#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503276.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_4503276
loop_
_publ_author_name
'Li, Shun-Li'
'Lan, Ya-Qian'
'Ma, Jian-Fang'
'Yang, Jin'
'Wei, Guo-Hua'
'Zhang, Lai-Ping'
'Su, Zhong-Min'
_publ_section_title
;
 Structures and Luminescent Properties of Seven Coordination Polymers of
 Zinc(II) and Cadmium(II) with 3,3′,4,4′-Benzophenone
 Tetracarboxylate Anion and Bis(imidazole)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              675
_journal_paper_doi               10.1021/cg7009385
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C37 H34 N8 O9 Zn2, 3(H2 O)'
_chemical_formula_sum            'C37 H40 N8 O12 Zn2'
_chemical_formula_weight         919.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9080(5)
_cell_length_b                   24.5190(7)
_cell_length_c                   14.7000(11)
_cell_measurement_reflns_used    22563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.62
_cell_volume                     3910.2(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9071
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                6239
_reflns_number_total             9071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7009385-file001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4503276
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.49623(3) 0.195953(12) 0.45328(2) 0.03273(10) Uani 1 1 d .
Zn2 Zn 0.74945(3) 0.085302(13) 0.131515(19) 0.03467(10) Uani 1 1 d .
C1 C 0.7926(3) 0.09621(11) 0.31523(17) 0.0338(6) Uani 1 1 d .
C2 C 0.8708(2) 0.09460(10) 0.40619(16) 0.0286(6) Uani 1 1 d .
C3 C 0.9942(3) 0.07909(11) 0.40768(17) 0.0359(6) Uani 1 1 d .
H3 H 1.0275 0.0738 0.3526 0.043 Uiso 1 1 calc R
C4 C 1.0671(3) 0.07157(11) 0.48778(17) 0.0349(6) Uani 1 1 d .
H4 H 1.1486 0.0606 0.4871 0.042 Uiso 1 1 calc R
C5 C 1.0185(2) 0.08038(10) 0.57107(15) 0.0265(5) Uani 1 1 d .
C6 C 0.8967(2) 0.09767(10) 0.57051(16) 0.0278(6) Uani 1 1 d .
H6 H 0.8647 0.1042 0.6257 0.033 Uiso 1 1 calc R
C7 C 0.8220(2) 0.10529(9) 0.48869(16) 0.0263(5) Uani 1 1 d .
C8 C 0.6913(2) 0.12452(10) 0.49385(16) 0.0291(6) Uani 1 1 d .
C9 C 1.0954(2) 0.06643(10) 0.65673(16) 0.0287(6) Uani 1 1 d .
C10 C 0.9848(2) 0.14240(10) 0.85914(15) 0.0257(5) Uani 1 1 d .
C11 C 1.0206(2) 0.13223(10) 0.77294(15) 0.0270(5) Uani 1 1 d .
H11 H 1.0224 0.1607 0.7314 0.032 Uiso 1 1 calc R
C12 C 1.0537(2) 0.08025(10) 0.74776(15) 0.0256(5) Uani 1 1 d .
C13 C 1.0514(3) 0.03765(10) 0.80994(16) 0.0339(6) Uani 1 1 d .
H13 H 1.0773 0.0030 0.7949 0.041 Uiso 1 1 calc R
C14 C 1.0108(3) 0.04719(11) 0.89366(17) 0.0366(6) Uani 1 1 d .
H14 H 1.0057 0.0182 0.9339 0.044 Uiso 1 1 calc R
C15 C 0.9772(2) 0.09868(10) 0.91966(16) 0.0285(6) Uani 1 1 d .
C16 C 0.9288(3) 0.10719(11) 1.01089(17) 0.0336(6) Uani 1 1 d .
C17 C 0.9470(3) 0.19914(10) 0.88387(16) 0.0312(6) Uani 1 1 d .
C18 C 0.5355(3) 0.16521(16) 0.1313(2) 0.0671(10) Uani 1 1 d .
H18 H 0.5016 0.1481 0.1793 0.081 Uiso 1 1 calc R
C19 C 0.4925(4) 0.21101(17) 0.0884(3) 0.0724(11) Uani 1 1 d .
H19 H 0.4239 0.2310 0.1015 0.087 Uiso 1 1 calc R
C20 C 0.6532(3) 0.18367(11) 0.02778(19) 0.0406(7) Uani 1 1 d .
H20 H 0.7164 0.1819 -0.0100 0.049 Uiso 1 1 calc R
C21 C 0.5627(4) 0.27090(13) -0.0385(2) 0.0613(9) Uani 1 1 d .
H21A H 0.6463 0.2834 -0.0428 0.074 Uiso 1 1 calc R
H21B H 0.5190 0.3000 -0.0109 0.074 Uiso 1 1 calc R
C22 C 0.5013(3) 0.26099(14) -0.1343(2) 0.0564(9) Uani 1 1 d .
H22A H 0.5084 0.2937 -0.1703 0.068 Uiso 1 1 calc R
H22B H 0.5449 0.2320 -0.1622 0.068 Uiso 1 1 calc R
C23 C 0.3689(3) 0.24588(14) -0.1373(2) 0.0550(9) Uani 1 1 d .
H23A H 0.3318 0.2669 -0.0914 0.066 Uiso 1 1 calc R
H23B H 0.3631 0.2077 -0.1212 0.066 Uiso 1 1 calc R
C24 C 0.2937(3) 0.25527(13) -0.23117(19) 0.0478(8) Uani 1 1 d .
H24A H 0.2075 0.2476 -0.2257 0.057 Uiso 1 1 calc R
H24B H 0.3001 0.2933 -0.2480 0.057 Uiso 1 1 calc R
C25 C 0.3213(3) 0.16582(12) -0.31373(19) 0.0424(7) Uani 1 1 d .
H25 H 0.2846 0.1426 -0.2745 0.051 Uiso 1 1 calc R
C26 C 0.3924(3) 0.23808(11) -0.37495(19) 0.0390(7) Uani 1 1 d .
H26 H 0.4128 0.2743 -0.3849 0.047 Uiso 1 1 calc R
C27 C 0.3705(3) 0.15145(11) -0.39004(19) 0.0418(7) Uani 1 1 d .
H27 H 0.3732 0.1162 -0.4130 0.050 Uiso 1 1 calc R
C28 C 0.3863(3) 0.09533(11) 0.3703(2) 0.0431(7) Uani 1 1 d .
H28 H 0.4408 0.0745 0.4088 0.052 Uiso 1 1 calc R
C29 C 0.2950(3) 0.16303(13) 0.3016(2) 0.0478(8) Uani 1 1 d .
H29 H 0.2739 0.1985 0.2840 0.057 Uiso 1 1 calc R
C30 C 0.2395(3) 0.11768(13) 0.2655(2) 0.0513(8) Uani 1 1 d .
H30 H 0.1745 0.1160 0.2193 0.062 Uiso 1 1 calc R
C31 C 0.2764(3) 0.01639(12) 0.2949(2) 0.0510(8) Uani 1 1 d .
H31A H 0.1944 0.0073 0.3100 0.061 Uiso 1 1 calc R
H31B H 0.3352 -0.0044 0.3352 0.061 Uiso 1 1 calc R
C32 C 0.2882(3) 0.00023(12) 0.19661(19) 0.0448(7) Uani 1 1 d .
H32A H 0.3549 0.0208 0.1743 0.054 Uiso 1 1 calc R
H32B H 0.2126 0.0097 0.1592 0.054 Uiso 1 1 calc R
C33 C 0.3132(3) -0.06074(12) 0.1865(2) 0.0490(8) Uani 1 1 d .
H33A H 0.2550 -0.0810 0.2189 0.059 Uiso 1 1 calc R
H33B H 0.2986 -0.0704 0.1223 0.059 Uiso 1 1 calc R
C34 C 0.4426(3) -0.07801(12) 0.2222(2) 0.0509(8) Uani 1 1 d .
H34A H 0.4574 -0.0692 0.2867 0.061 Uiso 1 1 calc R
H34B H 0.4504 -0.1172 0.2157 0.061 Uiso 1 1 calc R
C35 C 0.5698(3) -0.06482(14) 0.0889(2) 0.0579(9) Uani 1 1 d .
H35 H 0.5463 -0.0959 0.0553 0.069 Uiso 1 1 calc R
C36 C 0.6451(3) -0.02464(14) 0.0645(2) 0.0547(9) Uani 1 1 d .
H36 H 0.6828 -0.0236 0.0107 0.066 Uiso 1 1 calc R
C37 C 0.5905(3) -0.00344(11) 0.19521(19) 0.0401(7) Uani 1 1 d .
H37 H 0.5828 0.0149 0.2497 0.048 Uiso 1 1 calc R
N1 N 0.6571(2) 0.01442(10) 0.13189(15) 0.0398(6) Uani 1 1 d .
N2 N 0.5351(2) -0.05076(9) 0.17259(16) 0.0425(6) Uani 1 1 d .
N3 N 0.2984(2) 0.07447(9) 0.31064(16) 0.0410(6) Uani 1 1 d .
N4 N 0.3868(2) 0.14915(9) 0.36807(15) 0.0379(5) Uani 1 1 d .
N5 N 0.6378(2) 0.14794(10) 0.09235(15) 0.0414(6) Uani 1 1 d .
N6 N 0.5673(2) 0.22284(10) 0.02268(16) 0.0477(6) Uani 1 1 d .
N7 N 0.3353(2) 0.22103(9) -0.30451(14) 0.0371(5) Uani 1 1 d .
N8 N 0.4165(2) 0.19726(9) -0.42918(15) 0.0358(5) Uani 1 1 d .
O2 O 0.8365(2) 0.21002(8) 0.88349(15) 0.0490(5) Uani 1 1 d .
O3 O 0.9635(2) 0.14565(8) 1.05976(13) 0.0582(6) Uani 1 1 d .
O4 O 0.84997(19) 0.07146(8) 1.03037(12) 0.0437(5) Uani 1 1 d .
O5 O 0.66984(17) 0.17370(7) 0.46798(12) 0.0386(4) Uani 1 1 d .
O6 O 0.61614(19) 0.09379(8) 0.52350(14) 0.0445(5) Uani 1 1 d .
O7 O 1.19113(18) 0.04058(8) 0.65541(12) 0.0456(5) Uani 1 1 d .
O8 O 0.67984(19) 0.09539(9) 0.31173(12) 0.0466(5) Uani 1 1 d .
O9 O 0.85329(18) 0.09635(8) 0.24511(11) 0.0418(5) Uani 1 1 d .
O1 O 1.03414(19) 0.23272(7) 0.90169(13) 0.0447(5) Uani 1 1 d .
O1W O 0.6111(3) 0.98752(9) 0.4484(2) 0.0761(8) Uani 1 1 d D
O2W O 0.6833(4) 0.28426(16) 0.5831(3) 0.1218(12) Uani 1 1 d D
O3W O 0.2240(7) 0.31297(18) 0.1995(4) 0.189(2) Uani 1 1 d D
H1A H 0.673(5) 0.990(3) 0.417(5) 0.284 Uiso 1 1 d D
H1B H 0.611(7) 1.0180(16) 0.476(5) 0.284 Uiso 1 1 d D
H2A H 0.615(4) 0.303(3) 0.576(6) 0.284 Uiso 1 1 d D
H2B H 0.732(6) 0.306(3) 0.556(6) 0.284 Uiso 1 1 d D
H3A H 0.243(10) 0.284(2) 0.172(5) 0.284 Uiso 1 1 d D
H3B H 0.236(9) 0.304(3) 0.2564(14) 0.284 Uiso 1 1 d 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
O5 Zn1 O1 92.90(8) . 4_565
O5 Zn1 N4 114.59(9) . .
O1 Zn1 N4 113.85(9) 4_565 .
O5 Zn1 N8 114.09(8) . 1_556
O1 Zn1 N8 116.33(8) 4_565 1_556
N4 Zn1 N8 105.28(9) . 1_556
O9 Zn2 O4 110.72(8) . 1_554
O9 Zn2 N5 115.04(9) . .
O4 Zn2 N5 106.53(9) 1_554 .
O9 Zn2 N1 111.54(8) . .
O4 Zn2 N1 99.90(9) 1_554 .
N5 Zn2 N1 111.92(10) . .
O8 C1 O9 124.5(2) . .
O8 C1 C2 120.6(2) . .
O9 C1 C2 114.9(2) . .
C3 C2 C7 119.4(2) . .
C3 C2 C1 118.4(2) . .
C7 C2 C1 122.1(2) . .
C4 C3 C2 121.7(2) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 119.7(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 119.2(2) . .
C6 C5 C9 122.1(2) . .
C4 C5 C9 118.5(2) . .
C7 C6 C5 121.2(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C2 118.8(2) . .
C6 C7 C8 117.9(2) . .
C2 C7 C8 123.3(2) . .
O6 C8 O5 125.2(2) . .
O6 C8 C7 119.7(2) . .
O5 C8 C7 115.1(2) . .
O7 C9 C5 121.0(2) . .
O7 C9 C12 118.1(2) . .
C5 C9 C12 120.8(2) . .
C11 C10 C15 118.9(2) . .
C11 C10 C17 119.8(2) . .
C15 C10 C17 121.2(2) . .
C12 C11 C10 121.0(2) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 119.5(2) . .
C11 C12 C9 124.0(2) . .
C13 C12 C9 116.5(2) . .
C14 C13 C12 119.4(2) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 121.6(2) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C14 C15 C10 119.3(2) . .
C14 C15 C16 120.1(2) . .
C10 C15 C16 120.6(2) . .
O3 C16 O4 124.8(3) . .
O3 C16 C15 121.0(3) . .
O4 C16 C15 114.2(2) . .
O2 C17 O1 125.0(2) . .
O2 C17 C10 119.4(2) . .
O1 C17 C10 115.6(2) . .
C19 C18 N5 108.7(3) . .
C19 C18 H18 125.7 . .
N5 C18 H18 125.7 . .
C18 C19 N6 107.7(3) . .
C18 C19 H19 126.1 . .
N6 C19 H19 126.1 . .
N5 C20 N6 112.2(3) . .
N5 C20 H20 123.9 . .
N6 C20 H20 123.9 . .
N6 C21 C22 114.9(3) . .
N6 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
N6 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C23 C22 C21 113.7(3) . .
C23 C22 H22A 108.8 . .
C21 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 114.4(3) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N7 C24 C23 113.1(2) . .
N7 C24 H24A 109.0 . .
C23 C24 H24A 109.0 . .
N7 C24 H24B 109.0 . .
C23 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C27 C25 N7 107.0(2) . .
C27 C25 H25 126.5 . .
N7 C25 H25 126.5 . .
N8 C26 N7 111.7(2) . .
N8 C26 H26 124.2 . .
N7 C26 H26 124.2 . .
C25 C27 N8 109.2(2) . .
C25 C27 H27 125.4 . .
N8 C27 H27 125.4 . .
N4 C28 N3 111.8(3) . .
N4 C28 H28 124.1 . .
N3 C28 H28 124.1 . .
C30 C29 N4 110.0(3) . .
C30 C29 H29 125.0 . .
N4 C29 H29 125.0 . .
C29 C30 N3 106.1(3) . .
C29 C30 H30 126.9 . .
N3 C30 H30 126.9 . .
N3 C31 C32 112.1(2) . .
N3 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
N3 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C31 C32 C33 112.4(2) . .
C31 C32 H32A 109.1 . .
C33 C32 H32A 109.1 . .
C31 C32 H32B 109.1 . .
C33 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
C34 C33 C32 114.1(2) . .
C34 C33 H33A 108.7 . .
C32 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
N2 C34 C33 111.4(2) . .
N2 C34 H34A 109.3 . .
C33 C34 H34A 109.3 . .
N2 C34 H34B 109.3 . .
C33 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C36 C35 N2 106.6(3) . .
C36 C35 H35 126.7 . .
N2 C35 H35 126.7 . .
C35 C36 N1 109.4(3) . .
C35 C36 H36 125.3 . .
N1 C36 H36 125.3 . .
N1 C37 N2 112.5(2) . .
N1 C37 H37 123.8 . .
N2 C37 H37 123.8 . .
C37 N1 C36 105.1(3) . .
C37 N1 Zn2 127.20(19) . .
C36 N1 Zn2 127.7(2) . .
C37 N2 C35 106.4(3) . .
C37 N2 C34 126.1(3) . .
C35 N2 C34 127.0(3) . .
C28 N3 C30 106.9(2) . .
C28 N3 C31 125.0(3) . .
C30 N3 C31 128.0(3) . .
C28 N4 C29 105.2(2) . .
C28 N4 Zn1 124.2(2) . .
C29 N4 Zn1 130.53(19) . .
C20 N5 C18 105.4(3) . .
C20 N5 Zn2 126.7(2) . .
C18 N5 Zn2 127.7(2) . .
C20 N6 C19 106.0(3) . .
C20 N6 C21 125.8(3) . .
C19 N6 C21 128.1(3) . .
C26 N7 C25 106.9(2) . .
C26 N7 C24 126.5(3) . .
C25 N7 C24 126.6(2) . .
C26 N8 C27 105.1(2) . .
C26 N8 Zn1 131.27(19) . 1_554
C27 N8 Zn1 123.57(18) . 1_554
C16 O4 Zn2 119.42(17) . 1_556
C8 O5 Zn1 116.11(17) . .
C1 O9 Zn2 112.87(18) . .
C17 O1 Zn1 118.37(18) . 4_666
H1A O1W H1B 104(7) . .
H2A O2W H2B 100(6) . .
H3A O3W H3B 103(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.9610(19) .
Zn1 O1 1.9671(18) 4_565
Zn1 N4 2.000(2) .
Zn1 N8 2.014(2) 1_556
Zn2 O9 1.9368(17) .
Zn2 O4 1.9665(18) 1_554
Zn2 N5 2.007(2) .
Zn2 N1 2.009(2) .
C1 O8 1.226(3) .
C1 O9 1.281(3) .
C1 C2 1.510(3) .
C2 C3 1.396(4) .
C2 C7 1.399(3) .
C3 C4 1.363(4) .
C3 H3 0.9300 .
C4 C5 1.400(3) .
C4 H4 0.9300 .
C5 C6 1.394(3) .
C5 C9 1.478(3) .
C6 C7 1.393(3) .
C6 H6 0.9300 .
C7 C8 1.511(3) .
C8 O6 1.226(3) .
C8 O5 1.279(3) .
C9 O7 1.224(3) .
C9 C12 1.496(3) .
C10 C11 1.386(3) .
C10 C15 1.401(3) .
C10 C17 1.507(3) .
C11 C12 1.386(3) .
C11 H11 0.9300 .
C12 C13 1.390(3) .
C13 C14 1.371(3) .
C13 H13 0.9300 .
C14 C15 1.380(3) .
C14 H14 0.9300 .
C15 C16 1.506(3) .
C16 O3 1.221(3) .
C16 O4 1.281(3) .
C17 O2 1.234(3) .
C17 O1 1.264(3) .
C18 C19 1.348(5) .
C18 N5 1.373(4) .
C18 H18 0.9300 .
C19 N6 1.360(4) .
C19 H19 0.9300 .
C20 N5 1.315(3) .
C20 N6 1.338(3) .
C20 H20 0.9300 .
C21 N6 1.480(4) .
C21 C22 1.514(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.487(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.547(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N7 1.475(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C27 1.340(4) .
C25 N7 1.367(3) .
C25 H25 0.9300 .
C26 N8 1.323(3) .
C26 N7 1.330(3) .
C26 H26 0.9300 .
C27 N8 1.380(3) .
C27 H27 0.9300 .
C28 N4 1.320(3) .
C28 N3 1.332(4) .
C28 H28 0.9300 .
C29 C30 1.348(4) .
C29 N4 1.367(3) .
C29 H29 0.9300 .
C30 N3 1.374(4) .
C30 H30 0.9300 .
C31 N3 1.459(4) .
C31 C32 1.517(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.530(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.514(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N2 1.466(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.354(5) .
C35 N2 1.369(4) .
C35 H35 0.9300 .
C36 N1 1.374(4) .
C36 H36 0.9300 .
C37 N1 1.314(3) .
C37 N2 1.334(3) .
C37 H37 0.9300 .
N8 Zn1 2.014(2) 1_554
O4 Zn2 1.9665(18) 1_556
O1 Zn1 1.9671(18) 4_666
O1W H1A 0.86(6) .
O1W H1B 0.85(5) .
O2W H2A 0.87(6) .
O2W H2B 0.88(7) .
O3W H3A 0.85(6) .
O3W H3B 0.86(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O7 0.86(6) 2.06(3) 2.853(3) 155(6) 3_766
O1W H1B O6 0.85(5) 1.98(4) 2.828(3) 171(7) 1_565
O3W H3A O2W 0.85(6) 2.17(6) 2.941(7) 148(10) 4_565
O3W H3B O2 0.86(3) 2.09(4) 2.907(5) 157(10) 4_565
O2W H2A O3 0.87(6) 2.07(6) 2.941(4) 174(8) 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O8 C1 C2 C3 160.8(3) . .
O9 C1 C2 C3 -16.7(3) . .
O8 C1 C2 C7 -15.7(4) . .
O9 C1 C2 C7 166.8(2) . .
C7 C2 C3 C4 3.1(4) . .
C1 C2 C3 C4 -173.5(2) . .
C2 C3 C4 C5 -1.1(4) . .
C3 C4 C5 C6 -1.1(4) . .
C3 C4 C5 C9 173.7(2) . .
C4 C5 C6 C7 1.2(4) . .
C9 C5 C6 C7 -173.4(2) . .
C5 C6 C7 C2 0.8(4) . .
C5 C6 C7 C8 -179.5(2) . .
C3 C2 C7 C6 -2.9(4) . .
C1 C2 C7 C6 173.6(2) . .
C3 C2 C7 C8 177.4(2) . .
C1 C2 C7 C8 -6.1(4) . .
C6 C7 C8 O6 -69.5(3) . .
C2 C7 C8 O6 110.2(3) . .
C6 C7 C8 O5 108.8(3) . .
C2 C7 C8 O5 -71.6(3) . .
C6 C5 C9 O7 164.1(3) . .
C4 C5 C9 O7 -10.5(4) . .
C6 C5 C9 C12 -11.7(4) . .
C4 C5 C9 C12 173.7(2) . .
C15 C10 C11 C12 -2.8(4) . .
C17 C10 C11 C12 -178.8(2) . .
C10 C11 C12 C13 -0.2(4) . .
C10 C11 C12 C9 -178.8(2) . .
O7 C9 C12 C11 129.4(3) . .
C5 C9 C12 C11 -54.7(3) . .
O7 C9 C12 C13 -49.3(3) . .
C5 C9 C12 C13 126.6(3) . .
C11 C12 C13 C14 3.1(4) . .
C9 C12 C13 C14 -178.1(2) . .
C12 C13 C14 C15 -3.0(4) . .
C13 C14 C15 C10 0.0(4) . .
C13 C14 C15 C16 177.9(3) . .
C11 C10 C15 C14 3.0(4) . .
C17 C10 C15 C14 178.9(2) . .
C11 C10 C15 C16 -174.9(2) . .
C17 C10 C15 C16 1.0(4) . .
C14 C15 C16 O3 136.3(3) . .
C10 C15 C16 O3 -45.8(4) . .
C14 C15 C16 O4 -44.2(4) . .
C10 C15 C16 O4 133.7(3) . .
C11 C10 C17 O2 102.1(3) . .
C15 C10 C17 O2 -73.8(3) . .
C11 C10 C17 O1 -76.3(3) . .
C15 C10 C17 O1 107.8(3) . .
N5 C18 C19 N6 -0.1(4) . .
N6 C21 C22 C23 63.0(4) . .
C21 C22 C23 C24 159.5(3) . .
C22 C23 C24 N7 63.8(4) . .
N7 C25 C27 N8 0.4(3) . .
N4 C29 C30 N3 0.0(4) . .
N3 C31 C32 C33 158.7(3) . .
C31 C32 C33 C34 -73.1(4) . .
C32 C33 C34 N2 -61.3(4) . .
N2 C35 C36 N1 -0.3(4) . .
N2 C37 N1 C36 -1.0(3) . .
N2 C37 N1 Zn2 176.38(18) . .
C35 C36 N1 C37 0.8(4) . .
C35 C36 N1 Zn2 -176.5(2) . .
O9 Zn2 N1 C37 50.7(3) . .
O4 Zn2 N1 C37 167.8(2) 1_554 .
N5 Zn2 N1 C37 -79.8(2) . .
O9 Zn2 N1 C36 -132.5(2) . .
O4 Zn2 N1 C36 -15.5(3) 1_554 .
N5 Zn2 N1 C36 97.0(3) . .
N1 C37 N2 C35 0.8(3) . .
N1 C37 N2 C34 -171.7(3) . .
C36 C35 N2 C37 -0.2(4) . .
C36 C35 N2 C34 172.1(3) . .
C33 C34 N2 C37 90.7(3) . .
C33 C34 N2 C35 -80.3(4) . .
N4 C28 N3 C30 1.3(4) . .
N4 C28 N3 C31 178.2(3) . .
C29 C30 N3 C28 -0.7(3) . .
C29 C30 N3 C31 -177.6(3) . .
C32 C31 N3 C28 -120.4(3) . .
C32 C31 N3 C30 55.9(4) . .
N3 C28 N4 C29 -1.3(3) . .
N3 C28 N4 Zn1 175.32(19) . .
C30 C29 N4 C28 0.8(4) . .
C30 C29 N4 Zn1 -175.5(2) . .
O5 Zn1 N4 C28 47.5(3) . .
O1 Zn1 N4 C28 152.7(2) 4_565 .
N8 Zn1 N4 C28 -78.7(2) 1_556 .
O5 Zn1 N4 C29 -136.9(3) . .
O1 Zn1 N4 C29 -31.7(3) 4_565 .
N8 Zn1 N4 C29 96.9(3) 1_556 .
N6 C20 N5 C18 0.0(3) . .
N6 C20 N5 Zn2 -175.42(18) . .
C19 C18 N5 C20 0.1(4) . .
C19 C18 N5 Zn2 175.4(2) . .
O9 Zn2 N5 C20 103.5(2) . .
O4 Zn2 N5 C20 -19.6(3) 1_554 .
N1 Zn2 N5 C20 -127.9(2) . .
O9 Zn2 N5 C18 -71.0(3) . .
O4 Zn2 N5 C18 165.9(3) 1_554 .
N1 Zn2 N5 C18 57.7(3) . .
N5 C20 N6 C19 -0.1(4) . .
N5 C20 N6 C21 176.0(3) . .
C18 C19 N6 C20 0.1(4) . .
C18 C19 N6 C21 -175.8(3) . .
C22 C21 N6 C20 84.5(4) . .
C22 C21 N6 C19 -100.2(4) . .
N8 C26 N7 C25 -0.1(3) . .
N8 C26 N7 C24 -179.4(2) . .
C27 C25 N7 C26 -0.1(3) . .
C27 C25 N7 C24 179.1(3) . .
C23 C24 N7 C26 -110.6(3) . .
C23 C24 N7 C25 70.3(4) . .
N7 C26 N8 C27 0.4(3) . .
N7 C26 N8 Zn1 178.44(18) . 1_554
C25 C27 N8 C26 -0.5(3) . .
C25 C27 N8 Zn1 -178.72(19) . 1_554
O3 C16 O4 Zn2 13.6(4) . 1_556
C15 C16 O4 Zn2 -165.87(16) . 1_556
O6 C8 O5 Zn1 -12.2(3) . .
C7 C8 O5 Zn1 169.68(15) . .
O1 Zn1 O5 C8 -173.74(17) 4_565 .
N4 Zn1 O5 C8 -55.80(19) . .
N8 Zn1 O5 C8 65.66(18) 1_556 .
O8 C1 O9 Zn2 -7.8(3) . .
C2 C1 O9 Zn2 169.62(17) . .
O4 Zn2 O9 C1 -168.78(17) 1_554 .
N5 Zn2 O9 C1 70.4(2) . .
N1 Zn2 O9 C1 -58.5(2) . .
O2 C17 O1 Zn1 11.2(3) . 4_666
C10 C17 O1 Zn1 -170.48(15) . 4_666
