#------------------------------------------------------------------------------
#$Date: 2017-10-18 11:00:20 +0300 (Wed, 18 Oct 2017) $
#$Revision: 202115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/77/1547718.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_1547718
loop_
_publ_author_name
'Zhengqiang Xia'
'Cheng He'
'Xiaoge Wang'
'Chunying Duan'
_publ_section_title
;
 Modifying electron transfer between photoredox and organocatalytic units
 via framework interpenetration for beta-carbonyl functionalization
;
_journal_name_full               'Nature Communications'
_journal_page_first              361
_journal_paper_doi               10.1038/s41467-017-00416-8
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C120 H125 N17 O31 Zn4'
_chemical_formula_weight         2562.85
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.342(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.016(3)
_cell_length_b                   9.6759(12)
_cell_length_c                   27.415(3)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.29
_cell_volume                     5946.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19385
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13424
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.2098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                10063
_reflns_number_total             13424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            41467_2017_416_MOESM2_ESM.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        5946.9(13)
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               1547718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C62 C 0.4735(4) 0.5132(7) 0.5104(3) 0.063(3) Uani 0.50 1 d PD . .
O16 O 0.4788(3) 0.6685(7) 0.5218(3) 0.123(4) Uani 0.50 1 d PD . .
O1 O 1.1121(3) -0.0806(5) 1.00898(13) 0.172(2) Uani 1 1 d U . .
Zn1 Zn 1.207256(14) -0.28820(3) 1.068938(14) 0.02277(10) Uani 1 1 d . . .
Zn2 Zn 0.709247(15) 0.46806(3) 0.569714(15) 0.02436(12) Uani 1 1 d . . .
C1 C 1.1311(2) -0.1286(5) 0.97823(14) 0.0545(14) Uani 1 1 d U . .
C2 C 1.10390(16) -0.0841(4) 0.92114(14) 0.0331(10) Uani 1 1 d . . .
C3 C 1.11805(14) -0.1457(4) 0.88215(13) 0.0258(9) Uani 1 1 d . . .
H3 H 1.1444 -0.2198 0.8916 0.031 Uiso 1 1 calc R . .
C4 C 1.09245(13) -0.0955(4) 0.82955(13) 0.0299(9) Uani 1 1 d . . .
H4 H 1.1029 -0.1362 0.8043 0.036 Uiso 1 1 calc R . .
C5 C 1.05290(13) 0.0101(3) 0.81308(12) 0.0215(8) Uani 1 1 d . . .
C6 C 1.03716(14) 0.0707(4) 0.85030(12) 0.0286(9) Uani 1 1 d . . .
H6 H 1.0092 0.1416 0.8397 0.034 Uiso 1 1 calc R . .
C7 C 1.06363(16) 0.0245(4) 0.90430(14) 0.0392(10) Uani 1 1 d . . .
H7 H 1.0539 0.0680 0.9296 0.047 Uiso 1 1 calc R . .
C8 C 0.97015(12) 0.1122(4) 0.73212(12) 0.0229(9) Uani 1 1 d . . .
C9 C 0.95825(13) 0.2153(4) 0.69366(13) 0.0281(9) Uani 1 1 d . . .
H9 H 0.9886 0.2431 0.6850 0.034 Uiso 1 1 calc R . .
C10 C 0.90255(13) 0.2796(4) 0.66732(13) 0.0270(9) Uani 1 1 d . . .
H10 H 0.8960 0.3497 0.6421 0.032 Uiso 1 1 calc R . .
C11 C 0.85634(11) 0.2343(4) 0.68027(12) 0.0209(8) Uani 1 1 d . . .
C12 C 0.86936(14) 0.1317(4) 0.71791(13) 0.0315(10) Uani 1 1 d . . .
H12 H 0.8389 0.1011 0.7260 0.038 Uiso 1 1 calc R . .
C13 C 0.92411(13) 0.0709(4) 0.74461(13) 0.0251(9) Uani 1 1 d . . .
H13 H 0.9306 0.0031 0.7707 0.030 Uiso 1 1 calc R . .
C14 C 0.79615(14) 0.2989(4) 0.65340(13) 0.0261(9) Uani 1 1 d . . .
C15 C 0.56357(13) 0.5510(4) 0.73061(13) 0.0246(9) Uani 1 1 d . . .
C16 C 0.54103(13) 0.4915(4) 0.67803(12) 0.0264(9) Uani 1 1 d . . .
H16 H 0.5024 0.4565 0.6614 0.032 Uiso 1 1 calc R . .
C17 C 0.57642(14) 0.4861(4) 0.65193(13) 0.0323(10) Uani 1 1 d . . .
H17 H 0.5629 0.4411 0.6186 0.039 Uiso 1 1 calc R . .
C18 C 0.63417(12) 0.5489(3) 0.67539(13) 0.0224(8) Uani 1 1 d . . .
C19 C 0.65649(13) 0.6045(4) 0.72600(12) 0.0258(9) Uani 1 1 d . . .
H19 H 0.6950 0.6402 0.7419 0.031 Uiso 1 1 calc R . .
C20 C 0.62169(14) 0.6082(4) 0.75436(15) 0.0308(10) Uani 1 1 d . . .
H20 H 0.6367 0.6483 0.7887 0.037 Uiso 1 1 calc R . .
C21 C 0.67260(12) 0.5433(4) 0.64578(12) 0.0216(8) Uani 1 1 d . . .
C22 C 1.47015(14) 0.0562(4) 1.23347(13) 0.0254(9) Uani 1 1 d . . .
C23 C 1.45789(14) -0.0468(4) 1.19440(13) 0.0245(9) Uani 1 1 d . . .
H23 H 1.4880 -0.0813 1.1867 0.029 Uiso 1 1 calc R . .
C24 C 1.40046(14) -0.0970(4) 1.16733(13) 0.0256(9) Uani 1 1 d . . .
H24 H 1.3925 -0.1627 1.1402 0.031 Uiso 1 1 calc R . .
C25 C 1.35417(14) -0.0549(4) 1.17838(13) 0.0262(9) Uani 1 1 d . . .
C26 C 1.36590(13) 0.0492(4) 1.21868(13) 0.0242(9) Uani 1 1 d . . .
H26 H 1.3361 0.0794 1.2277 0.029 Uiso 1 1 calc R . .
C27 C 1.42336(15) 0.1044(4) 1.24428(14) 0.0296(10) Uani 1 1 d . . .
H27 H 1.4310 0.1755 1.2693 0.036 Uiso 1 1 calc R . .
C28 C 1.29271(13) -0.1134(4) 1.15013(14) 0.0283(10) Uani 1 1 d . . .
C29 C 1.06276(13) -0.3769(4) 1.23049(12) 0.0218(9) Uani 1 1 d . . .
C30 C 1.12010(14) -0.4231(4) 1.25441(12) 0.0256(9) Uani 1 1 d . . .
H30 H 1.1357 -0.4590 1.2895 0.031 Uiso 1 1 calc R . .
C31 C 1.15509(14) -0.4178(4) 1.22798(14) 0.0272(9) Uani 1 1 d . . .
H31 H 1.1938 -0.4520 1.2447 0.033 Uiso 1 1 calc R . .
C32 C 1.13214(14) -0.3595(4) 1.17433(12) 0.0247(9) Uani 1 1 d . . .
C33 C 1.07539(12) -0.3141(4) 1.15152(12) 0.0206(9) Uani 1 1 d . . .
H33 H 1.0592 -0.2792 1.1163 0.025 Uiso 1 1 calc R . .
C34 C 1.03988(14) -0.3176(4) 1.17917(14) 0.0295(10) Uani 1 1 d . . .
H34 H 1.0016 -0.2807 1.1634 0.035 Uiso 1 1 calc R . .
C35 C 1.17232(15) -0.3560(4) 1.14700(14) 0.0323(10) Uani 1 1 d . . .
C36 C 0.55156(13) 0.1601(4) 0.31435(13) 0.0266(9) Uani 1 1 d . . .
C37 C 0.53715(15) 0.0957(4) 0.35321(14) 0.0280(9) Uani 1 1 d . . .
H37 H 0.5113 0.0205 0.3430 0.034 Uiso 1 1 calc R . .
C38 C 0.56077(15) 0.1427(4) 0.40578(13) 0.0289(9) Uani 1 1 d . . .
H38 H 0.5503 0.1004 0.4308 0.035 Uiso 1 1 calc R . .
C39 C 0.60100(14) 0.2554(4) 0.42210(13) 0.0272(9) Uani 1 1 d . . .
C40 C 0.61683(14) 0.3146(4) 0.38565(14) 0.0297(10) Uani 1 1 d . . .
H40 H 0.6452 0.3846 0.3976 0.036 Uiso 1 1 calc R . .
C41 C 0.59231(13) 0.2752(4) 0.33057(14) 0.0265(9) Uani 1 1 d . . .
H41 H 0.6020 0.3213 0.3058 0.032 Uiso 1 1 calc R . .
C42 C 0.62790(16) 0.3008(5) 0.48136(15) 0.0360(10) Uani 1 1 d . . .
C43 C 1.23093(14) -0.5843(4) 1.08449(15) 0.0296(9) Uani 1 1 d . . .
H43 H 1.2461 -0.5735 1.1220 0.035 Uiso 1 1 calc R . .
C44 C 1.19273(16) -0.6817(5) 1.00280(17) 0.0449(11) Uani 1 1 d . . .
H44 H 1.1764 -0.7444 0.9742 0.054 Uiso 1 1 calc R . .
C45 C 1.19857(18) -0.5391(5) 1.00007(15) 0.0509(12) Uani 1 1 d . . .
H45 H 1.1888 -0.4905 0.9679 0.061 Uiso 1 1 calc R . .
C46 C 1.21108(15) -0.8391(4) 1.08378(17) 0.0428(10) Uani 1 1 d . . .
H46A H 1.2426 -0.8452 1.1207 0.051 Uiso 1 1 calc R . .
H46B H 1.2145 -0.9176 1.0634 0.051 Uiso 1 1 calc R . .
C47 C 1.15121(15) -0.8409(4) 1.08439(16) 0.0388(10) Uani 1 1 d . . .
H47 H 1.1197 -0.8302 1.0472 0.047 Uiso 1 1 calc R . .
C48 C 1.14123(18) -0.7377(5) 1.1214(2) 0.0722(13) Uani 1 1 d . . .
H48A H 1.1780 -0.7216 1.1541 0.087 Uiso 1 1 calc R . .
H48B H 1.1270 -0.6503 1.1028 0.087 Uiso 1 1 calc R . .
C49 C 1.09658(17) -0.8007(4) 1.1348(2) 0.0580(12) Uani 1 1 d . . .
H49A H 1.0569 -0.7923 1.1049 0.070 Uiso 1 1 calc R . .
H49B H 1.0969 -0.7597 1.1672 0.070 Uiso 1 1 calc R . .
C50 C 1.11748(18) -0.9563(5) 1.14480(18) 0.0609(13) Uani 1 1 d . . .
H50A H 1.1467 -0.9708 1.1822 0.073 Uiso 1 1 calc R . .
H50B H 1.0839 -1.0177 1.1365 0.073 Uiso 1 1 calc R . .
C51 C 0.73395(16) 0.7693(5) 0.57869(16) 0.0391(11) Uani 1 1 d . . .
H51 H 0.7544 0.7648 0.6164 0.047 Uiso 1 1 calc R . .
C52 C 0.69336(16) 0.7136(5) 0.49371(15) 0.0394(11) Uani 1 1 d . . .
H52 H 0.6790 0.6613 0.4620 0.047 Uiso 1 1 calc R . .
C53 C 0.69053(19) 0.8469(6) 0.49650(17) 0.0521(14) Uani 1 1 d . . .
H53 H 0.6754 0.9068 0.4669 0.063 Uiso 1 1 calc R . .
C54 C 0.71224(18) 1.0180(6) 0.57137(18) 0.0566(12) Uani 1 1 d . . .
H54A H 0.6915 1.0816 0.5415 0.068 Uiso 1 1 calc R . .
H54B H 0.7527 1.0516 0.5922 0.068 Uiso 1 1 calc R . .
C55 C 0.67989(17) 1.0127(5) 0.60847(17) 0.0484(11) Uani 1 1 d . . .
H55 H 0.7082 0.9797 0.6446 0.058 Uiso 1 1 calc R . .
C56 C 0.65679(13) 1.1515(4) 0.61463(13) 0.0288(9) Uani 1 1 d . . .
H56A H 0.6892 1.2082 0.6400 0.035 Uiso 1 1 calc R . .
H56B H 0.6386 1.1986 0.5798 0.035 Uiso 1 1 calc R . .
C57 C 0.5958(2) 0.9804(7) 0.6258(2) 0.0747(17) Uani 1 1 d . . .
H57A H 0.5529 0.9691 0.6074 0.090 Uiso 1 1 calc R . .
H57B H 0.6113 0.9300 0.6599 0.090 Uiso 1 1 calc R . .
C58 C 0.61171(18) 1.1273(5) 0.63552(18) 0.0479(12) Uani 1 1 d . . .
H58A H 0.6284 1.1483 0.6741 0.057 Uiso 1 1 calc R . .
H58B H 0.5768 1.1849 0.6163 0.057 Uiso 1 1 calc R . .
C59 C 1.0000 0.2191(6) 0.0000 0.211(7) Uiso 1 2 d SDU . .
C61 C 1.0000 0.4947(6) 0.0000 0.074(2) Uiso 1 2 d SDU . .
N1 N 1.02812(11) 0.0546(3) 0.75929(10) 0.0264(8) Uani 1 1 d . . .
N2 N 1.52661(12) 0.1166(3) 1.25838(11) 0.0262(8) Uani 1 1 d . . .
N3 N 1.21985(11) -0.4807(3) 1.04916(11) 0.0269(7) Uani 1 1 d . . .
N4 N 1.21695(13) -0.7080(4) 1.05801(14) 0.0400(9) Uani 1 1 d . . .
N5 N 1.14400(12) -0.9786(3) 1.10700(11) 0.0290(8) Uani 1 1 d . . .
H5A H 1.1203 -1.0342 1.0796 0.035 Uiso 1 1 calc R . .
H5B H 1.1798 -1.0198 1.1246 0.035 Uiso 1 1 calc R . .
N6 N 0.72177(13) 0.6624(4) 0.54673(13) 0.0373(9) Uani 1 1 d . . .
N7 N 0.71362(14) 0.8860(4) 0.55070(14) 0.0420(9) Uani 1 1 d . . .
N8 N 0.62518(15) 0.9258(5) 0.58870(19) 0.0857(14) Uani 1 1 d . . .
H8A H 0.6342 0.8353 0.5942 0.103 Uiso 1 1 calc R . .
H8B H 0.6013 0.9405 0.5532 0.103 Uiso 1 1 calc R . .
N9 N 0.9793(3) 0.3548(7) 0.0145(4) 0.151(5) Uiso 0.50 1 d PDU . .
O2 O 1.16932(11) -0.2182(4) 0.99432(11) 0.0600(10) Uani 1 1 d . . .
O3 O 0.76149(10) 0.2775(3) 0.67358(10) 0.0377(7) Uani 1 1 d . . .
O4 O 0.78493(9) 0.3740(3) 0.61078(9) 0.0332(7) Uani 1 1 d . . .
O5 O 0.72017(10) 0.6071(3) 0.66416(10) 0.0396(8) Uani 1 1 d . . .
O6 O 0.65498(9) 0.4734(3) 0.60230(9) 0.0306(7) Uani 1 1 d . . .
O7 O 1.25497(10) -0.0818(3) 1.16698(10) 0.0381(8) Uani 1 1 d . . .
O8 O 1.28221(9) -0.1890(3) 1.10972(9) 0.0293(7) Uani 1 1 d . . .
O9 O 1.22246(10) -0.4111(3) 1.16787(9) 0.0348(8) Uani 1 1 d . . .
O10 O 1.14811(9) -0.2926(3) 1.10013(9) 0.0282(6) Uani 1 1 d . . .
O11 O 0.60550(13) 0.2522(4) 0.51030(11) 0.0674(10) Uani 1 1 d . . .
O12 O 0.66911(11) 0.3887(4) 0.49491(10) 0.0416(8) Uani 1 1 d . . .
O13 O 0.24413(14) 0.8836(3) 0.26955(12) 0.0645(10) Uani 1 1 d . . .
O14 O 0.73349(18) 0.3071(6) 0.76544(18) 0.1102(18) Uani 1 1 d . . .
O15 O 0.5000 0.1386(5) 0.5000 0.0660(12) Uani 1 2 d S . .
O18 O 0.9678(4) 0.5708(10) 0.0092(5) 0.167(5) Uiso 0.50 1 d PDU . .
C60 C 0.9265(3) 0.3576(11) 0.0291(4) 0.368(17) Uiso 0.50 1 d PDU . .
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
O16 C62 C62 93.5(6) . 2_656
O2 Zn1 O8 108.97(12) . .
O2 Zn1 N3 95.77(14) . .
O8 Zn1 N3 112.63(11) . .
O2 Zn1 O10 110.19(11) . .
O8 Zn1 O10 117.82(10) . .
N3 Zn1 O10 109.23(12) . .
O6 Zn2 O4 116.64(11) . .
O6 Zn2 O12 110.49(11) . .
O4 Zn2 O12 109.37(11) . .
O6 Zn2 N6 110.66(13) . .
O4 Zn2 N6 111.36(12) . .
O12 Zn2 N6 96.47(13) . .
O2 C1 O1 120.0(4) . .
O2 C1 C2 120.9(4) . .
O1 C1 C2 118.9(4) . .
C7 C2 C3 117.5(3) . .
C7 C2 C1 120.2(4) . .
C3 C2 C1 122.3(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 123.1(4) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C4 C5 C6 118.8(3) . .
C4 C5 N1 120.3(3) . .
C6 C5 N1 121.0(3) . .
C5 C6 C7 119.4(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C2 C7 C6 121.8(4) . .
C2 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C9 C8 C13 118.1(3) . .
C9 C8 N1 120.5(3) . .
C13 C8 N1 121.4(3) . .
C8 C9 C10 122.8(3) . .
C8 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C9 C10 C11 117.9(3) . .
C9 C10 H10 121.0 . .
C11 C10 H10 121.0 . .
C12 C11 C10 117.8(3) . .
C12 C11 C14 122.0(3) . .
C10 C11 C14 120.2(3) . .
C11 C12 C13 124.4(3) . .
C11 C12 H12 117.8 . .
C13 C12 H12 117.8 . .
C12 C13 C8 119.0(3) . .
C12 C13 H13 120.5 . .
C8 C13 H13 120.5 . .
O3 C14 O4 125.7(3) . .
O3 C14 C11 117.7(3) . .
O4 C14 C11 116.6(3) . .
C16 C15 C20 119.4(3) . .
C16 C15 N1 120.5(3) . 3_455
C20 C15 N1 120.1(3) . 3_455
C17 C16 C15 119.5(3) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.6(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 120.3(3) . .
C19 C18 C21 119.5(3) . .
C17 C18 C21 120.0(3) . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C15 119.9(3) . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
O5 C21 O6 121.4(3) . .
O5 C21 C18 119.5(3) . .
O6 C21 C18 119.1(3) . .
C23 C22 N2 120.4(3) . .
C23 C22 C27 118.6(3) . .
N2 C22 C27 120.9(3) . .
C24 C23 C22 119.1(3) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 123.5(3) . .
C23 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
C24 C25 C26 118.3(3) . .
C24 C25 C28 123.0(3) . .
C26 C25 C28 118.7(3) . .
C27 C26 C25 118.1(3) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C26 C27 C22 122.3(3) . .
C26 C27 H27 118.9 . .
C22 C27 H27 118.9 . .
O8 C28 O7 124.7(3) . .
O8 C28 C25 116.3(3) . .
O7 C28 C25 119.0(3) . .
C30 C29 C34 119.8(3) . .
C30 C29 N2 120.8(3) . 3_445
C34 C29 N2 119.3(3) . 3_445
C29 C30 C31 121.3(3) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C32 120.0(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 117.6(3) . .
C33 C32 C35 124.4(3) . .
C31 C32 C35 118.0(3) . .
C32 C33 C34 122.1(3) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C29 C34 C33 118.9(3) . .
C29 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
O9 C35 O10 125.9(4) . .
O9 C35 C32 121.6(3) . .
O10 C35 C32 112.4(3) . .
C37 C36 N2 122.7(3) . 1_454
C37 C36 C41 119.4(3) . .
N2 C36 C41 117.9(3) 1_454 .
C38 C37 C36 120.8(3) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.2(4) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C40 C39 C38 119.5(3) . .
C40 C39 C42 122.0(3) . .
C38 C39 C42 118.4(3) . .
C39 C40 C41 123.1(3) . .
C39 C40 H40 118.4 . .
C41 C40 H40 118.4 . .
C40 C41 C36 116.9(3) . .
C40 C41 H41 121.5 . .
C36 C41 H41 121.5 . .
O11 C42 O12 127.4(4) . .
O11 C42 C39 117.3(3) . .
O12 C42 C39 115.2(4) . .
N3 C43 N4 110.6(3) . .
N3 C43 H43 124.7 . .
N4 C43 H43 124.7 . .
N4 C44 C45 103.6(4) . .
N4 C44 H44 128.2 . .
C45 C44 H44 128.2 . .
N3 C45 C44 111.7(4) . .
N3 C45 H45 124.1 . .
C44 C45 H45 124.1 . .
N4 C46 C47 108.8(3) . .
N4 C46 H46A 109.9 . .
C47 C46 H46A 109.9 . .
N4 C46 H46B 109.9 . .
C47 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
C46 C47 N5 108.3(3) . .
C46 C47 C48 117.3(3) . .
N5 C47 C48 102.7(3) . .
C46 C47 H47 109.4 . .
N5 C47 H47 109.4 . .
C48 C47 H47 109.4 . .
C49 C48 C47 105.3(4) . .
C49 C48 H48A 110.7 . .
C47 C48 H48A 110.7 . .
C49 C48 H48B 110.7 . .
C47 C48 H48B 110.7 . .
H48A C48 H48B 108.8 . .
C48 C49 C50 102.2(4) . .
C48 C49 H49A 111.3 . .
C50 C49 H49A 111.3 . .
C48 C49 H49B 111.3 . .
C50 C49 H49B 111.3 . .
H49A C49 H49B 109.2 . .
N5 C50 C49 103.6(4) . .
N5 C50 H50A 111.0 . .
C49 C50 H50A 111.0 . .
N5 C50 H50B 111.0 . .
C49 C50 H50B 111.0 . .
H50A C50 H50B 109.0 . .
N6 C51 N7 111.7(3) . .
N6 C51 H51 124.1 . .
N7 C51 H51 124.1 . .
C53 C52 N6 107.9(4) . .
C53 C52 H52 126.0 . .
N6 C52 H52 126.0 . .
C52 C53 N7 109.1(4) . .
C52 C53 H53 125.5 . .
N7 C53 H53 125.5 . .
N7 C54 C55 110.3(4) . .
N7 C54 H54A 109.6 . .
C55 C54 H54A 109.6 . .
N7 C54 H54B 109.6 . .
C55 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
N8 C55 C56 102.0(3) . .
N8 C55 C54 116.2(4) . .
C56 C55 C54 112.4(4) . .
N8 C55 H55 108.6 . .
C56 C55 H55 108.6 . .
C54 C55 H55 108.6 . .
C58 C56 C55 107.3(3) . .
C58 C56 H56A 110.3 . .
C55 C56 H56A 110.3 . .
C58 C56 H56B 110.3 . .
C55 C56 H56B 110.3 . .
H56A C56 H56B 108.5 . .
C58 C57 N8 105.9(4) . .
C58 C57 H57A 110.6 . .
N8 C57 H57A 110.6 . .
C58 C57 H57B 110.6 . .
N8 C57 H57B 110.6 . .
H57A C57 H57B 108.7 . .
C57 C58 C56 105.7(4) . .
C57 C58 H58A 110.6 . .
C56 C58 H58A 110.6 . .
C57 C58 H58B 110.6 . .
C56 C58 H58B 110.6 . .
H58A C58 H58B 108.7 . .
N9 C59 N9 61.5(7) . 2_755
O18 C61 O18 104.2(12) . 2_755
O18 C61 N9 98.5(6) . .
O18 C61 N9 156.4(7) 2_755 .
O18 C61 N9 156.4(7) . 2_755
O18 C61 N9 98.5(6) 2_755 2_755
N9 C61 N9 60.0(6) . 2_755
C5 N1 C8 123.4(3) . .
C5 N1 C15 119.0(3) . 3_545
C8 N1 C15 117.5(3) . 3_545
C22 N2 C29 120.2(3) . 3
C22 N2 C36 120.7(3) . 1_656
C29 N2 C36 118.8(3) 3 1_656
C45 N3 C43 106.0(3) . .
C45 N3 Zn1 128.8(3) . .
C43 N3 Zn1 120.6(2) . .
C43 N4 C44 107.8(3) . .
C43 N4 C46 123.4(3) . .
C44 N4 C46 126.1(3) . .
C50 N5 C47 109.4(3) . .
C50 N5 H5A 109.8 . .
C47 N5 H5A 109.8 . .
C50 N5 H5B 109.8 . .
C47 N5 H5B 109.8 . .
H5A N5 H5B 108.2 . .
C51 N6 C52 106.1(4) . .
C51 N6 Zn2 123.0(3) . .
C52 N6 Zn2 124.7(3) . .
C51 N7 C53 104.9(4) . .
C51 N7 C54 127.6(4) . .
C53 N7 C54 127.4(4) . .
C55 N8 C57 101.0(4) . .
C55 N8 H8A 111.6 . .
C57 N8 H8A 111.6 . .
C55 N8 H8B 111.6 . .
C57 N8 H8B 111.6 . .
H8A N8 H8B 109.4 . .
C59 N9 C60 120.8(6) . .
C59 N9 C61 119.2(6) . .
C60 N9 C61 118.1(6) . .
C59 N9 N9 59.2(3) . 2_755
C60 N9 N9 166.3(10) . 2_755
C61 N9 N9 60.0(3) . 2_755
C1 O2 Zn1 124.3(3) . .
C14 O4 Zn2 123.3(2) . .
C21 O6 Zn2 115.3(2) . .
C28 O8 Zn1 124.3(2) . .
C35 O10 Zn1 108.7(2) . .
C42 O12 Zn2 122.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C62 O16 1.529(8) .
C62 C62 1.66(2) 2_656
O1 C1 1.228(7) .
Zn1 O2 1.955(3) .
Zn1 O8 1.956(2) .
Zn1 N3 2.003(3) .
Zn1 O10 2.011(3) .
Zn2 O6 1.929(3) .
Zn2 O4 1.946(2) .
Zn2 O12 1.994(3) .
Zn2 N6 2.051(4) .
C1 O2 1.219(6) .
C1 C2 1.467(5) .
C2 C7 1.386(5) .
C2 C3 1.400(5) .
C3 C4 1.381(4) .
C3 H3 0.9300 .
C4 C5 1.353(5) .
C4 H4 0.9300 .
C5 C6 1.377(5) .
C5 N1 1.390(4) .
C6 C7 1.400(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.385(5) .
C8 C13 1.398(5) .
C8 N1 1.418(4) .
C9 C10 1.399(4) .
C9 H9 0.9300 .
C10 C11 1.421(5) .
C10 H10 0.9300 .
C11 C12 1.363(5) .
C11 C14 1.489(4) .
C12 C13 1.367(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.236(5) .
C14 O4 1.297(4) .
C15 C16 1.416(4) .
C15 C20 1.416(4) .
C15 N1 1.423(5) 3_455
C16 C17 1.364(5) .
C16 H16 0.9300 .
C17 C18 1.430(4) .
C17 H17 0.9300 .
C18 C19 1.356(4) .
C18 C21 1.510(5) .
C19 C20 1.402(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O5 1.232(4) .
C21 O6 1.267(4) .
C22 C23 1.394(5) .
C22 N2 1.396(4) .
C22 C27 1.408(5) .
C23 C24 1.380(4) .
C23 H23 0.9300 .
C24 C25 1.382(5) .
C24 H24 0.9300 .
C25 C26 1.426(5) .
C25 C28 1.492(4) .
C26 C27 1.396(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O8 1.254(4) .
C28 O7 1.259(5) .
C29 C30 1.361(4) .
C29 C34 1.386(5) .
C29 N2 1.421(5) 3_445
C30 C31 1.362(5) .
C30 H30 0.9300 .
C31 C32 1.436(5) .
C31 H31 0.9300 .
C32 C33 1.346(4) .
C32 C35 1.497(5) .
C33 C34 1.401(5) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O9 1.244(4) .
C35 O10 1.306(4) .
C36 C37 1.412(5) .
C36 N2 1.439(4) 1_454
C36 C41 1.440(5) .
C37 C38 1.370(5) .
C37 H37 0.9300 .
C38 C39 1.416(5) .
C38 H38 0.9300 .
C39 C40 1.354(5) .
C39 C42 1.521(5) .
C40 C41 1.407(5) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O11 1.249(5) .
C42 O12 1.259(5) .
C43 N3 1.335(5) .
C43 N4 1.363(5) .
C43 H43 0.9300 .
C44 N4 1.382(5) .
C44 C45 1.393(6) .
C44 H44 0.9300 .
C45 N3 1.333(5) .
C45 H45 0.9300 .
C46 N4 1.490(5) .
C46 C47 1.506(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 N5 1.514(5) .
C47 C48 1.521(6) .
C47 H47 0.9800 .
C48 C49 1.455(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.577(7) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 N5 1.474(6) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 N6 1.302(6) .
C51 N7 1.333(6) .
C51 H51 0.9300 .
C52 C53 1.296(7) .
C52 N6 1.395(5) .
C52 H52 0.9300 .
C53 N7 1.387(5) .
C53 H53 0.9300 .
C54 N7 1.404(7) .
C54 C55 1.557(6) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 N8 1.488(5) .
C55 C56 1.501(6) .
C55 H55 0.9800 .
C56 C58 1.492(6) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.469(8) .
C57 N8 1.586(7) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 N9 1.528(7) .
C59 N9 1.528(7) 2_755
C61 O18 1.199(10) .
C61 O18 1.199(10) 2_755
C61 N9 1.563(8) .
C61 N9 1.563(8) 2_755
N1 C15 1.423(5) 3_545
N2 C29 1.421(5) 3
N2 C36 1.439(4) 1_656
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
N9 C60 1.540(8) .
N9 N9 1.563(16) 2_755
