#------------------------------------------------------------------------------
#$Date: 2017-10-18 11:00:28 +0300 (Wed, 18 Oct 2017) $
#$Revision: 202116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/77/1547719.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_1547719
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                 116.2505(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.0155(17)
_cell_length_b                   9.6927(7)
_cell_length_c                   27.3884(18)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.34
_cell_volume                     5955.9(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0386
_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       -32
_diffrn_reflns_number            22473
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13177
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+0.2098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                11681
_reflns_number_total             13177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            41467_2017_416_MOESM3_ESM.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1547719
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 0.5330(4) 0.4707(8) 0.4889(3) 0.140(4) Uani 0.50 1 d PD . .
O16 O 0.5207(3) 0.3214(7) 0.4709(3) 0.243(5) Uani 0.50 1 d PD . .
O1 O -0.1109(2) 1.0783(4) -0.00932(10) 0.1718(17) Uani 1 1 d U . .
Zn1 Zn -0.207288(9) 1.28531(2) -0.068977(9) 0.02365(7) Uani 1 1 d . . .
Zn2 Zn 0.290473(9) 0.53509(3) 0.430270(9) 0.02681(8) Uani 1 1 d . . .
C1 C -0.13090(15) 1.1279(3) 0.02163(10) 0.0552(10) Uani 1 1 d U . .
C2 C -0.10395(11) 1.0804(3) 0.07892(10) 0.0374(7) Uani 1 1 d . . .
C3 C -0.11857(9) 1.1438(3) 0.11727(9) 0.0314(6) Uani 1 1 d . . .
H3 H -0.1455 1.2194 0.1070 0.038 Uiso 1 1 calc R . .
C4 C -0.09331(9) 1.0951(3) 0.17076(9) 0.0302(6) Uani 1 1 d . . .
H4 H -0.1047 1.1353 0.1964 0.036 Uiso 1 1 calc R . .
C5 C -0.05284(8) 0.9912(3) 0.18665(8) 0.0234(5) Uani 1 1 d . . .
C6 C -0.03802(10) 0.9275(3) 0.14897(9) 0.0317(6) Uani 1 1 d . . .
H6 H -0.0103 0.8534 0.1597 0.038 Uiso 1 1 calc R . .
C7 C -0.06361(12) 0.9725(3) 0.09626(9) 0.0393(6) Uani 1 1 d . . .
H7 H -0.0534 0.9281 0.0706 0.047 Uiso 1 1 calc R . .
C8 C 0.02938(8) 0.8866(3) 0.26816(8) 0.0259(5) Uani 1 1 d . . .
C9 C 0.04116(9) 0.7818(3) 0.30655(9) 0.0299(5) Uani 1 1 d . . .
H9 H 0.0099 0.7499 0.3144 0.036 Uiso 1 1 calc R . .
C10 C 0.09694(9) 0.7235(3) 0.33328(9) 0.0301(6) Uani 1 1 d . . .
H10 H 0.1043 0.6541 0.3600 0.036 Uiso 1 1 calc R . .
C11 C 0.14343(8) 0.7682(3) 0.32047(9) 0.0264(5) Uani 1 1 d . . .
C12 C 0.13109(9) 0.8698(3) 0.28234(9) 0.0348(7) Uani 1 1 d . . .
H12 H 0.1618 0.9000 0.2733 0.042 Uiso 1 1 calc R . .
C13 C 0.07526(9) 0.9300(3) 0.25643(9) 0.0313(6) Uani 1 1 d . . .
H13 H 0.0684 1.0013 0.2305 0.038 Uiso 1 1 calc R . .
C14 C 0.20269(10) 0.7035(3) 0.34690(9) 0.0333(6) Uani 1 1 d . . .
C15 C 0.43604(9) 0.4512(3) 0.26954(8) 0.0270(5) Uani 1 1 d . . .
C16 C 0.45836(9) 0.5082(3) 0.32200(8) 0.0286(6) Uani 1 1 d . . .
H16 H 0.4978 0.5439 0.3388 0.034 Uiso 1 1 calc R . .
C17 C 0.42342(9) 0.5127(3) 0.34942(9) 0.0317(6) Uani 1 1 d . . .
H17 H 0.4382 0.5547 0.3843 0.038 Uiso 1 1 calc R . .
C18 C 0.36572(8) 0.4547(3) 0.32531(8) 0.0248(5) Uani 1 1 d . . .
C19 C 0.34353(9) 0.3971(3) 0.27432(8) 0.0303(6) Uani 1 1 d . . .
H19 H 0.3043 0.3604 0.2583 0.036 Uiso 1 1 calc R . .
C20 C 0.37799(9) 0.3918(3) 0.24572(8) 0.0287(6) Uani 1 1 d . . .
H20 H 0.3629 0.3492 0.2109 0.034 Uiso 1 1 calc R . .
C21 C 0.32683(9) 0.4595(3) 0.35445(8) 0.0304(6) Uani 1 1 d . . .
C22 C -0.46986(9) 0.9419(3) -0.23323(8) 0.0260(5) Uani 1 1 d . . .
C23 C -0.45759(10) 1.0432(3) -0.19407(9) 0.0282(6) Uani 1 1 d . . .
H23 H -0.4883 1.0758 -0.1856 0.034 Uiso 1 1 calc R . .
C24 C -0.40001(9) 1.0977(3) -0.16697(9) 0.0264(6) Uani 1 1 d . . .
H24 H -0.3921 1.1664 -0.1399 0.032 Uiso 1 1 calc R . .
C25 C -0.35485(9) 1.0542(3) -0.17860(9) 0.0274(5) Uani 1 1 d . . .
C26 C -0.36657(9) 0.9502(3) -0.21821(9) 0.0285(5) Uani 1 1 d . . .
H26 H -0.3358 0.9185 -0.2268 0.034 Uiso 1 1 calc R . .
C27 C -0.42335(9) 0.8946(3) -0.24449(8) 0.0281(6) Uani 1 1 d . . .
H27 H -0.4310 0.8234 -0.2706 0.034 Uiso 1 1 calc R . .
C28 C -0.29243(9) 1.1122(3) -0.14983(9) 0.0266(5) Uani 1 1 d . . .
C29 C -0.06307(8) 1.3771(3) -0.23064(8) 0.0235(5) Uani 1 1 d . . .
C30 C -0.12009(10) 1.4243(3) -0.25432(9) 0.0308(6) Uani 1 1 d . . .
H30 H -0.1359 1.4616 -0.2901 0.037 Uiso 1 1 calc R . .
C31 C -0.15521(9) 1.4191(3) -0.22771(9) 0.0288(6) Uani 1 1 d . . .
H31 H -0.1946 1.4548 -0.2445 0.035 Uiso 1 1 calc R . .
C32 C -0.13250(9) 1.3602(3) -0.17476(8) 0.0254(5) Uani 1 1 d . . .
C33 C -0.07533(9) 1.3090(3) -0.15239(8) 0.0259(6) Uani 1 1 d . . .
H33 H -0.0597 1.2682 -0.1173 0.031 Uiso 1 1 calc R . .
C34 C -0.03976(9) 1.3150(3) -0.17938(9) 0.0320(7) Uani 1 1 d . . .
H34 H -0.0006 1.2779 -0.1634 0.038 Uiso 1 1 calc R . .
C35 C -0.17189(9) 1.3530(3) -0.14702(9) 0.0286(6) Uani 1 1 d . . .
C36 C 0.44804(9) 0.8412(3) 0.68610(9) 0.0267(5) Uani 1 1 d . . .
C37 C 0.46331(9) 0.9055(3) 0.64823(8) 0.0295(6) Uani 1 1 d . . .
H37 H 0.4901 0.9814 0.6591 0.035 Uiso 1 1 calc R . .
C38 C 0.43917(10) 0.8582(3) 0.59414(9) 0.0324(6) Uani 1 1 d . . .
H38 H 0.4501 0.9012 0.5687 0.039 Uiso 1 1 calc R . .
C39 C 0.39849(10) 0.7461(3) 0.57767(8) 0.0291(6) Uani 1 1 d . . .
C40 C 0.38283(9) 0.6858(3) 0.61485(9) 0.0290(6) Uani 1 1 d . . .
H40 H 0.3540 0.6140 0.6032 0.035 Uiso 1 1 calc R . .
C41 C 0.40793(9) 0.7267(3) 0.66891(9) 0.0308(6) Uani 1 1 d . . .
H41 H 0.3985 0.6789 0.6944 0.037 Uiso 1 1 calc R . .
C42 C 0.37202(12) 0.7042(3) 0.51838(10) 0.0402(7) Uani 1 1 d . . .
C43 C -0.23023(10) 1.5838(3) -0.08382(11) 0.0354(6) Uani 1 1 d . . .
H43 H -0.2457 1.5734 -0.1222 0.042 Uiso 1 1 calc R . .
C44 C -0.19388(12) 1.6769(3) -0.00346(11) 0.0469(7) Uani 1 1 d . . .
H44 H -0.1793 1.7421 0.0254 0.056 Uiso 1 1 calc R . .
C45 C -0.19709(12) 1.5357(3) 0.00112(10) 0.0430(7) Uani 1 1 d . . .
H45 H -0.1851 1.4861 0.0342 0.052 Uiso 1 1 calc R . .
C46 C -0.21128(11) 1.8315(3) -0.08427(13) 0.0466(7) Uani 1 1 d . . .
H46A H -0.2167 1.9121 -0.0647 0.056 Uiso 1 1 calc R . .
H46B H -0.2429 1.8339 -0.1223 0.056 Uiso 1 1 calc R . .
C47 C -0.15008(10) 1.8381(3) -0.08375(11) 0.0411(6) Uani 1 1 d . . .
H47 H -0.1184 1.8289 -0.0455 0.049 Uiso 1 1 calc R . .
C48 C -0.13933(12) 1.7330(4) -0.11931(13) 0.0586(8) Uani 1 1 d . . .
H48A H -0.1226 1.6468 -0.0988 0.070 Uiso 1 1 calc R . .
H48B H -0.1769 1.7110 -0.1517 0.070 Uiso 1 1 calc R . .
C49 C -0.09580(12) 1.7994(3) -0.13566(14) 0.0589(8) Uani 1 1 d . . .
H49A H -0.0979 1.7581 -0.1695 0.071 Uiso 1 1 calc R . .
H49B H -0.0545 1.7914 -0.1065 0.071 Uiso 1 1 calc R . .
C50 C -0.11682(13) 1.9518(4) -0.14466(13) 0.0676(9) Uani 1 1 d . . .
H50A H -0.0827 2.0145 -0.1366 0.081 Uiso 1 1 calc R . .
H50B H -0.1467 1.9666 -0.1828 0.081 Uiso 1 1 calc R . .
C51 C 0.26624(12) 0.2365(3) 0.41996(11) 0.0430(7) Uani 1 1 d . . .
H51 H 0.2458 0.2409 0.3814 0.052 Uiso 1 1 calc R . .
C52 C 0.30627(13) 0.2894(5) 0.50587(11) 0.0542(9) Uani 1 1 d . . .
H52 H 0.3194 0.3422 0.5383 0.065 Uiso 1 1 calc R . .
C53 C 0.31039(14) 0.1554(4) 0.50349(12) 0.0586(10) Uani 1 1 d . . .
H53 H 0.3271 0.0943 0.5337 0.070 Uiso 1 1 calc R . .
C54 C 0.28816(11) -0.0183(4) 0.42781(12) 0.0584(8) Uani 1 1 d . . .
H54A H 0.2471 -0.0531 0.4063 0.070 Uiso 1 1 calc R . .
H54B H 0.3093 -0.0831 0.4583 0.070 Uiso 1 1 calc R . .
C55 C 0.32053(12) -0.0106(3) 0.39167(12) 0.0507(7) Uani 1 1 d . . .
H55 H 0.2920 0.0229 0.3547 0.061 Uiso 1 1 calc R . .
C56 C 0.34284(10) -0.1468(3) 0.38617(9) 0.0332(6) Uani 1 1 d . . .
H56A H 0.3097 -0.2049 0.3607 0.040 Uiso 1 1 calc R . .
H56B H 0.3615 -0.1937 0.4220 0.040 Uiso 1 1 calc R . .
C57 C 0.40450(14) 0.0210(5) 0.37468(15) 0.0771(11) Uani 1 1 d . . .
H57A H 0.3891 0.0729 0.3400 0.093 Uiso 1 1 calc R . .
H57B H 0.4484 0.0318 0.3936 0.093 Uiso 1 1 calc R . .
C58 C 0.38838(12) -0.1249(4) 0.36445(12) 0.0506(8) Uani 1 1 d . . .
H58A H 0.4237 -0.1844 0.3838 0.061 Uiso 1 1 calc R . .
H58B H 0.3710 -0.1456 0.3250 0.061 Uiso 1 1 calc R . .
C59 C 0.0000 0.7873(6) 1.0000 0.208(6) Uiso 1 2 d SDU . .
C61 C 0.0000 0.5101(5) 1.0000 0.091(2) Uiso 1 2 d SDU . .
N1 N -0.02870(8) 0.9451(2) 0.24158(7) 0.0295(5) Uani 1 1 d . . .
N2 N -0.52662(8) 0.8839(3) -0.25911(7) 0.0290(5) Uani 1 1 d . . .
N3 N -0.22016(8) 1.4797(2) -0.04923(8) 0.0327(5) Uani 1 1 d . . .
N4 N -0.21581(10) 1.7044(3) -0.05790(10) 0.0439(6) Uani 1 1 d . . .
N5 N -0.14336(8) 1.9771(2) -0.10680(8) 0.0326(5) Uani 1 1 d . . .
H5A H -0.1800 2.0186 -0.1249 0.039 Uiso 1 1 calc R . .
H5B H -0.1191 2.0344 -0.0790 0.039 Uiso 1 1 calc R . .
N6 N 0.27924(9) 0.3429(3) 0.45249(8) 0.0365(6) Uani 1 1 d . . .
N7 N 0.28612(10) 0.1187(3) 0.44928(10) 0.0467(6) Uani 1 1 d . . .
N8 N 0.37477(12) 0.0766(4) 0.41223(14) 0.0824(10) Uani 1 1 d . . .
H8A H 0.3989 0.0613 0.4486 0.099 Uiso 1 1 calc R . .
H8B H 0.3655 0.1689 0.4066 0.099 Uiso 1 1 calc R . .
N9 N 0.0195(3) 0.6546(7) 0.9842(4) 0.173(5) Uiso 0.50 1 d PDU . .
O2 O -0.16932(8) 1.2147(3) 0.00581(8) 0.0623(7) Uani 1 1 d . . .
O3 O 0.23839(7) 0.7253(3) 0.32653(8) 0.0466(5) Uani 1 1 d . . .
O4 O 0.21470(7) 0.6285(2) 0.38915(6) 0.0369(5) Uani 1 1 d . . .
O5 O 0.27917(7) 0.3980(3) 0.33576(7) 0.0462(6) Uani 1 1 d . . .
O6 O 0.34567(7) 0.5303(2) 0.39775(7) 0.0390(5) Uani 1 1 d . . .
O7 O -0.25505(7) 1.0793(2) -0.16628(7) 0.0393(5) Uani 1 1 d . . .
O8 O -0.28238(6) 1.1874(2) -0.10914(6) 0.0320(4) Uani 1 1 d . . .
O9 O -0.22229(7) 1.4075(2) -0.16759(6) 0.0380(5) Uani 1 1 d . . .
O10 O -0.14944(6) 1.2902(2) -0.10039(6) 0.0289(4) Uani 1 1 d . . .
O11 O 0.39344(10) 0.7538(3) 0.48988(7) 0.0721(8) Uani 1 1 d . . .
O12 O 0.33051(7) 0.6141(3) 0.50484(7) 0.0462(6) Uani 1 1 d . . .
O13 O 0.75597(12) 0.1162(3) 0.73103(10) 0.0752(8) Uani 1 1 d . . .
O14 O 0.26677(14) 0.6939(5) 0.23428(13) 0.1142(13) Uani 1 1 d . . .
O15 O 0.5000 0.8695(5) 0.5000 0.0743(11) Uani 1 2 d S . .
O18 O 0.0295(4) 0.4381(10) 0.9924(4) 0.172(4) Uiso 0.50 1 d PDU . .
C60 C 0.0711(3) 0.6484(11) 0.9681(4) 0.392(16) 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 91.3(6) . 2_656
O8 Zn1 O2 108.65(9) . .
O8 Zn1 O10 118.15(7) . .
O2 Zn1 O10 110.61(8) . .
O8 Zn1 N3 112.08(8) . .
O2 Zn1 N3 96.12(10) . .
O10 Zn1 N3 109.03(9) . .
O6 Zn2 O4 116.90(8) . .
O6 Zn2 O12 110.01(8) . .
O4 Zn2 O12 109.53(8) . .
O6 Zn2 N6 109.72(10) . .
O4 Zn2 N6 111.96(8) . .
O12 Zn2 N6 96.89(10) . .
O2 C1 O1 121.2(3) . .
O2 C1 C2 121.0(3) . .
O1 C1 C2 117.8(3) . .
C7 C2 C3 117.9(2) . .
C7 C2 C1 121.3(3) . .
C3 C2 C1 120.8(3) . .
C4 C3 C2 119.5(2) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 121.0(2) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 119.9(2) . .
C4 C5 N1 118.7(2) . .
C6 C5 N1 121.3(2) . .
C7 C6 C5 119.3(2) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C2 122.3(3) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
C9 C8 C13 118.32(19) . .
C9 C8 N1 120.2(2) . .
C13 C8 N1 121.5(2) . .
C8 C9 C10 121.7(2) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C9 C10 C11 119.3(2) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 118.33(19) . .
C12 C11 C14 121.4(2) . .
C10 C11 C14 120.3(2) . .
C11 C12 C13 122.0(2) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 C8 120.3(2) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
O3 C14 O4 124.3(2) . .
O3 C14 C11 117.8(2) . .
O4 C14 C11 117.9(2) . .
C20 C15 C16 119.4(2) . .
C20 C15 N1 119.56(19) . 3_545
C16 C15 N1 120.92(19) . 3_545
C17 C16 C15 120.5(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.7 . .
C16 C17 C18 119.7(2) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.5(2) . .
C19 C18 C21 119.08(19) . .
C17 C18 C21 120.38(19) . .
C18 C19 C20 120.8(2) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C15 119.0(2) . .
C19 C20 H20 120.5 . .
C15 C20 H20 120.5 . .
O5 C21 O6 123.0(2) . .
O5 C21 C18 120.0(2) . .
O6 C21 C18 116.9(2) . .
N2 C22 C23 120.4(2) . .
N2 C22 C27 120.8(2) . .
C23 C22 C27 118.7(2) . .
C24 C23 C22 120.1(2) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 121.5(2) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C26 119.1(2) . .
C24 C25 C28 122.2(2) . .
C26 C25 C28 118.7(2) . .
C27 C26 C25 119.5(2) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.2 . .
C26 C27 C22 121.1(2) . .
C26 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
O8 C28 O7 125.40(19) . .
O8 C28 C25 115.6(2) . .
O7 C28 C25 119.0(2) . .
C30 C29 C34 120.6(2) . .
C30 C29 N2 120.58(19) . 3
C34 C29 N2 118.78(19) . 3
C31 C30 C29 121.3(2) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C30 C31 C32 119.8(2) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C33 C32 C31 117.8(2) . .
C33 C32 C35 123.3(2) . .
C31 C32 C35 118.89(19) . .
C32 C33 C34 122.2(2) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C29 C34 C33 118.2(2) . .
C29 C34 H34 120.9 . .
C33 C34 H34 120.9 . .
O9 C35 O10 123.6(2) . .
O9 C35 C32 121.0(2) . .
O10 C35 C32 115.38(19) . .
C37 C36 N2 121.1(2) . 1_656
C37 C36 C41 118.9(2) . .
N2 C36 C41 119.9(2) 1_656 .
C38 C37 C36 120.3(2) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 119.9(2) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C40 C39 C38 119.4(2) . .
C40 C39 C42 123.3(2) . .
C38 C39 C42 117.3(2) . .
C39 C40 C41 121.8(2) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C40 C41 C36 119.6(2) . .
C40 C41 H41 120.2 . .
C36 C41 H41 120.2 . .
O11 C42 O12 127.7(2) . .
O11 C42 C39 118.2(2) . .
O12 C42 C39 114.1(2) . .
N3 C43 N4 111.4(2) . .
N3 C43 H43 124.3 . .
N4 C43 H43 124.3 . .
N4 C44 C45 106.3(3) . .
N4 C44 H44 126.9 . .
C45 C44 H44 126.9 . .
N3 C45 C44 108.8(3) . .
N3 C45 H45 125.6 . .
C44 C45 H45 125.6 . .
N4 C46 C47 109.1(2) . .
N4 C46 H46A 109.9 . .
C47 C46 H46A 109.8 . .
N4 C46 H46B 109.9 . .
C47 C46 H46B 109.8 . .
H46A C46 H46B 108.3 . .
C46 C47 C48 115.4(2) . .
C46 C47 N5 109.0(2) . .
C48 C47 N5 104.1(2) . .
C46 C47 H47 109.4 . .
C48 C47 H47 109.4 . .
N5 C47 H47 109.4 . .
C49 C48 C47 105.3(3) . .
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 102.5(3) . .
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 105.8(3) . .
N5 C50 H50A 110.6 . .
C49 C50 H50A 110.6 . .
N5 C50 H50B 110.6 . .
C49 C50 H50B 110.6 . .
H50A C50 H50B 108.7 . .
N6 C51 N7 110.2(2) . .
N6 C51 H51 124.9 . .
N7 C51 H51 124.9 . .
C53 C52 N6 109.0(3) . .
C53 C52 H52 125.5 . .
N6 C52 H52 125.5 . .
C52 C53 N7 107.6(3) . .
C52 C53 H53 126.2 . .
N7 C53 H53 126.2 . .
N7 C54 C55 109.7(3) . .
N7 C54 H54A 109.7 . .
C55 C54 H54A 109.7 . .
N7 C54 H54B 109.7 . .
C55 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
C56 C55 N8 103.1(2) . .
C56 C55 C54 110.9(3) . .
N8 C55 C54 116.0(3) . .
C56 C55 H55 108.9 . .
N8 C55 H55 108.9 . .
C54 C55 H55 108.9 . .
C55 C56 C58 107.5(3) . .
C55 C56 H56A 110.2 . .
C58 C56 H56A 110.2 . .
C55 C56 H56B 110.2 . .
C58 C56 H56B 110.2 . .
H56A C56 H56B 108.5 . .
C58 C57 N8 106.3(3) . .
C58 C57 H57A 110.5 . .
N8 C57 H57A 110.5 . .
C58 C57 H57B 110.5 . .
N8 C57 H57B 110.5 . .
H57A C57 H57B 108.7 . .
C57 C58 C56 104.6(3) . .
C57 C58 H58A 110.8 . .
C56 C58 H58A 110.8 . .
C57 C58 H58B 110.8 . .
C56 C58 H58B 110.8 . .
H58A C58 H58B 108.9 . .
N9 C59 N9 62.7(7) . 2_557
O18 C61 O18 101.3(12) . 2_557
O18 C61 N9 101.1(6) . .
O18 C61 N9 156.1(6) 2_557 .
O18 C61 N9 156.1(7) . 2_557
O18 C61 N9 101.1(6) 2_557 2_557
N9 C61 N9 58.4(6) . 2_557
C5 N1 C15 119.28(17) . 3_455
C5 N1 C8 121.7(2) . .
C15 N1 C8 118.93(18) 3_455 .
C22 N2 C29 119.32(19) . 3_445
C22 N2 C36 122.5(2) . 1_454
C29 N2 C36 117.98(17) 3_445 1_454
C43 N3 C45 106.5(2) . .
C43 N3 Zn1 121.20(18) . .
C45 N3 Zn1 126.86(18) . .
C43 N4 C44 107.1(3) . .
C43 N4 C46 122.7(3) . .
C44 N4 C46 128.5(3) . .
C50 N5 C47 108.0(2) . .
C50 N5 H5A 110.1 . .
C47 N5 H5A 110.1 . .
C50 N5 H5B 110.1 . .
C47 N5 H5B 110.1 . .
H5A N5 H5B 108.4 . .
C51 N6 C52 106.1(3) . .
C51 N6 Zn2 123.3(2) . .
C52 N6 Zn2 125.8(2) . .
C51 N7 C53 107.0(3) . .
C51 N7 C54 126.5(3) . .
C53 N7 C54 126.2(3) . .
C55 N8 C57 99.8(3) . .
C55 N8 H8A 111.8 . .
C57 N8 H8A 111.8 . .
C55 N8 H8B 111.8 . .
C57 N8 H8B 111.8 . .
H8A N8 H8B 109.5 . .
C59 N9 C60 122.4(6) . .
C59 N9 N9 58.7(3) . 2_557
C60 N9 N9 165.0(9) . 2_557
C59 N9 C61 119.4(5) . .
C60 N9 C61 115.9(6) . .
N9 N9 C61 60.8(3) 2_557 .
C1 O2 Zn1 124.1(2) . .
C14 O4 Zn2 124.34(16) . .
C21 O6 Zn2 113.32(15) . .
C28 O8 Zn1 123.06(15) . .
C35 O10 Zn1 110.92(14) . .
C42 O12 Zn2 122.42(18) . .
C61 O18 O18 39.3(6) . 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C62 O16 1.515(8) .
C62 C62 1.99(2) 2_656
O1 C1 1.254(5) .
Zn1 O8 1.9522(16) .
Zn1 O2 1.9608(19) .
Zn1 O10 1.9842(17) .
Zn1 N3 2.025(2) .
Zn2 O6 1.9467(19) .
Zn2 O4 1.9475(16) .
Zn2 O12 1.9877(18) .
Zn2 N6 2.018(3) .
C1 O2 1.205(4) .
C1 C2 1.481(3) .
C2 C7 1.383(4) .
C2 C3 1.398(4) .
C3 C4 1.396(3) .
C3 H3 0.9500 .
C4 C5 1.356(3) .
C4 H4 0.9500 .
C5 C6 1.386(3) .
C5 N1 1.423(3) .
C6 C7 1.366(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.396(3) .
C8 C13 1.387(3) .
C8 N1 1.424(3) .
C9 C10 1.378(3) .
C9 H9 0.9500 .
C10 C11 1.423(3) .
C10 H10 0.9500 .
C11 C12 1.368(4) .
C11 C14 1.471(3) .
C12 C13 1.385(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O3 1.263(3) .
C14 O4 1.285(3) .
C15 C20 1.424(3) .
C15 C16 1.404(3) .
C15 N1 1.402(3) 3_545
C16 C17 1.382(3) .
C16 H16 0.9500 .
C17 C18 1.412(3) .
C17 H17 0.9500 .
C18 C19 1.373(3) .
C18 C21 1.507(3) .
C19 C20 1.399(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 O5 1.224(3) .
C21 O6 1.267(3) .
C22 N2 1.394(3) .
C22 C23 1.385(3) .
C22 C27 1.406(3) .
C23 C24 1.400(3) .
C23 H23 0.9500 .
C24 C25 1.369(3) .
C24 H24 0.9500 .
C25 C26 1.414(3) .
C25 C28 1.512(3) .
C26 C27 1.386(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 O8 1.261(3) .
C28 O7 1.246(3) .
C29 C30 1.359(3) .
C29 C34 1.396(3) .
C29 N2 1.440(3) 3
C30 C31 1.368(3) .
C30 H30 0.9500 .
C31 C32 1.423(3) .
C31 H31 0.9500 .
C32 C33 1.375(3) .
C32 C35 1.488(3) .
C33 C34 1.387(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 O9 1.248(3) .
C35 O10 1.297(3) .
C36 C37 1.400(4) .
C36 N2 1.409(3) 1_656
C36 C41 1.429(4) .
C37 C38 1.406(3) .
C37 H37 0.9500 .
C38 C39 1.419(4) .
C38 H38 0.9500 .
C39 C40 1.373(4) .
C39 C42 1.513(3) .
C40 C41 1.386(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 O11 1.224(4) .
C42 O12 1.280(4) .
C43 N3 1.329(3) .
C43 N4 1.332(4) .
C43 H43 0.9500 .
C44 N4 1.368(4) .
C44 C45 1.380(5) .
C44 H44 0.9500 .
C45 N3 1.351(3) .
C45 H45 0.9500 .
C46 N4 1.458(4) .
C46 C47 1.526(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.513(4) .
C47 N5 1.528(4) .
C47 H47 1.0000 .
C48 C49 1.494(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.551(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 N5 1.478(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 N6 1.306(4) .
C51 N7 1.357(4) .
C51 H51 0.9500 .
C52 C53 1.306(6) .
C52 N6 1.410(4) .
C52 H52 0.9500 .
C53 N7 1.379(4) .
C53 H53 0.9500 .
C54 N7 1.463(5) .
C54 C55 1.533(4) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.466(4) .
C55 N8 1.482(4) .
C55 H55 1.0000 .
C56 C58 1.516(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.463(6) .
C57 N8 1.606(5) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 N9 1.506(7) .
C59 N9 1.506(7) 2_557
C61 O18 1.101(9) .
C61 O18 1.101(10) 2_557
C61 N9 1.605(8) .
C61 N9 1.605(8) 2_557
N1 C15 1.402(3) 3_455
N2 C29 1.440(3) 3_445
N2 C36 1.409(3) 1_454
N5 H5A 0.9200 .
N5 H5B 0.9200 .
N8 H8A 0.9200 .
N8 H8B 0.9200 .
N9 C60 1.539(8) .
N9 N9 1.567(16) 2_557
O18 O18 1.70(2) 2_557
