#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:31:17 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/92/7119228.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_7119228
loop_
_publ_author_name
'Xiang, Jing'
'Liu, Jia-Jia'
'Chen, Xiao-Xiang'
'Jia, Li-Hui'
'Yu, Fei'
'Wang, Bing-Wu'
'Gao, Song'
'Lau, Tai-Chu'
_publ_section_title
;
 Slow magnetic relaxation in a mononuclear 8-coordinate Fe(ii) complex.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1474
_journal_page_last               1477
_journal_paper_doi               10.1039/c6cc09801k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C53 H38 N6 O20 Zn2'
_chemical_formula_weight         1209.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13376n
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-25 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.596(8)
_cell_length_b                   15.279(3)
_cell_length_c                   23.600(5)
_cell_measurement_temperature    293(2)
_cell_volume                     13648(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1379
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60601
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         15586
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                5974
_reflns_number_total             15586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09801k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7119228.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7119228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.256031(15) 0.87902(5) 0.37174(3) 0.0528(2) Uani 1 1 d .
Zn2 Zn 0.186819(15) 0.99616(5) 0.30468(3) 0.0571(2) Uani 1 1 d .
C1 C 0.20455(15) 0.7681(4) 0.2122(2) 0.0625(16) Uani 1 1 d .
C2 C 0.22564(14) 0.6967(4) 0.2087(2) 0.0603(15) Uani 1 1 d .
H2 H 0.2463 0.6891 0.2360 0.072 Uiso 1 1 calc R
C3 C 0.21646(15) 0.6362(4) 0.1650(2) 0.0624(16) Uani 1 1 d .
C4 C 0.18606(15) 0.6485(4) 0.1246(3) 0.0742(19) Uani 1 1 d .
H4 H 0.1793 0.6078 0.0952 0.089 Uiso 1 1 calc R
C5 C 0.16590(16) 0.7203(5) 0.1277(3) 0.0735(18) Uani 1 1 d .
C6 C 0.17420(15) 0.7800(5) 0.1704(3) 0.0743(18) Uani 1 1 d .
H6 H 0.1598 0.8284 0.1717 0.089 Uiso 1 1 calc R
C7 C 0.21391(15) 0.8328(4) 0.2605(3) 0.0614(15) Uani 1 1 d .
C8 C 0.23834(17) 0.5565(4) 0.1630(3) 0.0628(16) Uani 1 1 d .
C9 C 0.13757(19) 0.7909(5) 0.0381(3) 0.080(2) Uani 1 1 d .
C10 C 0.10614(16) 0.8102(4) -0.0056(3) 0.0699(17) Uani 1 1 d .
C11 C 0.10838(19) 0.8676(5) -0.0483(3) 0.090(2) Uani 1 1 d .
H11 H 0.1297 0.8947 -0.0499 0.108 Uiso 1 1 calc R
C12 C 0.0777(2) 0.8860(5) -0.0906(3) 0.091(2) Uani 1 1 d .
H12 H 0.0791 0.9251 -0.1203 0.110 Uiso 1 1 calc R
C13 C 0.04616(18) 0.8463(5) -0.0881(3) 0.0721(18) Uani 1 1 d .
C14 C 0.01518(19) 0.8611(5) -0.1330(3) 0.082(2) Uani 1 1 d .
C15 C -0.01907(19) 0.7609(7) -0.0842(3) 0.102(3) Uani 1 1 d .
C16 C 0.01206(17) 0.7450(6) -0.0393(3) 0.089(2) Uani 1 1 d .
C17 C 0.01065(18) 0.6891(7) 0.0052(3) 0.117(3) Uani 1 1 d .
H17 H -0.0104 0.6614 0.0078 0.140 Uiso 1 1 calc R
C18 C 0.0411(2) 0.6736(7) 0.0470(3) 0.114(3) Uani 1 1 d .
H18 H 0.0398 0.6363 0.0776 0.137 Uiso 1 1 calc R
C19 C 0.07219(17) 0.7112(5) 0.0441(3) 0.082(2) Uani 1 1 d .
C20 C 0.10351(19) 0.6895(6) 0.0884(3) 0.090(2) Uani 1 1 d .
C21 C 0.07485(16) 0.7694(5) 0.0000(3) 0.0692(17) Uani 1 1 d .
C22 C 0.04397(16) 0.7878(5) -0.0427(3) 0.0719(18) Uani 1 1 d .
C23 C -0.04383(15) 0.8145(5) -0.1801(3) 0.0739(18) Uani 1 1 d .
C24 C -0.04172(16) 0.7557(5) -0.2234(3) 0.0765(19) Uani 1 1 d .
H24 H -0.0225 0.7181 -0.2202 0.092 Uiso 1 1 calc R
C25 C -0.06838(15) 0.7532(4) -0.2713(3) 0.0691(17) Uani 1 1 d .
C26 C -0.09611(15) 0.8123(5) -0.2746(3) 0.0724(18) Uani 1 1 d .
H26 H -0.1145 0.8110 -0.3066 0.087 Uiso 1 1 calc R
C27 C -0.09690(15) 0.8718(5) -0.2322(3) 0.0693(17) Uani 1 1 d .
C28 C -0.07017(16) 0.8740(5) -0.1841(3) 0.0762(19) Uani 1 1 d .
H28 H -0.0702 0.9152 -0.1551 0.091 Uiso 1 1 calc R
C29 C -0.0668(2) 0.6911(5) -0.3185(3) 0.084(2) Uani 1 1 d .
C30 C -0.1267(2) 0.9385(7) -0.2394(4) 0.098(2) Uani 1 1 d .
C31 C 0.16767(12) 0.8696(4) 0.4540(2) 0.0572(15) Uani 1 1 d .
C32 C 0.13454(14) 0.9025(4) 0.4554(3) 0.0657(17) Uani 1 1 d .
H32 H 0.1241 0.9438 0.4284 0.079 Uiso 1 1 calc R
C33 C 0.11724(13) 0.8730(5) 0.4977(3) 0.0690(18) Uani 1 1 d .
C34 C 0.13239(14) 0.8143(4) 0.5384(3) 0.0712(19) Uani 1 1 d .
H34 H 0.1203 0.7960 0.5667 0.085 Uiso 1 1 calc R
C35 C 0.16572(13) 0.7817(4) 0.5378(2) 0.0556(15) Uani 1 1 d .
C36 C 0.18301(13) 0.8113(4) 0.4951(2) 0.0579(15) Uani 1 1 d .
H36 H 0.2056 0.7908 0.4946 0.070 Uiso 1 1 calc R
C37 C 0.18668(14) 0.9014(4) 0.4086(2) 0.0587(16) Uani 1 1 d .
C38 C 0.18316(14) 0.7195(4) 0.5818(3) 0.0615(16) Uani 1 1 d .
C39 C 0.05400(16) 0.8763(5) 0.4597(3) 0.0757(19) Uani 1 1 d .
C40 C 0.01998(15) 0.9168(4) 0.4593(3) 0.0670(17) Uani 1 1 d .
C41 C -0.00882(17) 0.8897(5) 0.4202(3) 0.081(2) Uani 1 1 d .
H41 H -0.0067 0.8466 0.3933 0.098 Uiso 1 1 calc R
C42 C 0.04246(15) 1.0710(5) 0.5786(3) 0.077(2) Uani 1 1 d .
H42 H 0.0622 1.0878 0.6058 0.092 Uiso 1 1 calc R
C43 C 0.04578(14) 1.0106(4) 0.5390(3) 0.0624(17) Uani 1 1 d .
C44 C 0.08136(15) 0.9736(5) 0.5386(3) 0.0651(18) Uani 1 1 d .
C45 C 0.01651(13) 0.9812(4) 0.4990(3) 0.0589(16) Uani 1 1 d .
N1 N 0.13421(14) 0.7355(4) 0.0833(2) 0.0781(16) Uani 1 1 d .
N2 N -0.01504(13) 0.8143(4) -0.1293(2) 0.0724(15) Uani 1 1 d .
N3 N 0.08242(12) 0.9092(4) 0.4998(2) 0.0662(15) Uani 1 1 d .
O1 O 0.24125(10) 0.8207(3) 0.29768(16) 0.0632(11) Uani 1 1 d .
O2 O 0.19257(10) 0.8947(3) 0.26049(17) 0.0730(12) Uani 1 1 d .
O3 O 0.22394(10) 0.4899(3) 0.13819(19) 0.0757(12) Uani 1 1 d .
O4 O 0.27044(11) 0.5640(3) 0.1863(2) 0.0810(13) Uani 1 1 d .
O5 O -0.04005(15) 0.6538(4) -0.3221(3) 0.127(2) Uani 1 1 d .
O6 O -0.09545(14) 0.6864(4) -0.3558(2) 0.1186(19) Uani 1 1 d .
H6A H -0.0931 0.6509 -0.3809 0.178 Uiso 1 1 calc R
O7 O -0.15213(12) 0.9221(3) -0.2786(2) 0.0880(14) Uani 1 1 d .
O8 O -0.1244(2) 1.0018(6) -0.2094(4) 0.197(4) Uani 1 1 d .
O9 O 0.10388(13) 0.6392(5) 0.1270(2) 0.126(2) Uani 1 1 d .
O10 O 0.16563(14) 0.8231(4) 0.0363(2) 0.1111(18) Uani 1 1 d .
O11 O 0.01544(15) 0.9119(4) -0.1718(2) 0.121(2) Uani 1 1 d .
O12 O -0.04707(14) 0.7283(5) -0.0828(2) 0.156(3) Uani 1 1 d .
O13 O 0.21646(10) 0.8702(3) 0.40931(19) 0.0896(15) Uani 1 1 d .
O14 O 0.17253(10) 0.9573(3) 0.37370(18) 0.0760(13) Uani 1 1 d .
O15 O 0.21411(9) 0.6985(3) 0.57949(16) 0.0690(12) Uani 1 1 d .
O16 O 0.16765(12) 0.6913(4) 0.6185(2) 0.111(2) Uani 1 1 d .
O17 O 0.10763(11) 1.0003(4) 0.5692(2) 0.0979(17) Uani 1 1 d .
O18 O 0.05796(12) 0.8199(4) 0.4268(3) 0.1126(19) Uani 1 1 d .
N4 N 0.1689(4) 0.5949(12) 0.7211(5) 0.303(10) Uani 1 1 d .
H4A H 0.1797 0.6004 0.6908 0.364 Uiso 1 1 calc R
H4B H 0.1774 0.5478 0.7422 0.364 Uiso 1 1 calc R
N5 N 0.2190(6) 0.0189(11) 0.1451(7) 0.282(8) Uani 1 1 d D
C47 C 0.1721(4) 0.6830(11) 0.7598(7) 0.229(6) Uani 1 1 d U
H47A H 0.1502 0.6937 0.7719 0.344 Uiso 1 1 calc R
H47B H 0.1775 0.7317 0.7373 0.344 Uiso 1 1 calc R
H47C H 0.1906 0.6760 0.7932 0.344 Uiso 1 1 calc R
C50 C 0.1961(5) -0.0033(14) 0.0884(9) 0.276(9) Uani 1 1 d DU
C46 C 0.1281(7) 0.591(2) 0.7017(12) 0.412(16) Uani 1 1 d U
H46A H 0.1191 0.5418 0.7196 0.619 Uiso 1 1 calc R
H46B H 0.1221 0.5849 0.6604 0.619 Uiso 1 1 calc R
H46C H 0.1179 0.6439 0.7130 0.619 Uiso 1 1 calc R
O19 O 0.1027(3) 0.5906(7) 0.9486(3) 0.186(3) Uani 1 1 d .
N6 N 0.0965(4) 0.4590(14) 0.9838(10) 0.318(9) Uani 1 1 d D
C49 C 0.2011(6) 0.0920(18) 0.1650(8) 0.302(12) Uani 1 1 d D
C53 C 0.1305(6) 0.4671(17) 1.0223(10) 0.333(11) Uani 1 1 d DU
C51 C 0.0849(6) 0.5258(18) 0.9322(10) 0.260(10) Uani 1 1 d U
O20 O 0.2761(4) -0.0098(10) 0.2146(6) 0.308(5) Uani 1 1 d D
C52 C 0.0952(8) 0.3647(19) 0.9543(12) 0.412(16) Uani 1 1 d DU
C48 C 0.2553(6) -0.0428(17) 0.1808(10) 0.308(5) Uani 1 1 d DU
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC08214A 2014
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
O15 Zn1 O3 115.02(19) 7_566 4
O15 Zn1 O13 96.96(16) 7_566 .
O3 Zn1 O13 120.1(2) 4 .
O15 Zn1 O1 107.35(18) 7_566 .
O3 Zn1 O1 110.68(18) 4 .
O13 Zn1 O1 105.3(2) . .
O7 Zn2 O2 121.5(2) 5_575 .
O7 Zn2 O14 100.54(19) 5_575 .
O2 Zn2 O14 107.3(2) . .
O7 Zn2 O4 102.8(2) 5_575 4
O2 Zn2 O4 108.04(19) . 4
O14 Zn2 O4 117.2(2) . 4
C2 C1 C6 119.2(6) . .
C2 C1 C7 120.8(5) . .
C6 C1 C7 119.9(6) . .
C1 C2 C3 120.6(5) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 119.2(6) . .
C4 C3 C8 120.3(6) . .
C2 C3 C8 120.5(5) . .
C5 C4 C3 119.7(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 122.2(6) . .
C6 C5 N1 118.0(6) . .
C4 C5 N1 119.8(6) . .
C5 C6 C1 119.1(6) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
O1 C7 O2 125.2(6) . .
O1 C7 C1 118.9(6) . .
O2 C7 C1 115.9(5) . .
O3 C8 O4 126.0(6) . .
O3 C8 C3 118.6(6) . .
O4 C8 C3 115.4(6) . .
O10 C9 N1 120.0(6) . .
O10 C9 C10 121.6(7) . .
N1 C9 C10 118.4(7) . .
C11 C10 C21 123.1(6) . .
C11 C10 C9 119.4(7) . .
C21 C10 C9 117.5(6) . .
C10 C11 C12 119.2(7) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 120.4(7) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C22 119.9(6) . .
C12 C13 C14 120.8(7) . .
C22 C13 C14 119.3(7) . .
O11 C14 N2 120.8(6) . .
O11 C14 C13 121.9(8) . .
N2 C14 C13 117.3(7) . .
O12 C15 N2 120.5(7) . .
O12 C15 C16 122.1(8) . .
N2 C15 C16 117.4(7) . .
C17 C16 C22 120.1(6) . .
C17 C16 C15 120.8(7) . .
C22 C16 C15 119.1(7) . .
C16 C17 C18 119.6(7) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 121.9(7) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C21 120.6(6) . .
C18 C19 C20 119.0(7) . .
C21 C19 C20 120.4(7) . .
O9 C20 N1 120.3(7) . .
O9 C20 C19 125.0(8) . .
N1 C20 C19 114.6(7) . .
C10 C21 C19 123.5(6) . .
C10 C21 C22 117.7(6) . .
C19 C21 C22 118.7(6) . .
C16 C22 C13 121.3(6) . .
C16 C22 C21 119.0(7) . .
C13 C22 C21 119.6(6) . .
C28 C23 C24 122.7(6) . .
C28 C23 N2 119.8(6) . .
C24 C23 N2 117.4(5) . .
C25 C24 C23 119.1(6) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 118.2(6) . .
C24 C25 C29 120.4(6) . .
C26 C25 C29 121.4(6) . .
C27 C26 C25 121.5(6) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 120.2(6) . .
C26 C27 C30 119.5(6) . .
C28 C27 C30 120.2(7) . .
C23 C28 C27 118.2(6) . .
C23 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
O5 C29 O6 124.6(7) . .
O5 C29 C25 121.6(7) . .
O6 C29 C25 113.6(7) . .
O8 C30 O7 124.5(8) . .
O8 C30 C27 120.7(8) . .
O7 C30 C27 114.8(8) . .
C36 C31 C32 119.7(5) . .
C36 C31 C37 121.1(4) . .
C32 C31 C37 119.1(5) . .
C33 C32 C31 118.7(5) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C34 C33 C32 121.6(5) . .
C34 C33 N3 119.8(5) . .
C32 C33 N3 118.5(5) . .
C33 C34 C35 120.2(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 118.1(5) . .
C34 C35 C38 121.6(5) . .
C36 C35 C38 120.3(4) . .
C31 C36 C35 121.7(4) . .
C31 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
O14 C37 O13 124.1(5) . .
O14 C37 C31 119.2(4) . .
O13 C37 C31 116.7(5) . .
O16 C38 O15 123.0(5) . .
O16 C38 C35 120.5(5) . .
O15 C38 C35 116.4(5) . .
O18 C39 N3 121.3(5) . .
O18 C39 C40 122.5(7) . .
N3 C39 C40 116.2(6) . .
C41 C40 C45 120.1(5) . .
C41 C40 C39 119.4(7) . .
C45 C40 C39 120.5(6) . .
C40 C41 C42 118.7(7) . 5_576
C40 C41 H41 120.6 . .
C42 C41 H41 120.6 5_576 .
C43 C42 C41 120.9(6) . 5_576
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 5_576 .
C42 C43 C45 121.2(5) . .
C42 C43 C44 118.8(6) . .
C45 C43 C44 120.0(6) . .
O17 C44 N3 121.5(5) . .
O17 C44 C43 122.8(7) . .
N3 C44 C43 115.6(6) . .
C40 C45 C43 120.9(5) . .
C40 C45 C45 121.4(8) . 5_576
C43 C45 C45 117.7(8) . 5_576
C9 N1 C20 125.3(6) . .
C9 N1 C5 117.1(6) . .
C20 N1 C5 117.4(6) . .
C15 N2 C14 125.3(6) . .
C15 N2 C23 116.9(6) . .
C14 N2 C23 117.5(6) . .
C44 N3 C39 126.8(5) . .
C44 N3 C33 116.6(5) . .
C39 N3 C33 116.5(5) . .
C7 O1 Zn1 128.6(4) . .
C7 O2 Zn2 139.5(4) . .
C8 O3 Zn1 129.2(4) . 4_545
C8 O4 Zn2 138.5(4) . 4_545
C29 O6 H6A 109.5 . .
C30 O7 Zn2 122.0(6) . 5_575
C37 O13 Zn1 141.9(4) . .
C37 O14 Zn2 128.2(3) . .
C38 O15 Zn1 127.7(4) . 7_566
C46 N4 C47 99.3(13) . .
C46 N4 H4A 111.9 . .
C47 N4 H4A 111.9 . .
C46 N4 H4B 111.9 . .
C47 N4 H4B 111.9 . .
H4A N4 H4B 109.6 . .
C49 N5 C50 103.3(18) . .
C49 N5 C48 130.4(16) . .
C50 N5 C48 125.7(16) . .
N4 C47 H47A 109.5 . .
N4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N4 C46 H46A 109.5 . .
N4 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N4 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C53 N6 C51 121(2) . .
C53 N6 C52 107(2) . .
C51 N6 C52 105(2) . .
O19 C51 N6 103(2) . .
O20 C48 N5 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O15 1.881(4) 7_566
Zn1 O3 1.896(4) 4
Zn1 O13 1.915(4) .
Zn1 O1 1.945(4) .
Zn2 O7 1.847(4) 5_575
Zn2 O2 1.906(4) .
Zn2 O14 1.914(4) .
Zn2 O4 1.924(4) 4
C1 C2 1.374(8) .
C1 C6 1.388(7) .
C1 C7 1.499(8) .
C2 C3 1.379(7) .
C2 H2 0.9300 .
C3 C4 1.372(7) .
C3 C8 1.487(8) .
C4 C5 1.356(8) .
C4 H4 0.9300 .
C5 C6 1.350(8) .
C5 N1 1.465(7) .
C6 H6 0.9300 .
C7 O1 1.247(6) .
C7 O2 1.255(7) .
C8 O3 1.249(7) .
C8 O4 1.258(7) .
C9 O10 1.198(8) .
C9 N1 1.388(8) .
C9 C10 1.460(8) .
C10 C11 1.352(9) .
C10 C21 1.388(9) .
C11 C12 1.419(9) .
C11 H11 0.9300 .
C12 C13 1.373(9) .
C12 H12 0.9300 .
C13 C22 1.411(9) .
C13 C14 1.451(9) .
C14 O11 1.204(8) .
C14 N2 1.385(9) .
C15 O12 1.196(8) .
C15 N2 1.375(9) .
C15 C16 1.458(9) .
C16 C17 1.364(10) .
C16 C22 1.411(9) .
C17 C18 1.398(9) .
C17 H17 0.9300 .
C18 C19 1.344(9) .
C18 H18 0.9300 .
C19 C21 1.387(9) .
C19 C20 1.472(9) .
C20 O9 1.191(8) .
C20 N1 1.403(9) .
C21 C22 1.430(8) .
C23 C28 1.353(8) .
C23 C24 1.375(8) .
C23 N2 1.466(7) .
C24 C25 1.373(8) .
C24 H24 0.9300 .
C25 C26 1.391(8) .
C25 C29 1.473(9) .
C26 C27 1.356(8) .
C26 H26 0.9300 .
C27 C28 1.377(8) .
C27 C30 1.522(10) .
C28 H28 0.9300 .
C29 O5 1.197(8) .
C29 O6 1.274(8) .
C30 O8 1.192(10) .
C30 O7 1.235(9) .
C31 C36 1.364(7) .
C31 C32 1.380(6) .
C31 C37 1.494(7) .
C32 C33 1.381(7) .
C32 H32 0.9300 .
C33 C34 1.359(8) .
C33 N3 1.463(6) .
C34 C35 1.382(6) .
C34 H34 0.9300 .
C35 C36 1.388(7) .
C35 C38 1.470(7) .
C36 H36 0.9300 .
C37 O14 1.237(6) .
C37 O13 1.241(6) .
C38 O16 1.224(6) .
C38 O15 1.248(6) .
C39 O18 1.189(8) .
C39 N3 1.395(8) .
C39 C40 1.450(7) .
C40 C41 1.363(9) .
C40 C45 1.384(8) .
C41 C42 1.436(8) 5_576
C41 H41 0.9300 .
C42 C43 1.338(8) .
C42 C41 1.436(8) 5_576
C42 H42 0.9300 .
C43 C45 1.397(8) .
C43 C44 1.487(7) .
C44 O17 1.195(7) .
C44 N3 1.350(8) .
C45 C45 1.406(9) 5_576
O3 Zn1 1.896(4) 4_545
O4 Zn2 1.924(4) 4_545
O6 H6A 0.8200 .
O7 Zn2 1.847(4) 5_575
O15 Zn1 1.881(4) 7_566
N4 C46 1.55(3) .
N4 C47 1.618(19) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N5 C49 1.440(15) .
N5 C50 1.493(15) .
N5 C48 1.76(3) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
O19 C51 1.22(2) .
N6 C53 1.448(16) .
N6 C51 1.59(2) .
N6 C52 1.596(17) .
O20 C48 1.132(16) .
