#------------------------------------------------------------------------------
#$Date: 2017-10-18 11:00:46 +0300 (Wed, 18 Oct 2017) $
#$Revision: 202118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/77/1547721.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_1547721
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            'C125 H134 N16 O33 Zn4'
_chemical_formula_weight         2649.96
_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                 116.2935(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.9168(19)
_cell_length_b                   9.6298(7)
_cell_length_c                   27.373(3)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.30
_cell_volume                     5888.4(9)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0534
_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       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21693
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.068(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13000
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.2102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                11962
_reflns_number_total             13000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            41467_2017_416_MOESM5_ESM.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1547721
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
Zn1 Zn 0.207255(10) 0.75796(2) 0.068605(9) 0.01603(7) Uani 1 1 d . . .
Zn2 Zn 0.209643(10) 0.48948(2) 0.569446(9) 0.01679(7) Uani 1 1 d . . .
C1 C 0.17215(9) 0.8265(3) 0.14678(9) 0.0189(5) Uani 1 1 d . . .
C2 C 0.13289(10) 0.8294(3) 0.17559(9) 0.0182(5) Uani 1 1 d . . .
C3 C 0.07551(10) 0.7824(3) 0.15173(9) 0.0185(5) Uani 1 1 d . . .
H3 H 0.0598 0.7462 0.1158 0.022 Uiso 1 1 calc R . .
C4 C 0.03887(10) 0.7852(3) 0.17822(9) 0.0212(6) Uani 1 1 d . . .
H4 H -0.0009 0.7505 0.1609 0.025 Uiso 1 1 calc R . .
C5 C 0.06240(10) 0.8409(3) 0.23127(8) 0.0158(5) Uani 1 1 d . . .
C6 C 0.12129(10) 0.8910(3) 0.25528(9) 0.0173(5) Uani 1 1 d . . .
H6 H 0.1372 0.9283 0.2911 0.021 Uiso 1 1 calc R . .
C7 C 0.15635(10) 0.8876(3) 0.22859(9) 0.0191(5) Uani 1 1 d . . .
H7 H 0.1959 0.9236 0.2453 0.023 Uiso 1 1 calc R . .
C8 C -0.03145(9) 0.9070(3) 0.23362(8) 0.0155(5) Uani 1 1 d . . .
C9 C -0.04323(10) 1.0112(3) 0.19430(9) 0.0172(5) Uani 1 1 d . . .
H9 H -0.0121 1.0435 0.1862 0.021 Uiso 1 1 calc R . .
C10 C -0.09971(9) 1.0666(3) 0.16754(9) 0.0185(5) Uani 1 1 d . . .
H10 H -0.1075 1.1357 0.1405 0.022 Uiso 1 1 calc R . .
C11 C -0.14610(10) 1.0222(3) 0.17980(9) 0.0181(5) Uani 1 1 d . . .
C12 C -0.13359(9) 0.9186(3) 0.21942(9) 0.0191(5) Uani 1 1 d . . .
H12 H -0.1642 0.8880 0.2286 0.023 Uiso 1 1 calc R . .
C13 C -0.07777(10) 0.8616(3) 0.24490(9) 0.0212(6) Uani 1 1 d . . .
H13 H -0.0704 0.7896 0.2708 0.025 Uiso 1 1 calc R . .
C14 C -0.20779(10) 1.0825(3) 0.15112(9) 0.0192(5) Uani 1 1 d . . .
C15 C 0.05131(10) 0.8015(3) 0.31451(9) 0.0179(5) Uani 1 1 d . . .
C16 C 0.09109(10) 0.6900(3) 0.33061(9) 0.0184(5) Uani 1 1 d . . .
H16 H 0.1012 0.6458 0.3048 0.022 Uiso 1 1 calc R . .
C17 C 0.11615(10) 0.6428(3) 0.38411(9) 0.0186(5) Uani 1 1 d . . .
H17 H 0.1440 0.5682 0.3946 0.022 Uiso 1 1 calc R . .
C18 C 0.10104(9) 0.7035(3) 0.42282(8) 0.0177(5) Uani 1 1 d . . .
C19 C 0.06099(10) 0.8167(3) 0.40613(9) 0.0219(5) Uani 1 1 d . . .
H19 H 0.0507 0.8610 0.4318 0.026 Uiso 1 1 calc R . .
C20 C 0.03596(10) 0.8651(3) 0.35187(9) 0.0209(5) Uani 1 1 d . . .
H20 H 0.0088 0.9410 0.3411 0.025 Uiso 1 1 calc R . .
C21 C 0.12742(11) 0.6572(3) 0.48042(10) 0.0255(6) Uani 1 1 d . . .
C22 C 0.17288(10) 0.4128(3) 0.64582(9) 0.0191(5) Uani 1 1 d . . .
C23 C 0.13395(9) 0.4109(3) 0.67446(8) 0.0161(5) Uani 1 1 d . . .
C24 C 0.07639(10) 0.4712(3) 0.65042(9) 0.0218(6) Uani 1 1 d . . .
H24 H 0.0614 0.5123 0.6153 0.026 Uiso 1 1 calc R . .
C25 C 0.04196(9) 0.4698(3) 0.67873(9) 0.0193(5) Uani 1 1 d . . .
H25 H 0.0027 0.5078 0.6624 0.023 Uiso 1 1 calc R . .
C26 C 0.06428(9) 0.4133(3) 0.73061(9) 0.0168(5) Uani 1 1 d . . .
C27 C 0.12129(10) 0.3614(3) 0.75553(9) 0.0208(6) Uani 1 1 d . . .
H27 H 0.1369 0.3263 0.7916 0.025 Uiso 1 1 calc R . .
C28 C 0.15638(10) 0.3606(3) 0.72738(9) 0.0202(6) Uani 1 1 d . . .
H28 H 0.1960 0.3252 0.7447 0.024 Uiso 1 1 calc R . .
C29 C -0.02919(10) 0.3498(3) 0.73249(9) 0.0184(5) Uani 1 1 d . . .
C30 C -0.07606(10) 0.3931(3) 0.74492(9) 0.0191(5) Uani 1 1 d . . .
H30 H -0.0693 0.4639 0.7712 0.023 Uiso 1 1 calc R . .
C31 C -0.13270(11) 0.3303(3) 0.71806(10) 0.0242(6) Uani 1 1 d . . .
H31 H -0.1642 0.3605 0.7262 0.029 Uiso 1 1 calc R . .
C32 C -0.14374(10) 0.2261(3) 0.68019(9) 0.0184(5) Uani 1 1 d . . .
C33 C -0.09719(10) 0.1848(3) 0.66796(9) 0.0196(6) Uani 1 1 d . . .
H33 H -0.1043 0.1150 0.6413 0.024 Uiso 1 1 calc R . .
C34 C -0.04065(10) 0.2448(3) 0.69432(9) 0.0202(5) Uani 1 1 d . . .
H34 H -0.0094 0.2134 0.6861 0.024 Uiso 1 1 calc R . .
C35 C -0.20392(10) 0.1612(3) 0.65425(9) 0.0189(5) Uani 1 1 d . . .
C36 C 0.05209(10) 0.4567(3) 0.81278(9) 0.0153(5) Uani 1 1 d . . .
C37 C 0.09300(10) 0.5668(3) 0.82914(10) 0.0222(6) Uani 1 1 d . . .
H37 H 0.1040 0.6098 0.8037 0.027 Uiso 1 1 calc R . .
C38 C 0.11746(10) 0.6132(3) 0.88290(10) 0.0234(6) Uani 1 1 d . . .
H38 H 0.1450 0.6883 0.8940 0.028 Uiso 1 1 calc R . .
C39 C 0.10197(12) 0.5511(3) 0.92002(10) 0.0286(7) Uani 1 1 d . A .
C40 C 0.06237(14) 0.4421(3) 0.90416(10) 0.0311(7) Uani 1 1 d . . .
H40 H 0.0516 0.4001 0.9300 0.037 Uiso 1 1 calc R . .
C41 C 0.03810(11) 0.3926(3) 0.85195(9) 0.0202(5) Uani 1 1 d . . .
H41 H 0.0118 0.3151 0.8421 0.024 Uiso 1 1 calc R . .
C42 C 0.12837(17) 0.6012(4) 0.97810(10) 0.0445(9) Uani 1 1 d U . .
C43 C 0.19781(12) 1.0128(3) -0.00150(11) 0.0316(7) Uani 1 1 d . . .
H43 H 0.1855 0.9641 -0.0349 0.038 Uiso 1 1 calc R . .
C44 C 0.19519(13) 1.1535(3) 0.00341(12) 0.0339(7) Uani 1 1 d . . .
H44 H 0.1809 1.2200 -0.0252 0.041 Uiso 1 1 calc R . .
C45 C 0.23309(10) 1.0563(3) 0.08446(11) 0.0226(5) Uani 1 1 d . . .
H45 H 0.2505 1.0459 0.1229 0.027 Uiso 1 1 calc R . .
C46 C 0.21213(11) 1.3088(3) 0.08392(13) 0.0332(6) Uani 1 1 d . . .
H46A H 0.2169 1.3896 0.0638 0.040 Uiso 1 1 calc R . .
H46B H 0.2439 1.3131 0.1219 0.040 Uiso 1 1 calc R . .
C47 C 0.15034(11) 1.3127(3) 0.08327(11) 0.0292(6) Uani 1 1 d . . .
H47 H 0.1188 1.3040 0.0448 0.035 Uiso 1 1 calc R . .
C48 C 0.14250(9) 1.4494(2) 0.10649(9) 0.0157(5) Uani 1 1 d . . .
H48A H 0.1818 1.4954 0.1267 0.019 Uiso 1 1 calc R . .
H48B H 0.1162 1.5118 0.0768 0.019 Uiso 1 1 calc R . .
C49 C 0.09454(13) 1.2722(4) 0.13427(14) 0.0450(8) Uani 1 1 d . . .
H49A H 0.0534 1.2652 0.1046 0.054 Uiso 1 1 calc R . .
H49B H 0.0958 1.2290 0.1676 0.054 Uiso 1 1 calc R . .
C50 C 0.11474(14) 1.4192(4) 0.14430(13) 0.0490(8) Uani 1 1 d . . .
H50A H 0.1445 1.4323 0.1827 0.059 Uiso 1 1 calc R . .
H50B H 0.0804 1.4818 0.1365 0.059 Uiso 1 1 calc R . .
C51 C 0.19437(11) 0.2452(3) 0.49366(10) 0.0269(6) Uani 1 1 d . . .
H51 H 0.1806 0.2992 0.4613 0.032 Uiso 1 1 calc R . .
C52 C 0.19029(12) 0.1084(4) 0.49533(11) 0.0314(7) Uani 1 1 d . . .
H52 H 0.1735 0.0478 0.4649 0.038 Uiso 1 1 calc R . .
C53 C 0.23404(11) 0.1884(3) 0.57842(10) 0.0261(6) Uani 1 1 d . . .
H53 H 0.2538 0.1922 0.6171 0.031 Uiso 1 1 calc R . .
C54 C 0.21234(12) -0.0647(4) 0.57081(12) 0.0372(7) Uani 1 1 d . . .
H54A H 0.2535 -0.1004 0.5921 0.045 Uiso 1 1 calc R . .
H54B H 0.1907 -0.1300 0.5404 0.045 Uiso 1 1 calc R . .
C55 C 0.18028(12) -0.0565(3) 0.60776(11) 0.0307(6) Uani 1 1 d . . .
H55 H 0.2088 -0.0207 0.6445 0.037 Uiso 1 1 calc R . .
C56 C 0.15743(9) -0.1973(3) 0.61400(9) 0.0169(5) Uani 1 1 d . . .
H56A H 0.1906 -0.2545 0.6404 0.020 Uiso 1 1 calc R . .
H56B H 0.1395 -0.2464 0.5786 0.020 Uiso 1 1 calc R . .
C57 C 0.09494(13) -0.0162(4) 0.62252(14) 0.0414(7) Uani 1 1 d . . .
H57A H 0.0510 -0.0030 0.6037 0.050 Uiso 1 1 calc R . .
H57B H 0.1113 0.0380 0.6568 0.050 Uiso 1 1 calc R . .
C58 C 0.11082(12) -0.1727(3) 0.63431(11) 0.0317(6) Uani 1 1 d . . .
H58A H 0.1272 -0.1925 0.6738 0.038 Uiso 1 1 calc R . .
H58B H 0.0751 -0.2316 0.6145 0.038 Uiso 1 1 calc R . .
N1 N 0.02677(8) 0.8480(2) 0.25943(7) 0.0184(5) Uani 1 1 d . . .
N2 N 0.02751(9) 0.4109(2) 0.75895(8) 0.0187(5) Uani 1 1 d . . .
N3 N 0.22097(9) 0.9521(2) 0.04928(8) 0.0223(5) Uani 1 1 d . . .
N4 N 0.21731(10) 1.1790(3) 0.05800(10) 0.0274(5) Uani 1 1 d . . .
N5 N 0.13991(13) 1.2034(4) 0.11793(13) 0.0576(8) Uani 1 1 d . . .
H5A H 0.1749 1.1823 0.1481 0.069 Uiso 1 1 calc R . .
H5B H 0.1244 1.1234 0.0983 0.069 Uiso 1 1 calc R . .
N6 N 0.22189(9) 0.2977(3) 0.54632(8) 0.0243(5) Uani 1 1 d . . .
N7 N 0.21470(10) 0.0702(3) 0.54921(9) 0.0272(5) Uani 1 1 d . . .
N8 N 0.12371(12) 0.0291(3) 0.58605(13) 0.0518(8) Uani 1 1 d . . .
H8A H 0.0994 0.0090 0.5501 0.062 Uiso 1 1 calc R . .
H8B H 0.1321 0.1226 0.5895 0.062 Uiso 1 1 calc R . .
O1 O 0.14967(7) 0.7623(2) 0.09979(6) 0.0215(4) Uani 1 1 d . . .
O2 O 0.22275(7) 0.8820(2) 0.16737(7) 0.0255(4) Uani 1 1 d . . .
O3 O -0.21765(7) 1.1588(2) 0.11015(7) 0.0238(4) Uani 1 1 d . . .
O4 O -0.24527(7) 1.0523(2) 0.16804(7) 0.0252(4) Uani 1 1 d . . .
O5 O 0.10606(9) 0.7074(3) 0.51041(7) 0.0367(5) Uani 1 1 d . . .
O6 O 0.16951(7) 0.5690(2) 0.49547(7) 0.0259(4) Uani 1 1 d . . .
O7 O 0.22034(7) 0.3468(2) 0.66468(7) 0.0256(4) Uani 1 1 d . . .
O8 O 0.15380(7) 0.4833(2) 0.60202(6) 0.0226(4) Uani 1 1 d . . .
O9 O -0.23861(7) 0.1781(2) 0.67542(7) 0.0270(4) Uani 1 1 d . . .
O10 O -0.21590(7) 0.0891(2) 0.61091(6) 0.0214(4) Uani 1 1 d . . .
O11 O 0.1443(2) 0.5206(6) 1.0151(2) 0.0551(13) Uiso 0.50 1 d P A 1
O11' O 0.09119(14) 0.5728(4) 1.00390(13) 0.0200(7) Uiso 0.50 1 d P A 2
O12 O 0.16811(9) 0.6853(3) 0.99295(8) 0.0545(8) Uani 1 1 d . . .
O13 O 0.25498(10) 0.0811(3) 0.72927(9) 0.0431(5) Uiso 1 1 d . . .
O14 O 0.73335(12) 0.1611(3) 0.76790(11) 0.0583(7) Uiso 1 1 d . . .
O15 O 0.0000 0.8331(4) 0.5000 0.0463(8) Uiso 1 2 d S . .
O16 O 0.0234(2) 0.4673(6) 0.0192(2) 0.0631(15) Uiso 0.50 1 d P . .
O17 O 0.0000 0.1946(7) 1.0000 0.090(3) Uiso 0.50 2 d SPDU . 1
C59 C -0.0069(7) 0.0663(9) 1.0059(8) 0.115(7) Uiso 0.25 1 d PDU . 1
C60 C 0.0231(4) -0.0395(9) 0.9833(5) 0.042(3) Uiso 0.25 1 d PDU . 1
C61 C 0.0607(8) -0.150(2) 0.9740(10) 0.123(9) Uiso 0.25 1 d PDU B 1
O17' O 0.0285(5) 0.1817(8) 0.9813(5) 0.206(6) Uiso 0.50 1 d PDU C 2
C59' C 0.0354(5) 0.0521(9) 0.9789(5) 0.137(5) Uiso 0.50 1 d PDU C 2
C60' C 0.0000 -0.0413(6) 1.0000 0.0688(16) Uiso 1 2 d SDU . 2
C61' C 0.0239(4) -0.1819(8) 0.9915(3) 0.061(2) Uiso 0.50 1 d PDU . 2
O18 O 0.0331(4) 0.1381(7) 0.4311(3) 0.111(3) Uiso 0.50 1 d PDU D 1
C62 C 0.0342(4) 0.2624(8) 0.4431(3) 0.074(3) Uiso 0.50 1 d PDU D 1
O18' O 0.0000 0.0749(9) 0.5000 0.288(9) Uiso 0.50 2 d SPDU . 2
C62' C 0.0381(6) 0.1719(11) 0.5132(12) 0.219(11) Uiso 0.25 1 d PDU . 2
C63 C 0.0182(4) 0.3141(6) 0.4863(3) 0.118(3) Uiso 0.75 1 d PDU . .
C64 C 0.0268(4) 0.4719(8) 0.4910(3) 0.103(3) Uiso 0.75 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
O3 Zn1 O1 116.86(7) 3_545 .
O3 Zn1 O12 109.64(9) 3_545 1_554
O1 Zn1 O12 110.13(8) . 1_554
O3 Zn1 N3 112.11(8) 3_545 .
O1 Zn1 N3 109.61(9) . .
O12 Zn1 N3 96.63(11) 1_554 .
O10 Zn2 O8 115.83(7) 3 .
O10 Zn2 O6 109.03(8) 3 .
O8 Zn2 O6 109.87(7) . .
O10 Zn2 N6 113.35(8) 3 .
O8 Zn2 N6 110.59(10) . .
O6 Zn2 N6 96.41(9) . .
O2 C1 O1 123.5(2) . .
O2 C1 C2 121.0(2) . .
O1 C1 C2 115.4(2) . .
C3 C2 C7 119.5(2) . .
C3 C2 C1 122.1(2) . .
C7 C2 C1 118.4(2) . .
C2 C3 C4 122.3(2) . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
C3 C4 C5 118.3(2) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C6 C5 C4 119.1(2) . .
C6 C5 N1 120.55(19) . .
C4 C5 N1 120.4(2) . .
C7 C6 C5 121.7(2) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C2 119.1(2) . .
C6 C7 H7 120.5 . .
C2 C7 H7 120.5 . .
C13 C8 C9 118.9(2) . .
C13 C8 N1 121.9(2) . .
C9 C8 N1 119.2(2) . .
C10 C9 C8 120.2(2) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.7(2) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 118.4(2) . .
C12 C11 C14 120.3(2) . .
C10 C11 C14 121.2(2) . .
C13 C12 C11 120.5(2) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 121.2(2) . .
C12 C13 H13 119.4 . .
C8 C13 H13 119.4 . .
O4 C14 O3 125.4(2) . .
O4 C14 C11 118.6(2) . .
O3 C14 C11 116.0(2) . .
C20 C15 C16 119.9(2) . .
C20 C15 N1 120.9(2) . .
C16 C15 N1 119.2(2) . .
C17 C16 C15 120.6(2) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 121.0(2) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C19 117.8(2) . .
C17 C18 C21 122.6(2) . .
C19 C18 C21 119.6(2) . .
C18 C19 C20 121.1(2) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C15 C20 C19 119.5(2) . .
C15 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
O5 C21 O6 125.1(2) . .
O5 C21 C18 117.5(2) . .
O6 C21 C18 117.4(2) . .
O7 C22 O8 123.8(2) . .
O7 C22 C23 119.9(2) . .
O8 C22 C23 116.3(2) . .
C28 C23 C24 119.1(2) . .
C28 C23 C22 119.8(2) . .
C24 C23 C22 120.9(2) . .
C25 C24 C23 119.2(2) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C26 C25 C24 120.6(2) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C27 C26 C25 120.7(2) . .
C27 C26 N2 119.6(2) . .
C25 C26 N2 119.7(2) . .
C26 C27 C28 119.4(2) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C23 C28 C27 120.8(2) . .
C23 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C34 C29 N2 121.2(2) . .
C34 C29 C30 118.6(2) . .
N2 C29 C30 120.2(2) . .
C31 C30 C29 119.4(2) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C32 C31 C30 121.7(2) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C31 C32 C33 118.4(2) . .
C31 C32 C35 119.3(2) . .
C33 C32 C35 122.4(2) . .
C34 C33 C32 120.9(2) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C29 C34 C33 121.0(2) . .
C29 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
O9 C35 O10 124.9(2) . .
O9 C35 C32 119.0(2) . .
O10 C35 C32 116.1(2) . .
N2 C36 C37 119.6(2) . .
N2 C36 C41 121.7(2) . .
C37 C36 C41 118.6(2) . .
C38 C37 C36 119.8(3) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C39 C38 C37 120.5(3) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 119.8(2) . .
C38 C39 C42 120.5(3) . .
C40 C39 C42 119.7(3) . .
C41 C40 C39 121.3(3) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C36 120.0(3) . .
C40 C41 H41 120.0 . .
C36 C41 H41 120.0 . .
O11 C42 O12 103.6(4) . .
O11 C42 O11' 59.9(3) . .
O12 C42 O11' 125.7(3) . .
O11 C42 C39 120.8(4) . .
O12 C42 C39 118.8(3) . .
O11' C42 C39 112.8(3) . .
C44 C43 N3 109.8(3) . .
C44 C43 H43 125.1 . .
N3 C43 H43 125.1 . .
N4 C44 C43 105.8(3) . .
N4 C44 H44 127.1 . .
C43 C44 H44 127.1 . .
N3 C45 N4 110.7(2) . .
N3 C45 H45 124.7 . .
N4 C45 H45 124.7 . .
N4 C46 C47 108.5(2) . .
N4 C46 H46A 110.0 . .
C47 C46 H46A 110.0 . .
N4 C46 H46B 110.0 . .
C47 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C48 C47 N5 104.6(2) . .
C48 C47 C46 109.4(2) . .
N5 C47 C46 115.2(2) . .
C48 C47 H47 109.1 . .
N5 C47 H47 109.1 . .
C46 C47 H47 109.1 . .
C50 C48 C47 107.8(2) . .
C50 C48 H48A 110.2 . .
C47 C48 H48A 110.2 . .
C50 C48 H48B 110.2 . .
C47 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C50 C49 N5 103.4(3) . .
C50 C49 H49A 111.1 . .
N5 C49 H49A 111.1 . .
C50 C49 H49B 111.1 . .
N5 C49 H49B 111.1 . .
H49A C49 H49B 109.0 . .
C49 C50 C48 106.1(3) . .
C49 C50 H50A 110.5 . .
C48 C50 H50A 110.5 . .
C49 C50 H50B 110.5 . .
C48 C50 H50B 110.5 . .
H50A C50 H50B 108.7 . .
C52 C51 N6 109.7(3) . .
C52 C51 H51 125.2 . .
N6 C51 H51 125.2 . .
C51 C52 N7 107.4(3) . .
C51 C52 H52 126.3 . .
N7 C52 H52 126.3 . .
N6 C53 N7 111.2(2) . .
N6 C53 H53 124.4 . .
N7 C53 H53 124.4 . .
N7 C54 C55 110.5(3) . .
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 . .
C56 C55 N8 101.7(2) . .
C56 C55 C54 111.0(2) . .
N8 C55 C54 115.7(2) . .
C56 C55 H55 109.4 . .
N8 C55 H55 109.4 . .
C54 C55 H55 109.4 . .
C55 C56 C58 106.9(2) . .
C55 C56 H56A 110.3 . .
C58 C56 H56A 110.3 . .
C55 C56 H56B 110.3 . .
C58 C56 H56B 110.3 . .
H56A C56 H56B 108.6 . .
N8 C57 C58 105.2(3) . .
N8 C57 H57A 110.7 . .
C58 C57 H57A 110.7 . .
N8 C57 H57B 110.7 . .
C58 C57 H57B 110.7 . .
H57A C57 H57B 108.8 . .
C56 C58 C57 104.0(2) . .
C56 C58 H58A 111.0 . .
C57 C58 H58A 111.0 . .
C56 C58 H58B 111.0 . .
C57 C58 H58B 111.0 . .
H58A C58 H58B 109.0 . .
C5 N1 C8 119.88(18) . .
C5 N1 C15 118.91(18) . .
C8 N1 C15 121.1(2) . .
C36 N2 C29 123.4(2) . .
C36 N2 C26 118.59(19) . .
C29 N2 C26 117.7(2) . .
C45 N3 C43 105.7(2) . .
C45 N3 Zn1 121.41(18) . .
C43 N3 Zn1 127.98(19) . .
C45 N4 C44 108.1(2) . .
C45 N4 C46 123.5(2) . .
C44 N4 C46 126.9(3) . .
C47 N5 C49 103.6(3) . .
C47 N5 H5A 111.0 . .
C49 N5 H5A 111.0 . .
C47 N5 H5B 111.0 . .
C49 N5 H5B 111.0 . .
H5A N5 H5B 109.0 . .
C53 N6 C51 105.2(2) . .
C53 N6 Zn2 122.94(19) . .
C51 N6 Zn2 125.82(19) . .
C53 N7 C52 106.4(3) . .
C53 N7 C54 125.9(2) . .
C52 N7 C54 127.1(3) . .
C55 N8 C57 102.3(3) . .
C55 N8 H8A 111.3 . .
C57 N8 H8A 111.3 . .
C55 N8 H8B 111.3 . .
C57 N8 H8B 111.3 . .
H8A N8 H8B 109.2 . .
C1 O1 Zn1 111.07(15) . .
C14 O3 Zn1 123.86(16) . 3_455
C21 O6 Zn2 124.31(17) . .
C22 O8 Zn2 113.63(16) . .
C35 O10 Zn2 125.04(16) . 3_445
C42 O12 Zn1 122.7(2) . 1_556
C59 O17 C59 25.9(13) 2_557 .
C59 C59 C60 120.2(11) 2_557 2_557
C59 C59 O17 77.0(6) 2_557 .
C60 C59 O17 162.6(15) 2_557 .
C59 C59 C60 41.2(6) 2_557 .
C60 C59 C60 79.1(12) 2_557 .
O17 C59 C60 118.2(10) . .
C59 C60 C61 162.9(15) 2_557 .
C59 C60 C59 18.5(11) 2_557 .
C61 C60 C59 167.7(14) . .
C59 C60 C60 59.7(10) 2_557 2_557
C61 C60 C60 133.1(12) . 2_557
C59 C60 C60 41.2(6) . 2_557
O17' C59' C60' 116.3(9) . .
C61' C60' C61' 56.6(7) . 2_557
C61' C60' C59' 97.7(5) . .
C61' C60' C59' 153.5(6) 2_557 .
C61' C60' C59' 153.5(6) . 2_557
C61' C60' C59' 97.7(5) 2_557 2_557
C59' C60' C59' 108.5(9) . 2_557
C61' C61' C60' 61.7(3) 2_557 .
O18 C62 C63 123.5(8) . .
C62' O18' C62' 84.8(15) . 2_556
O18' C62' C63 118.8(10) . .
O18' C62' C62' 47.6(8) . 2_556
C63 C62' C62' 74.6(7) . 2_556
O18' C62' C63 94.0(12) . 2_556
C63 C62' C63 45.6(7) . 2_556
C62' C62' C63 48.6(7) 2_556 2_556
C63 C63 C62 152.0(8) 2_556 .
C63 C63 C62' 83.7(12) 2_556 .
C62 C63 C62' 86.5(14) . .
C63 C63 C64 93.0(5) 2_556 .
C62 C63 C64 108.8(7) . .
C62' C63 C64 147.5(10) . .
C63 C63 C62' 50.7(7) 2_556 2_556
C62 C63 C62' 102.4(9) . 2_556
C62' C63 C62' 56.8(8) . 2_556
C64 C63 C62' 139.8(7) . 2_556
C63 C64 C64 85.6(5) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9546(17) 3_545
Zn1 O1 1.9682(18) .
Zn1 O12 1.985(2) 1_554
Zn1 N3 2.013(2) .
Zn2 O10 1.9455(16) 3
Zn2 O8 1.9581(18) .
Zn2 O6 1.9731(17) .
Zn2 N6 2.018(3) .
C1 O2 1.250(3) .
C1 O1 1.309(3) .
C1 C2 1.504(3) .
C2 C3 1.360(3) .
C2 C7 1.417(3) .
C3 C4 1.395(3) .
C3 H3 0.9500 .
C4 C5 1.409(3) .
C4 H4 0.9500 .
C5 C6 1.401(3) .
C5 N1 1.412(3) .
C6 C7 1.365(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.391(3) .
C8 C9 1.404(3) .
C8 N1 1.421(3) .
C9 C10 1.374(3) .
C9 H9 0.9500 .
C10 C11 1.405(3) .
C10 H10 0.9500 .
C11 C12 1.403(3) .
C11 C14 1.499(3) .
C12 C13 1.365(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O4 1.247(3) .
C14 O3 1.271(3) .
C15 C20 1.384(3) .
C15 C16 1.394(3) .
C15 N1 1.425(3) .
C16 C17 1.390(3) .
C16 H16 0.9500 .
C17 C18 1.400(3) .
C17 H17 0.9500 .
C18 C19 1.410(3) .
C18 C21 1.483(3) .
C19 C20 1.412(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 O5 1.257(3) .
C21 O6 1.268(3) .
C22 O7 1.236(3) .
C22 O8 1.273(3) .
C22 C23 1.493(3) .
C23 C28 1.389(3) .
C23 C24 1.411(3) .
C24 C25 1.387(3) .
C24 H24 0.9500 .
C25 C26 1.387(3) .
C25 H25 0.9500 .
C26 C27 1.369(3) .
C26 N2 1.439(3) .
C27 C28 1.398(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.390(4) .
C29 N2 1.400(3) .
C29 C30 1.416(3) .
C30 C31 1.406(3) .
C30 H30 0.9500 .
C31 C32 1.380(4) .
C31 H31 0.9500 .
C32 C33 1.400(4) .
C32 C35 1.483(3) .
C33 C34 1.392(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 O9 1.246(3) .
C35 O10 1.290(3) .
C36 N2 1.393(3) .
C36 C37 1.400(4) .
C36 C41 1.408(3) .
C37 C38 1.394(4) .
C37 H37 0.9500 .
C38 C39 1.373(4) .
C38 H38 0.9500 .
C39 C40 1.373(4) .
C39 C42 1.506(3) .
C40 C41 1.367(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 O11 1.196(6) .
C42 O12 1.202(5) .
C42 O11' 1.418(5) .
C43 C44 1.367(5) .
C43 N3 1.377(3) .
C43 H43 0.9500 .
C44 N4 1.366(4) .
C44 H44 0.9500 .
C45 N3 1.330(3) .
C45 N4 1.350(4) .
C45 H45 0.9500 .
C46 N4 1.471(4) .
C46 C47 1.532(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.512(3) .
C47 N5 1.515(4) .
C47 H47 1.0000 .
C48 C50 1.506(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.487(5) .
C49 N5 1.538(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.323(5) .
C51 N6 1.389(3) .
C51 H51 0.9500 .
C52 N7 1.373(4) .
C52 H52 0.9500 .
C53 N6 1.318(4) .
C53 N7 1.351(4) .
C53 H53 0.9500 .
C54 N7 1.440(4) .
C54 C55 1.544(4) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.509(4) .
C55 N8 1.509(4) .
C55 H55 1.0000 .
C56 C58 1.512(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 N8 1.528(4) .
C57 C58 1.555(5) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
N5 H5A 0.9200 .
N5 H5B 0.9200 .
N8 H8A 0.9200 .
N8 H8B 0.9200 .
O3 Zn1 1.9546(17) 3_455
O10 Zn2 1.9455(16) 3_445
O12 Zn1 1.985(2) 1_556
O16 O16 1.174(10) 2
O17 C59 1.268(9) 2_557
O17 C59 1.268(9) .
C59 C59 0.57(3) 2_557
C59 C60 1.180(14) 2_557
C59 C60 1.547(10) .
C60 C59 1.180(14) 2_557
C60 C61 1.513(10) .
C60 C60 1.76(2) 2_557
O17' C59' 1.265(9) .
C59' C60' 1.540(9) .
C60' C61' 1.537(7) .
C60' C61' 1.537(7) 2_557
C60' C59' 1.540(9) 2_557
C61' C61' 1.456(17) 2_557
O18 C62 1.239(7) .
C62 C63 1.491(8) .
O18' C62' 1.265(9) .
O18' C62' 1.265(9) 2_556
C62' C63 1.530(9) .
C62' C62' 1.71(3) 2_556
C62' C63 1.97(2) 2_556
C63 C63 1.412(15) 2_556
C63 C64 1.532(8) .
C63 C62' 1.97(2) 2_556
C64 C64 1.614(18) 2_556
