 H14A 118.8 . . ?
C9 C14 H14A 118.8 . . ?
N2 C22 C23 125.3(5) . . ?
N2 C22 H22A 117.4 . . ?
C23 C22 H22A 117.4 . . ?
N6 C1 C2 176.6(7) . . ?
C12 C11 C10 117.8(5) . . ?
C12 C11 C20 122.2(5) . . ?
C10 C11 C20 120.0(5) . . ?
C7 C3 C2 118.6(6) . . ?
C7 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C31 C29 C32 109.1(5) . . ?
C31 C29 C30 109.2(5) . . ?
C32 C29 C30 106.8(5) . . ?
C31 C29 C28 108.0(5) . . ?
C32 C29 C28 112.2(5) . . ?
C30 C29 C28 111.6(5) . . ?
C11 C12 C13 125.4(6) . . ?
C11 C12 H12A 117.3 . . ?
C13 C12 H12A 117.3 . . ?
C3 C7 C6 120.9(6) . . ?
C3 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C33 C34 108.9(6) . . ?
C35 C33 C36 111.3(6) . . ?
C34 C33 C36 103.4(6) . . ?
C35 C33 C26 112.1(6) . . ?
C34 C33 C26 112.7(5) . . ?
C36 C33 C26 108.0(5) . . ?
C11 C20 C19 111.0(6) . . ?
C11 C20 C18 109.3(5) . . ?
C19 C20 C18 110.6(6) . . ?
C11 C20 C21 111.0(5) . . ?
C19 C20 C21 106.4(6) . . ?
C18 C20 C21 108.5(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C37 C17 106.7(8) . . ?
C15 C37 C13 112.3(6) . . ?
C17 C37 C13 109.8(6) . . ?
C15 C37 C16 109.8(8) . . ?
C17 C37 C16 108.7(8) . . ?
C13 C37 C16 109.5(7) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C17 H17A 109.5 . . ?
C37 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C37 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C16 H16A 109.5 . . ?
C37 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C37 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C15 H15A 109.5 . . ?
C37 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C37 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 Zn2 O4 95.30(15) . . ?
O3 Zn2 O5 99.64(16) . . ?
O4 Zn2 O5 103.61(15) . . ?
O3 Zn2 N3 89.28(15) . . ?
O4 Zn2 N3 151.28(16) . . ?
O5 Zn2 N3 103.53(14) . . ?
O3 Zn2 N4 160.83(16) . . ?
O4 Zn2 N4 88.41(15) . . ?
O5 Zn2 N4 97.73(15) . . ?
N3 Zn2 N4 78.79(16) . . ?
C63 O3 Zn2 132.4(3) . . ?
C47 O4 Zn2 131.8(3) . . ?
C61 N3 C43 122.8(4) . . ?
C61 N3 Zn2 123.6(3) . . ?
C43 N3 Zn2 113.6(3) . . ?
C45 N4 C42 123.1(4) . . ?
C45 N4 Zn2 123.2(4) . . ?
C42 N4 Zn2 113.5(3) . . ?
O5 C60 H60A 109.5 . . ?
O5 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O5 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C60 O5 Zn2 127.0(4) . . ?
C60 O5 H5D 111.6 . . ?
Zn2 O5 H5D 119.1 . . ?
C41 C42 N4 125.6(5) . . ?
C41 C42 C43 119.2(5) . . ?
N4 C42 C43 115.2(4) . . ?
C67 C64 C62 123.1(5) . . ?
C67 C64 H64A 118.5 . . ?
C62 C64 H64A 118.5 . . ?
N3 C61 C62 127.7(5) . . ?
N3 C61 H61A 116.1 . . ?
C62 C61 H61A 116.1 . . ?
C44 C43 N3 126.0(5) . . ?
C44 C43 C42 118.1(5) . . ?
N3 C43 C42 116.0(4) . . ?
C40 C41 C42 121.1(5) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C65 C66 C67 125.7(5) . . ?
C65 C66 H66A 117.2 . . ?
C67 C66 H66A 117.2 . . ?
C66 C65 C63 117.9(5) . . ?
C66 C65 C68 122.5(5) . . ?
C63 C65 C68 119.6(4) . . ?
O3 C63 C62 122.8(5) . . ?
O3 C63 C65 119.3(4) . . ?
C62 C63 C65 117.9(5) . . ?
C61 C62 C64 116.6(4) . . ?
C61 C62 C63 123.8(5) . . ?
C64 C62 C63 119.6(5) . . ?
C64 C67 C66 115.9(5) . . ?
C64 C67 C72 124.3(5) . . ?
C66 C67 C72 119.8(5) . . ?
O4 C47 C46 122.0(5) . . ?
O4 C47 C48 118.6(5) . . ?
C46 C47 C48 119.5(5) . . ?
C70 C68 C65 110.0(4) . . ?
C70 C68 C69 107.3(5) . . ?
C65 C68 C69 112.1(4) . . ?
C70 C68 C71 109.7(5) . . ?
C65 C68 C71 110.8(4) . . ?
C69 C68 C71 106.8(5) . . ?
N4 C45 C46 128.2(5) . . ?
N4 C45 H45A 115.9 . . ?
C46 C45 H45A 115.9 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 C38 119.9(5) . . ?
C39 C40 C38 120.5(5) . . ?
C45 C46 C47 123.8(5) . . ?
C45 C46 C51 116.3(5) . . ?
C47 C46 C51 119.7(5) . . ?
C49 C51 C46 121.3(5) . . ?
C49 C51 H51A 119.4 . . ?
C46 C51 H51A 119.4 . . ?
C51 C49 C50 117.1(5) . . ?
C51 C49 C59 122.7(6) . . ?
C50 C49 C59 120.2(5) . . ?
C39 C44 C43 121.8(5) . . ?
C39 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
C74 C72 C73 109.3(6) . . ?
C74 C72 C67 111.5(5) . . ?
C73 C72 C67 112.6(5) . . ?
C74 C72 C75 108.5(5) . . ?
C73 C72 C75 105.8(5) . . ?
C67 C72 C75 108.9(5) . . ?
C50 C48 C47 117.1(5) . . ?
C50 C48 C52 121.5(5) . . ?
C47 C48 C52 121.4(5) . . ?
C48 C50 C49 125.4(5) . . ?
C48 C50 H50A 117.3 . . ?
C49 C50 H50A 117.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C44 C39 C40 120.3(5) . . ?
C44 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
N5 C38 C40 179.5(8) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C55 C52 C48 109.5(5) . . ?
C55 C52 C54 108.0(5) . . ?
C48 C52 C54 110.3(5) . . ?
C55 C52 C53 107.5(6) . . ?
C48 C52 C53 112.2(5) . . ?
C54 C52 C53 109.2(6) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C59 C56 111.0(7) . . ?
C58 C59 C49 113.1(6) . . ?
C56 C59 C49 110.6(6) . . ?
C58 C59 C57 106.3(7) . . ?
C56 C59 C57 107.8(7) . . ?
C49 C59 C57 107.9(6) . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C57 H57A 109.5 . . ?
C59 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C59 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C56 H56A 109.5 . . ?
C59 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C59 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.924(4) . ?
Zn1 O2 1.973(3) . ?
Zn1 N1 2.047(4) . ?
Zn1 N2 2.083(4) . ?
Zn1 N6 2.094(5) 4_545 ?
O2 C24 1.323(5) . ?
O1 C10 1.289(6) . ?
N1 C8 1.313(6) . ?
N1 C6 1.403(6) . ?
N2 C22 1.291(6) . ?
N2 C5 1.399(6) . ?
N6 C1 1.109(6) . ?
C27 C28 1.387(7) . ?
C27 C26 1.407(7) . ?
C27 H27A 0.9300 . ?
C24 C28 1.418(7) . ?
C24 C23 1.422(6) . ?
C28 C29 1.538(7) . ?
C23 C25 1.400(6) . ?
C23 C22 1.434(7) . ?
C9 C8 1.411(7) . ?
C9 C14 1.412(7) . ?
C9 C10 1.421(7) . ?
C6 C7 1.405(7) . ?
C6 C5 1.410(7) . ?
C8 H8A 0.9300 . ?
C26 C25 1.375(7) . ?
C26 C33 1.517(7) . ?
C4 C5 1.381(7) . ?
C4 C2 1.400(7) . ?
C4 H4A 0.9300 . ?
C2 C3 1.381(7) . ?
C2 C1 1.447(8) . ?
C10 C11 1.426(7) . ?
C13 C14 1.365(7) . ?
C13 C12 1.400(8) . ?
C13 C37 1.523(8) . ?
C25 H25A 0.9300 . ?
C14 H14A 0.9300 . ?
C22 H22A 0.9300 . ?
C11 C12 1.370(7) . ?
C11 C20 1.530(8) . ?
C3 C7 1.381(7) . ?
C3 H3A 0.9300 . ?
C29 C31 1.515(8) . ?
C29 C32 1.524(8) . ?
C29 C30 1.525(8) . ?
C12 H12A 0.9300 . ?
C7 H7A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C35 1.439(9) . ?
C33 C34 1.501(9) . ?
C33 C36 1.504(9) . ?
C20 C19 1.533(9) . ?
C20 C18 1.542(9) . ?
C20 C21 1.559(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C37 C15 1.497(11) . ?
C37 C17 1.521(10) . ?
C37 C16 1.523(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Zn2 O3 1.937(3) . ?
Zn2 O4 1.942(4) . ?
Zn2 O5 2.075(4) . ?
Zn2 N3 2.077(4) . ?
Zn2 N4 2.079(4) . ?
O3 C63 1.278(6) . ?
O4 C47 1.302(6) . ?
N3 C61 1.298(6) . ?
N3 C43 1.396(6) . ?
N4 C45 1.286(6) . ?
N4 C42 1.396(6) . ?
C60 O5 1.345(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N5 C38 1.154(7) . ?
O5 H5D 0.8500 . ?
C42 C41 1.389(6) . ?
C42 C43 1.431(7) . ?
C64 C67 1.364(7) . ?
C64 C62 1.417(6) . ?
C64 H64A 0.9300 . ?
C61 C62 1.410(6) . ?
C61 H61A 0.9300 . ?
C43 C44 1.390(6) . ?
C41 C40 1.382(7) . ?
C41 H41A 0.9300 . ?
C66 C65 1.367(6) . ?
C66 C67 1.405(7) . ?
C66 H66A 0.9300 . ?
C65 C63 1.448(7) . ?
C65 C68 1.513(7) . ?
C63 C62 1.424(7) . ?
C67 C72 1.527(7) . ?
C47 C46 1.413(7) . ?
C47 C48 1.419(7) . ?
C68 C70 1.512(7) . ?
C68 C69 1.522(7) . ?
C68 C71 1.554(7) . ?
C45 C46 1.409(7) . ?
C45 H45A 0.9300 . ?
C40 C39 1.394(7) . ?
C40 C38 1.427(8) . ?
C46 C51 1.431(7) . ?
C51 C49 1.362(7) . ?
C51 H51A 0.9300 . ?
C49 C50 1.401(7) . ?
C49 C59 1.522(8) . ?
C44 C39 1.366(7) . ?
C44 H44A 0.9300 . ?
C72 C74 1.498(8) . ?
C72 C73 1.519(8) . ?
C72 C75 1.530(8) . ?
C48 C50 1.378(7) . ?
C48 C52 1.528(7) . ?
C50 H50A 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C39 H39A 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C52 C55 1.518(8) . ?
C52 C54 1.528(9) . ?
C52 C53 1.532(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C59 C58 1.511(10) . ?
C59 C56 1.519(10) . ?
C59 C57 1.526(11) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
