#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:40:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224827 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/80/7058093.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_7058093
loop_
_publ_author_name
'Ahmed, Faruk'
'Ghosh, Sourav Ranjan'
'Halder, Soumi'
'Guin, Surajit'
'Alam, Seikh Mafiz'
'Ray, Partha Pratim'
'Jana, Atish Dipankar'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Metal--ligand ring aromaticity in a 2D coordination polymer used as a
 photosensitive electronic device
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2710
_journal_paper_doi               10.1039/C8NJ05526B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C52 H44 N4 O10 Zn2'
_chemical_formula_weight         1015.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.9020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4470(5)
_cell_length_b                   19.7664(7)
_cell_length_c                   18.1854(6)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.58
_cell_volume                     4573.0(3)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72122
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.368
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       rectengular
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.360
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0167(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1170P)²+8.2265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9360
_reflns_number_total             11360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj05526b2.cif
_cod_data_source_block           231N_a
_cod_depositor_comments          'Adding full bibliography for 7058093.cif.'
_cod_database_code               7058093
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn2 Zn 0.63366(3) 0.72998(2) 0.64733(2) 0.03057(13) Uani 1 1 d . .
Zn1 Zn 0.18943(3) 0.52181(2) 0.19706(2) 0.02970(13) Uani 1 1 d . .
O9 O -0.16967(17) 0.58102(10) -0.17825(11) 0.0347(5) Uani 1 1 d . .
O3 O 0.09156(17) 0.55729(9) 0.09452(12) 0.0344(5) Uani 1 1 d . .
O4 O 0.12664(19) 0.66420(10) 0.12579(12) 0.0404(6) Uani 1 1 d . .
O6 O 0.53450(18) 0.70065(11) 0.54067(12) 0.0361(5) Uani 1 1 d . .
O1 O 0.29674(19) 0.50338(12) 0.30825(12) 0.0400(5) Uani 1 1 d . .
O7 O 0.6626(3) 0.63347(12) 0.69487(15) 0.0506(7) Uani 1 1 d . .
H8 H 0.6326 0.6055 0.6619 0.076 Uiso 1 1 calc R U
O8 O 0.7301(2) 0.76069(12) 0.75644(14) 0.0563(8) Uani 1 1 d . .
H8A H 0.7591 0.7287 0.7950 0.068 Uiso 1 1 calc R U
H8B H 0.7443 0.8064 0.7667 0.068 Uiso 1 1 calc R U
O5 O 0.5447(3) 0.58925(12) 0.55521(15) 0.0603(9) Uani 1 1 d . .
O10 O -0.1508(3) 0.68434(12) -0.13176(17) 0.0687(10) Uani 1 1 d . .
O2 O 0.2797(3) 0.61062(13) 0.28419(15) 0.0635(9) Uani 1 1 d . .
C7 C -0.0482(2) 0.59922(13) -0.05228(15) 0.0241(5) Uani 1 1 d . .
H7 H -0.0310 0.5535 -0.0469 0.029 Uiso 1 1 calc R U
C6 C -0.0014(2) 0.64111(13) 0.00480(15) 0.0263(5) Uani 1 1 d . .
H6 H -0.0188 0.6867 -0.0022 0.032 Uiso 1 1 calc R U
N4 N 0.7662(2) 0.72518(16) 0.60244(18) 0.0453(7) Uani 1 1 d . .
C5 C 0.07811(19) 0.62011(12) 0.08024(13) 0.0210(5) Uani 1 1 d . .
C2 C 0.4010(2) 0.57457(14) 0.40620(15) 0.0303(6) Uani 1 1 d . .
H2 H 0.4291 0.5364 0.4354 0.036 Uiso 1 1 calc R U
C3 C 0.4343(2) 0.63353(14) 0.43716(15) 0.0274(5) Uani 1 1 d . .
H3 H 0.4094 0.6724 0.4083 0.033 Uiso 1 1 calc R U
N2 N 0.3271(2) 0.52452(15) 0.15867(17) 0.0425(6) Uani 1 1 d . .
C8 C -0.1286(2) 0.62349(13) -0.12571(15) 0.0269(5) Uani 1 1 d . .
C4 C 0.5109(2) 0.64044(14) 0.51725(15) 0.0283(5) Uani 1 1 d . .
N3 N 0.4965(3) 0.73703(16) 0.68761(19) 0.0466(7) Uani 1 1 d . .
N1 N 0.0657(2) 0.52378(17) 0.25150(18) 0.0469(7) Uani 1 1 d . .
C1 C 0.3219(3) 0.56335(15) 0.32824(16) 0.0348(7) Uani 1 1 d . .
C44 C 0.9335(3) 0.7188(3) 0.5418(3) 0.0592(10) Uani 1 1 d . .
C11 C -0.0912(4) 0.5192(2) 0.3232(3) 0.0573(10) Uani 1 1 d . .
C42 C 0.7537(4) 0.7423(3) 0.5300(3) 0.0663(12) Uani 1 1 d . .
H42 H 0.6872 0.7557 0.4986 0.080 Uiso 1 1 calc R U
C20 C 0.3817(4) 0.4697(2) 0.1580(3) 0.0602(11) Uani 1 1 d . .
H20 H 0.3573 0.4292 0.1716 0.072 Uiso 1 1 calc R U
C47 C 1.0222(4) 0.7164(3) 0.5099(3) 0.0690(12) Uani 1 1 d . .
C14 C -0.1745(4) 0.5184(3) 0.3608(3) 0.0637(12) Uani 1 1 d . .
C36 C 0.2333(4) 0.7431(3) 0.7717(3) 0.0620(11) Uani 1 1 d . .
C33 C 0.3234(4) 0.7408(2) 0.7419(3) 0.0556(10) Uani 1 1 d . .
C24 C 0.3670(4) 0.5828(3) 0.1433(3) 0.0677(12) Uani 1 1 d . .
H24 H 0.3328 0.6230 0.1466 0.081 Uiso 1 1 calc R U
C22 C 0.5122(3) 0.5263(3) 0.1185(2) 0.0565(10) Uani 1 1 d . .
C46 C 0.8610(4) 0.7052(4) 0.6451(3) 0.0783(16) Uani 1 1 d . .
H46 H 0.8718 0.6927 0.6964 0.094 Uiso 1 1 calc R U
C45 C 0.9452(4) 0.7021(4) 0.6170(3) 0.0873(18) Uani 1 1 d . .
H45 H 1.0107 0.6884 0.6498 0.105 Uiso 1 1 calc R U
C25 C 0.6086(4) 0.5255(3) 0.0939(3) 0.0682(14) Uani 1 1 d . .
C23 C 0.4575(4) 0.5855(3) 0.1227(4) 0.0793(15) Uani 1 1 d . .
H23 H 0.4819 0.6270 0.1116 0.095 Uiso 1 1 calc R U
C21 C 0.4725(4) 0.4677(3) 0.1388(3) 0.0709(14) Uani 1 1 d . .
H21 H 0.5070 0.4268 0.1395 0.085 Uiso 1 1 calc R U
C43 C 0.8340(4) 0.7413(3) 0.4980(3) 0.0731(14) Uani 1 1 d . .
H43 H 0.8214 0.7556 0.4471 0.088 Uiso 1 1 calc R U
C37 C 0.1957(5) 0.6846(3) 0.7943(4) 0.0789(15) Uani 1 1 d . .
H37 H 0.2268 0.6433 0.7904 0.095 Uiso 1 1 calc R U
C17 C -0.3310(6) 0.5180(4) 0.4304(4) 0.094(2) Uani 1 1 d . .
H17 H -0.3816 0.5149 0.4549 0.113 Uiso 1 1 calc R U
C52 C 1.0989(5) 0.6704(5) 0.5324(5) 0.120(3) Uani 1 1 d . .
H52 H 1.0970 0.6379 0.5690 0.145 Uiso 1 1 calc R U
C39 C 0.0660(5) 0.7455(4) 0.8319(4) 0.0832(16) Uani 1 1 d . .
H39 H 0.0116 0.7460 0.8531 0.100 Uiso 1 1 calc R U
C38 C 0.1119(5) 0.6868(4) 0.8228(4) 0.0909(18) Uani 1 1 d . .
H38 H 0.0864 0.6465 0.8361 0.109 Uiso 1 1 calc R U
C35 C 0.4785(6) 0.7902(3) 0.7237(5) 0.106(2) Uani 1 1 d . .
H35 H 0.5248 0.8265 0.7320 0.127 Uiso 1 1 calc R U
C26 C 0.6485(4) 0.4650(4) 0.0763(4) 0.0816(16) Uani 1 1 d . .
H26 H 0.6171 0.4243 0.0824 0.098 Uiso 1 1 calc R U
C15 C -0.2749(5) 0.4978(4) 0.3219(4) 0.102(2) Uani 1 1 d . .
H15 H -0.2918 0.4839 0.2705 0.122 Uiso 1 1 calc R U
C28 C 0.7811(5) 0.5225(5) 0.0405(4) 0.105(3) Uani 1 1 d . .
H28 H 0.8402 0.5215 0.0245 0.126 Uiso 1 1 calc R U
C30 C 0.6535(6) 0.5840(4) 0.0799(5) 0.106(2) Uani 1 1 d . .
H30 H 0.6259 0.6256 0.0874 0.128 Uiso 1 1 calc R U
C41 C 0.1857(5) 0.8042(3) 0.7801(4) 0.0873(17) Uani 1 1 d . .
H41 H 0.2107 0.8445 0.7663 0.105 Uiso 1 1 calc R U
C32 C 0.3471(6) 0.6862(4) 0.7056(5) 0.108(3) Uani 1 1 d . .
H32 H 0.3050 0.6478 0.6983 0.130 Uiso 1 1 calc R U
C29 C 0.7417(6) 0.5813(5) 0.0541(5) 0.111(3) Uani 1 1 d . .
H29 H 0.7731 0.6215 0.0465 0.134 Uiso 1 1 calc R U
C27 C 0.7343(5) 0.4644(5) 0.0500(4) 0.098(2) Uani 1 1 d . .
H27 H 0.7600 0.4234 0.0388 0.117 Uiso 1 1 calc R U
C50 C 1.1891(6) 0.7145(5) 0.4503(5) 0.114(3) Uani 1 1 d . .
H50 H 1.2462 0.7143 0.4320 0.136 Uiso 1 1 calc R U
C31 C 0.4331(5) 0.6864(4) 0.6790(5) 0.103(2) Uani 1 1 d . .
H31 H 0.4456 0.6481 0.6536 0.124 Uiso 1 1 calc R U
C40 C 0.1022(6) 0.8058(4) 0.8086(4) 0.095(2) Uani 1 1 d . .
H40 H 0.0700 0.8467 0.8123 0.114 Uiso 1 1 calc R U
C19 C -0.1559(6) 0.5441(6) 0.4337(4) 0.131(3) Uani 1 1 d . .
H19 H -0.0901 0.5619 0.4606 0.157 Uiso 1 1 calc R U
C34 C 0.3930(7) 0.7950(4) 0.7503(6) 0.122(3) Uani 1 1 d . .
H34 H 0.3818 0.8346 0.7740 0.146 Uiso 1 1 calc R U
C9 C -0.0262(5) 0.5093(6) 0.2180(4) 0.144(4) Uani 1 1 d . .
H9 H -0.0439 0.4982 0.1657 0.173 Uiso 1 1 calc R U
C48 C 1.0285(7) 0.7621(4) 0.4539(5) 0.112(3) Uani 1 1 d . .
H48 H 0.9760 0.7944 0.4360 0.134 Uiso 1 1 calc R U
C16 C -0.3515(6) 0.4973(5) 0.3570(5) 0.111(2) Uani 1 1 d . .
H16 H -0.4187 0.4822 0.3292 0.133 Uiso 1 1 calc R U
C10 C -0.1065(6) 0.5076(6) 0.2498(5) 0.142(4) Uani 1 1 d . .
H10 H -0.1743 0.4977 0.2175 0.171 Uiso 1 1 calc R U
C51 C 1.1826(7) 0.6703(6) 0.5018(6) 0.141(4) Uani 1 1 d . .
H51 H 1.2349 0.6376 0.5187 0.169 Uiso 1 1 calc R U
C18 C -0.2343(7) 0.5439(6) 0.4681(5) 0.132(3) Uani 1 1 d . .
H18 H -0.2203 0.5617 0.5178 0.159 Uiso 1 1 calc R U
C49 C 1.1111(9) 0.7609(5) 0.4239(7) 0.146(4) Uani 1 1 d . .
H49 H 1.1130 0.7918 0.3858 0.176 Uiso 1 1 calc R U
C12 C 0.0086(7) 0.5325(9) 0.3614(5) 0.232(9) Uani 1 1 d . .
H12 H 0.0284 0.5420 0.4143 0.278 Uiso 1 1 calc R U
C13 C 0.0835(6) 0.5327(9) 0.3253(5) 0.236(9) Uani 1 1 d . .
H13 H 0.1528 0.5398 0.3562 0.284 Uiso 1 1 calc R U
H7B H 0.712(3) 0.6201(19) 0.726(2) 0.027(9) Uiso 1 1 d . .
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
O6 Zn2 O7 96.37(9) . .
O6 Zn2 O8 178.19(12) . .
O7 Zn2 O8 84.03(9) . .
O6 Zn2 O4 97.33(8) . 4_676
O7 Zn2 O4 166.27(9) . 4_676
O8 Zn2 O4 82.25(9) . 4_676
O6 Zn2 N4 89.63(11) . .
O7 Zn2 N4 92.86(13) . .
O8 Zn2 N4 92.12(13) . .
O4 Zn2 N4 88.10(11) 4_676 .
O6 Zn2 N3 88.54(11) . .
O7 Zn2 N3 89.08(13) . .
O8 Zn2 N3 89.70(13) . .
O4 Zn2 N3 90.40(11) 4_676 .
N4 Zn2 N3 177.47(11) . .
O3 Zn1 O9 100.24(8) . 3_565
O3 Zn1 O1 169.75(9) . .
O9 Zn1 O1 90.00(8) 3_565 .
O3 Zn1 N2 93.58(10) . .
O9 Zn1 N2 92.76(11) 3_565 .
O1 Zn1 N2 85.57(11) . .
O3 Zn1 N1 92.73(11) . .
O9 Zn1 N1 90.94(11) 3_565 .
O1 Zn1 N1 87.34(11) . .
N2 Zn1 N1 172.00(12) . .
O3 Zn1 O2 113.01(8) . .
O9 Zn1 O2 146.70(8) 3_565 .
O1 Zn1 O2 56.74(9) . .
N2 Zn1 O2 83.90(12) . .
N1 Zn1 O2 89.11(13) . .
C8 O9 Zn1 141.70(18) . 3_565
C5 O3 Zn1 122.24(16) . .
C5 O4 Zn2 143.29(18) . 4_575
C4 O6 Zn2 126.73(18) . .
C1 O1 Zn1 98.72(18) . .
Zn2 O7 H8 109.5 . .
Zn2 O7 H7B 129(3) . .
H8 O7 H7B 114.1 . .
Zn2 O8 H8A 120.0 . .
Zn2 O8 H8B 120.0 . .
H8A O8 H8B 120.0 . .
C1 O2 Zn1 84.47(19) . .
C6 C7 C8 121.6(2) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C6 C5 124.3(2) . .
C7 C6 H6 117.8 . .
C5 C6 H6 117.8 . .
C42 N4 C46 116.8(4) . .
C42 N4 Zn2 120.4(3) . .
C46 N4 Zn2 122.8(3) . .
O4 C5 O3 123.0(2) . .
O4 C5 C6 119.0(2) . .
O3 C5 C6 118.1(2) . .
C3 C2 C1 125.6(3) . .
C3 C2 H2 117.2 . .
C1 C2 H2 117.2 . .
C2 C3 C4 122.2(2) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C20 N2 C24 116.4(4) . .
C20 N2 Zn1 121.3(3) . .
C24 N2 Zn1 121.9(3) . .
O10 C8 O9 123.2(3) . .
O10 C8 C7 118.3(2) . .
O9 C8 C7 118.4(2) . .
O5 C4 O6 125.3(3) . .
O5 C4 C3 119.1(3) . .
O6 C4 C3 115.6(2) . .
C35 N3 C31 117.6(5) . .
C35 N3 Zn2 122.2(4) . .
C31 N3 Zn2 120.1(3) . .
C9 N1 C13 111.4(5) . .
C9 N1 Zn1 124.3(4) . .
C13 N1 Zn1 123.8(4) . .
O2 C1 O1 120.0(3) . .
O2 C1 C2 122.6(3) . .
O1 C1 C2 117.4(3) . .
C45 C44 C43 115.4(4) . .
C45 C44 C47 122.4(4) . .
C43 C44 C47 122.1(4) . .
C10 C11 C12 111.7(6) . .
C10 C11 C14 125.1(5) . .
C12 C11 C14 123.2(5) . .
N4 C42 C43 123.6(4) . .
N4 C42 H42 118.2 . .
C43 C42 H42 118.2 . .
N2 C20 C21 125.0(4) . .
N2 C20 H20 117.5 . .
C21 C20 H20 117.5 . .
C52 C47 C48 116.4(6) . .
C52 C47 C44 122.6(6) . .
C48 C47 C44 121.0(5) . .
C19 C14 C15 116.8(5) . .
C19 C14 C11 120.9(5) . .
C15 C14 C11 122.0(5) . .
C37 C36 C41 117.8(5) . .
C37 C36 C33 120.5(5) . .
C41 C36 C33 121.7(5) . .
C32 C33 C34 114.1(5) . .
C32 C33 C36 123.5(5) . .
C34 C33 C36 122.4(5) . .
N2 C24 C23 122.5(5) . .
N2 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C21 C22 C23 115.7(4) . .
C21 C22 C25 121.2(5) . .
C23 C22 C25 123.0(4) . .
N4 C46 C45 123.1(5) . .
N4 C46 H46 118.5 . .
C45 C46 H46 118.5 . .
C44 C45 C46 121.0(5) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C30 C25 C26 117.3(5) . .
C30 C25 C22 121.6(6) . .
C26 C25 C22 120.7(5) . .
C24 C23 C22 120.5(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C20 C21 C22 119.8(5) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C42 C43 C44 120.1(4) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C36 C37 C38 120.5(6) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C16 C17 C18 118.3(6) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C47 C52 C51 121.0(8) . .
C47 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C38 C39 C40 118.4(5) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
C39 C38 C37 122.2(7) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
N3 C35 C34 122.7(6) . .
N3 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C27 C26 C25 120.8(6) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C16 C15 C14 121.7(6) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C29 C28 C27 119.2(6) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C25 C30 C29 120.1(7) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C40 C41 C36 121.1(6) . .
C40 C41 H41 119.4 . .
C36 C41 H41 119.4 . .
C33 C32 C31 121.4(6) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C28 C29 C30 121.4(7) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C28 C27 C26 121.0(8) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C51 C50 C49 118.8(7) . .
C51 C50 H50 120.6 . .
C49 C50 H50 120.6 . .
N3 C31 C32 123.4(5) . .
N3 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C41 C40 C39 119.9(6) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C14 C19 C18 120.6(8) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C33 C34 C35 120.8(6) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
N1 C9 C10 126.8(6) . .
N1 C9 H9 116.6 . .
C10 C9 H9 116.6 . .
C47 C48 C49 121.8(8) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C17 C16 C15 121.1(7) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C11 C10 C9 122.6(6) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C50 C51 C52 122.1(8) . .
C50 C51 H51 119.0 . .
C52 C51 H51 119.0 . .
C17 C18 C19 121.0(8) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C50 C49 C48 119.8(9) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C11 C12 C13 121.9(7) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
N1 C13 C12 125.3(8) . .
N1 C13 H13 117.4 . .
C12 C13 H13 117.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O6 2.049(2) .
Zn2 O7 2.078(2) .
Zn2 O8 2.079(2) .
Zn2 O4 2.125(2) 4_676
Zn2 N4 2.190(3) .
Zn2 N3 2.198(3) .
Zn1 O3 2.0276(19) .
Zn1 O9 2.064(2) 3_565
Zn1 O1 2.101(2) .
Zn1 N2 2.180(3) .
Zn1 N1 2.195(3) .
Zn1 O2 2.412(3) .
O9 C8 1.257(3) .
O9 Zn1 2.064(2) 3_565
O3 C5 1.269(3) .
O4 C5 1.233(3) .
O4 Zn2 2.125(2) 4_575
O6 C4 1.269(3) .
O1 C1 1.254(4) .
O7 H8 0.8200 .
O7 H7B 0.76(4) .
O8 H8A 0.9300 .
O8 H8B 0.9300 .
O5 C4 1.226(4) .
O10 C8 1.236(4) .
O2 C1 1.242(4) .
C7 C6 1.318(4) .
C7 C8 1.499(3) .
C7 H7 0.9300 .
C6 C5 1.499(3) .
C6 H6 0.9300 .
N4 C42 1.317(5) .
N4 C46 1.319(5) .
C2 C3 1.309(4) .
C2 C1 1.488(4) .
C2 H2 0.9300 .
C3 C4 1.493(4) .
C3 H3 0.9300 .
N2 C20 1.311(5) .
N2 C24 1.339(5) .
N3 C35 1.304(7) .
N3 C31 1.291(7) .
N1 C9 1.222(7) .
N1 C13 1.297(9) .
C44 C45 1.365(7) .
C44 C43 1.390(7) .
C44 C47 1.486(6) .
C11 C10 1.304(8) .
C11 C12 1.322(10) .
C11 C14 1.489(6) .
C42 C43 1.382(7) .
C42 H42 0.9300 .
C20 C21 1.375(6) .
C20 H20 0.9300 .
C47 C52 1.337(9) .
C47 C48 1.383(9) .
C14 C19 1.366(9) .
C14 C15 1.368(8) .
C36 C37 1.377(8) .
C36 C41 1.400(8) .
C36 C33 1.478(6) .
C33 C32 1.357(8) .
C33 C34 1.397(9) .
C24 C23 1.385(7) .
C24 H24 0.9300 .
C22 C21 1.374(7) .
C22 C23 1.398(8) .
C22 C25 1.502(6) .
C46 C45 1.387(7) .
C46 H46 0.9300 .
C45 H45 0.9300 .
C25 C30 1.365(9) .
C25 C26 1.391(8) .
C23 H23 0.9300 .
C21 H21 0.9300 .
C43 H43 0.9300 .
C37 C38 1.386(8) .
C37 H37 0.9300 .
C17 C16 1.337(10) .
C17 C18 1.358(11) .
C17 H17 0.9300 .
C52 C51 1.409(10) .
C52 H52 0.9300 .
C39 C38 1.349(9) .
C39 C40 1.404(10) .
C39 H39 0.9300 .
C38 H38 0.9300 .
C35 C34 1.388(9) .
C35 H35 0.9300 .
C26 C27 1.386(8) .
C26 H26 0.9300 .
C15 C16 1.376(9) .
C15 H15 0.9300 .
C28 C29 1.335(11) .
C28 C27 1.347(11) .
C28 H28 0.9300 .
C30 C29 1.411(9) .
C30 H30 0.9300 .
C41 C40 1.380(8) .
C41 H41 0.9300 .
C32 C31 1.391(8) .
C32 H32 0.9300 .
C29 H29 0.9300 .
C27 H27 0.9300 .
C50 C51 1.305(12) .
C50 C49 1.359(13) .
C50 H50 0.9300 .
C31 H31 0.9300 .
C40 H40 0.9300 .
C19 C18 1.389(10) .
C19 H19 0.9300 .
C34 H34 0.9300 .
C9 C10 1.381(9) .
C9 H9 0.9300 .
C48 C49 1.387(10) .
C48 H48 0.9300 .
C16 H16 0.9300 .
C10 H10 0.9300 .
C51 H51 0.9300 .
C18 H18 0.9300 .
C49 H49 0.9300 .
C12 C13 1.370(11) .
C12 H12 0.9300 .
C13 H13 0.9300 .
