#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:12:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/63/7216387.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_7216387
loop_
_publ_author_name
'Yuan, Wei-Guan'
'Xiong, Fang'
'Zhang, Hong-Ling'
'Tang, Wei'
'Zhang, Shu-Fang'
'He, Zhan'
'Jing, Lin-Hai'
'Qin, Da-Bin'
_publ_section_title
;
 Syntheses, structures and luminescent properties of six divalent metal
 terephthalate coordination polymers based on three new flexible
 bis(imidazole) ligands
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7701
_journal_paper_doi               10.1039/C4CE00635F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C56 H48 N8 O15 Zn2'
_chemical_formula_weight         1203.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.178(9)
_cell_angle_beta                 96.238(9)
_cell_angle_gamma                109.309(8)
_cell_formula_units_Z            2
_cell_length_a                   9.779(4)
_cell_length_b                   13.952(6)
_cell_length_c                   21.144(9)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.38
_cell_volume                     2698(2)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14979
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0613
_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)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                5406
_reflns_number_total             10469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00635f2.cif
_cod_data_source_block           CCDC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216382--7216387.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7216387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O10 O 1.0434(4) 0.2043(3) 0.12769(18) 0.0747(12) Uani 1 1 d .
C21 C 1.3220(9) 0.4300(6) 0.0323(3) 0.104(3) Uani 1 1 d .
H21A H 1.3019 0.3782 0.0001 0.125 Uiso 1 1 calc R
N4 N 1.3502(5) 0.4201(4) 0.0946(2) 0.0543(12) Uani 1 1 d .
C19 C 1.3746(7) 0.5100(5) 0.1221(3) 0.0713(18) Uani 1 1 d .
H19A H 1.4007 0.5264 0.1658 0.086 Uiso 1 1 calc R
C20 C 1.3270(10) 0.5254(7) 0.0234(4) 0.121(3) Uani 1 1 d .
H20A H 1.3118 0.5518 -0.0155 0.145 Uiso 1 1 calc R
N3 N 1.3581(7) 0.5756(4) 0.0812(3) 0.0785(16) Uani 1 1 d .
C18 C 1.3918(9) 0.6851(5) 0.0947(3) 0.099(2) Uani 1 1 d .
H18A H 1.3631 0.7135 0.0563 0.119 Uiso 1 1 calc R
H18B H 1.4965 0.7170 0.1058 0.119 Uiso 1 1 calc R
N8 N -0.3750(5) -0.1947(3) 0.92722(19) 0.0507(11) Uani 1 1 d .
C39 C -0.2598(6) -0.1167(4) 0.9487(3) 0.0555(15) Uani 1 1 d .
H39A H -0.1685 -0.1043 0.9352 0.067 Uiso 1 1 calc R
C41 C -0.4294(7) -0.1007(5) 0.9979(3) 0.084(2) Uani 1 1 d .
H41A H -0.4809 -0.0768 1.0255 0.100 Uiso 1 1 calc R
N7 N -0.2882(5) -0.0576(3) 0.9918(2) 0.0516(12) Uani 1 1 d .
C42 C -0.1876(6) 0.0356(4) 1.0238(2) 0.0565(15) Uani 1 1 d .
H42A H -0.1042 0.0220 1.0456 0.068 Uiso 1 1 calc R
H42B H -0.2349 0.0599 1.0558 0.068 Uiso 1 1 calc R
O9 O 1.2439(4) 0.2575(3) 0.19591(16) 0.0593(10) Uani 1 1 d .
C58 C 1.1070(7) 0.2305(4) 0.1820(3) 0.0492(14) Uani 1 1 d .
Zn1 Zn 0.73197(6) 0.33395(4) 0.50018(2) 0.04067(18) Uani 1 1 d .
Zn2 Zn 1.61967(6) 0.69598(5) 0.86439(3) 0.04465(19) Uani 1 1 d .
C1 C 0.5706(6) 0.1687(4) 0.5731(2) 0.0508(14) Uani 1 1 d .
H1A H 0.6385 0.1960 0.6091 0.061 Uiso 1 1 calc R
C2 C 0.4526(6) 0.1484(4) 0.4799(2) 0.0482(13) Uani 1 1 d .
H2A H 0.4231 0.1592 0.4382 0.058 Uiso 1 1 calc R
C3 C 0.3858(6) 0.0689(4) 0.5111(3) 0.0563(15) Uani 1 1 d .
H3A H 0.3027 0.0143 0.4953 0.068 Uiso 1 1 calc R
C4 C 0.4317(7) 0.0161(5) 0.6219(3) 0.0660(17) Uani 1 1 d .
H4A H 0.5224 0.0261 0.6493 0.079 Uiso 1 1 calc R
H4B H 0.3943 -0.0543 0.6044 0.079 Uiso 1 1 calc R
C5 C 0.3249(7) 0.0355(4) 0.6607(3) 0.0675(17) Uani 1 1 d .
H5A H 0.2308 0.0206 0.6350 0.081 Uiso 1 1 calc R
H5B H 0.3124 -0.0067 0.6965 0.081 Uiso 1 1 calc R
C6 C 0.3177(7) 0.1735(5) 0.7281(3) 0.0578(15) Uani 1 1 d .
C7 C 0.3603(7) 0.2799(5) 0.7371(3) 0.0656(17) Uani 1 1 d .
H7A H 0.4271 0.3205 0.7126 0.079 Uiso 1 1 calc R
C8 C 0.3051(7) 0.3231(5) 0.7807(3) 0.0678(18) Uani 1 1 d .
H8A H 0.3318 0.3937 0.7851 0.081 Uiso 1 1 calc R
C9 C 0.2089(7) 0.2652(4) 0.8196(3) 0.0562(15) Uani 1 1 d .
C10 C 0.1666(6) 0.1586(4) 0.8115(2) 0.0507(14) Uani 1 1 d .
C11 C 0.2213(6) 0.1139(4) 0.7642(3) 0.0583(15) Uani 1 1 d .
H11A H 0.1917 0.0433 0.7575 0.070 Uiso 1 1 calc R
C12 C 0.0728(6) 0.1007(4) 0.8513(3) 0.0561(15) Uani 1 1 d .
H12A H 0.0435 0.0300 0.8458 0.067 Uiso 1 1 calc R
C13 C 0.0229(6) 0.1447(4) 0.8978(3) 0.0529(14) Uani 1 1 d .
C14 C 0.0610(7) 0.2506(5) 0.9055(3) 0.0643(17) Uani 1 1 d .
H14A H 0.0249 0.2811 0.9365 0.077 Uiso 1 1 calc R
C15 C 0.1523(7) 0.3081(5) 0.8666(3) 0.0675(18) Uani 1 1 d .
H15A H 0.1778 0.3786 0.8715 0.081 Uiso 1 1 calc R
O11 O -0.0587(4) 0.0807(3) 0.93722(17) 0.0640(11) Uani 1 1 d .
C17 C -0.1351(7) 0.1169(4) 0.9799(3) 0.0611(16) Uani 1 1 d .
H17A H -0.2170 0.1307 0.9568 0.073 Uiso 1 1 calc R
H17B H -0.0711 0.1792 1.0038 0.073 Uiso 1 1 calc R
C22 C 0.7772(6) 0.5500(4) 0.4900(2) 0.0464(13) Uani 1 1 d .
H22A H 0.8659 0.5667 0.5162 0.056 Uiso 1 1 calc R
C23 C 0.5748(6) 0.4676(5) 0.4357(2) 0.0558(15) Uani 1 1 d .
H23A H 0.4934 0.4141 0.4169 0.067 Uiso 1 1 calc R
C24 C 0.5971(7) 0.5662(5) 0.4291(3) 0.0622(17) Uani 1 1 d .
H24A H 0.5358 0.5934 0.4048 0.075 Uiso 1 1 calc R
C25 C 0.8007(8) 0.7266(5) 0.4660(3) 0.0735(19) Uani 1 1 d .
H25A H 0.8609 0.7502 0.5069 0.088 Uiso 1 1 calc R
H25B H 0.7306 0.7622 0.4612 0.088 Uiso 1 1 calc R
C26 C 0.8954(6) 0.7495(4) 0.4130(3) 0.0623(16) Uani 1 1 d .
H26A H 0.9717 0.7194 0.4197 0.075 Uiso 1 1 calc R
H26B H 0.8372 0.7213 0.3722 0.075 Uiso 1 1 calc R
C27 C 1.0483(7) 0.8921(5) 0.3682(3) 0.0604(16) Uani 1 1 d .
C28 C 1.0996(7) 0.9994(5) 0.3683(3) 0.0689(18) Uani 1 1 d .
H28A H 1.0724 1.0391 0.3974 0.083 Uiso 1 1 calc R
C29 C 1.1879(7) 1.0428(5) 0.3257(3) 0.0690(18) Uani 1 1 d .
H29A H 1.2219 1.1134 0.3258 0.083 Uiso 1 1 calc R
C30 C 1.2310(7) 0.9855(5) 0.2811(3) 0.0620(16) Uani 1 1 d .
C31 C 1.1793(6) 0.8783(4) 0.2812(3) 0.0570(16) Uani 1 1 d .
C32 C 1.0876(6) 0.8344(4) 0.3262(3) 0.0571(16) Uani 1 1 d .
H32A H 1.0532 0.7639 0.3272 0.068 Uiso 1 1 calc R
C33 C 1.2232(7) 0.8210(4) 0.2374(3) 0.0620(16) Uani 1 1 d .
H33A H 1.1917 0.7505 0.2378 0.074 Uiso 1 1 calc R
C34 C 1.3099(7) 0.8661(5) 0.1948(3) 0.0661(17) Uani 1 1 d .
C35 C 1.3617(7) 0.9723(5) 0.1937(3) 0.0762(19) Uani 1 1 d .
H35A H 1.4231 1.0030 0.1642 0.091 Uiso 1 1 calc R
C36 C 1.3218(7) 1.0291(5) 0.2355(3) 0.0738(19) Uani 1 1 d .
H36A H 1.3554 1.0995 0.2342 0.089 Uiso 1 1 calc R
O12 O 1.3575(5) 0.8182(3) 0.1487(2) 0.0809(13) Uani 1 1 d .
C38 C 1.3174(8) 0.7099(5) 0.1471(3) 0.0765(19) Uani 1 1 d .
H38A H 1.2123 0.6774 0.1380 0.092 Uiso 1 1 calc R
H38B H 1.3514 0.6888 0.1872 0.092 Uiso 1 1 calc R
C40 C -0.4828(7) -0.1828(5) 0.9582(3) 0.086(2) Uani 1 1 d .
H40A H -0.5796 -0.2259 0.9523 0.103 Uiso 1 1 calc R
C43 C 0.7950(7) 0.2696(4) 0.3916(3) 0.0484(14) Uani 1 1 d .
C44 C 0.8727(6) 0.2525(4) 0.3377(2) 0.0402(12) Uani 1 1 d .
C45 C 0.7984(6) 0.2132(4) 0.2786(2) 0.0479(13) Uani 1 1 d .
H45A H 0.6970 0.1930 0.2722 0.057 Uiso 1 1 calc R
C46 C 0.8729(6) 0.2033(4) 0.2287(2) 0.0481(13) Uani 1 1 d .
H46A H 0.8209 0.1756 0.1890 0.058 Uiso 1 1 calc R
C47 C 1.0221(6) 0.2334(4) 0.2361(2) 0.0402(12) Uani 1 1 d .
C48 C 1.0962(6) 0.2708(4) 0.2958(2) 0.0506(14) Uani 1 1 d .
H48A H 1.1975 0.2897 0.3022 0.061 Uiso 1 1 calc R
C49 C 1.0225(6) 0.2805(4) 0.3461(2) 0.0485(14) Uani 1 1 d .
H49A H 1.0744 0.3062 0.3861 0.058 Uiso 1 1 calc R
C50 C 0.8406(6) 0.4122(4) 0.6282(2) 0.0441(13) Uani 1 1 d .
C51 C 0.9646(5) 0.4597(4) 0.6797(2) 0.0383(12) Uani 1 1 d .
C52 C 1.1037(6) 0.4874(4) 0.6656(2) 0.0420(13) Uani 1 1 d .
H52A H 1.1202 0.4741 0.6242 0.050 Uiso 1 1 calc R
C53 C 1.2217(6) 0.5353(4) 0.7115(2) 0.0424(12) Uani 1 1 d .
H53A H 1.3164 0.5547 0.7009 0.051 Uiso 1 1 calc R
C54 C 1.1975(5) 0.5537(3) 0.7727(2) 0.0383(12) Uani 1 1 d .
C55 C 1.0581(6) 0.5236(4) 0.7877(2) 0.0466(13) Uani 1 1 d .
H55A H 1.0417 0.5343 0.8295 0.056 Uiso 1 1 calc R
C56 C 0.9415(6) 0.4776(4) 0.7414(2) 0.0466(13) Uani 1 1 d .
H56A H 0.8468 0.4586 0.7519 0.056 Uiso 1 1 calc R
C57 C 1.3241(6) 0.6079(4) 0.8226(3) 0.0455(13) Uani 1 1 d .
N1 N 0.5717(4) 0.2119(3) 0.51868(18) 0.0459(11) Uani 1 1 d .
N2 N 0.4612(5) 0.0823(3) 0.5701(2) 0.0500(11) Uani 1 1 d .
N5 N 0.6899(4) 0.4571(3) 0.47432(17) 0.0403(10) Uani 1 1 d .
N6 N 0.7247(5) 0.6185(4) 0.4641(2) 0.0532(12) Uani 1 1 d .
O1 O 0.3826(5) 0.1395(3) 0.68251(19) 0.0741(12) Uani 1 1 d .
O2 O 0.9578(5) 0.8567(3) 0.4134(2) 0.0744(12) Uani 1 1 d .
O3 O 0.8687(4) 0.3058(3) 0.44511(16) 0.0543(10) Uani 1 1 d .
O4 O 0.6610(4) 0.2492(3) 0.38303(17) 0.0647(11) Uani 1 1 d .
O5 O 0.8721(4) 0.3830(3) 0.57661(15) 0.0509(9) Uani 1 1 d .
O6 O 0.7143(4) 0.4023(3) 0.63864(17) 0.0674(11) Uani 1 1 d .
O7 O 1.3059(4) 0.6129(3) 0.87895(17) 0.0659(11) Uani 1 1 d .
O8 O 1.4464(4) 0.6443(3) 0.80295(16) 0.0590(10) Uani 1 1 d .
O3W O 0.4379(5) 0.2870(4) 0.3191(2) 0.0934(14) Uani 1 1 d .
O2W O 0.4020(5) 0.4971(3) 0.27508(18) 0.0795(12) Uani 1 1 d .
O1W O 0.1162(6) 0.6760(5) 0.9407(2) 0.140(2) Uani 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
C20 C21 N4 109.9(6) . .
C20 C21 H21A 125.0 . .
N4 C21 H21A 125.0 . .
C19 N4 C21 104.8(5) . .
C19 N4 Zn2 126.1(4) . 2_866
C21 N4 Zn2 128.4(5) . 2_866
N4 C19 N3 112.5(6) . .
N4 C19 H19A 123.8 . .
N3 C19 H19A 123.8 . .
C21 C20 N3 106.6(6) . .
C21 C20 H20A 126.7 . .
N3 C20 H20A 126.7 . .
C19 N3 C20 106.2(6) . .
C19 N3 C18 126.8(6) . .
C20 N3 C18 126.3(6) . .
N3 C18 C38 113.1(6) . .
N3 C18 H18A 109.0 . .
C38 C18 H18A 109.0 . .
N3 C18 H18B 109.0 . .
C38 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C39 N8 C40 104.9(5) . .
C39 N8 Zn2 125.4(4) . 1_345
C40 N8 Zn2 129.7(4) . 1_345
N8 C39 N7 111.9(5) . .
N8 C39 H39A 124.1 . .
N7 C39 H39A 124.1 . .
C40 C41 N7 108.0(5) . .
C40 C41 H41A 126.0 . .
N7 C41 H41A 126.0 . .
C39 N7 C41 106.0(5) . .
C39 N7 C42 126.4(5) . .
C41 N7 C42 127.5(5) . .
N7 C42 C17 113.3(4) . .
N7 C42 H42A 108.9 . .
C17 C42 H42A 108.9 . .
N7 C42 H42B 108.9 . .
C17 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C58 O9 Zn2 124.0(3) . 2_866
O10 C58 O9 123.9(5) . .
O10 C58 C47 119.9(5) . .
O9 C58 C47 116.1(5) . .
O5 Zn1 N5 103.47(16) . .
O5 Zn1 N1 108.85(16) . .
N5 Zn1 N1 120.20(17) . .
O5 Zn1 O3 96.70(15) . .
N5 Zn1 O3 109.43(15) . .
N1 Zn1 O3 114.89(16) . .
O9 Zn2 O8 96.81(16) 2_866 .
O9 Zn2 N4 110.20(17) 2_866 2_866
O8 Zn2 N4 107.76(18) . 2_866
O9 Zn2 N8 112.77(18) 2_866 1_765
O8 Zn2 N8 116.32(17) . 1_765
N4 Zn2 N8 111.95(19) 2_866 1_765
N2 C1 N1 111.4(5) . .
N2 C1 H1A 124.3 . .
N1 C1 H1A 124.3 . .
C3 C2 N1 109.2(5) . .
C3 C2 H2A 125.4 . .
N1 C2 H2A 125.4 . .
C2 C3 N2 107.2(5) . .
C2 C3 H3A 126.4 . .
N2 C3 H3A 126.4 . .
N2 C4 C5 112.6(5) . .
N2 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
N2 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
O1 C5 C4 106.3(5) . .
O1 C5 H5A 110.5 . .
C4 C5 H5A 110.5 . .
O1 C5 H5B 110.5 . .
C4 C5 H5B 110.5 . .
H5A C5 H5B 108.7 . .
O1 C6 C11 125.7(5) . .
O1 C6 C7 114.1(6) . .
C11 C6 C7 120.2(6) . .
C8 C7 C6 120.1(6) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C7 C8 C9 121.7(6) . .
C7 C8 H8A 119.2 . .
C9 C8 H8A 119.2 . .
C8 C9 C15 123.0(6) . .
C8 C9 C10 118.7(6) . .
C15 C9 C10 118.3(6) . .
C12 C10 C11 122.1(5) . .
C12 C10 C9 118.7(5) . .
C11 C10 C9 119.2(5) . .
C6 C11 C10 120.1(5) . .
C6 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C13 C12 C10 121.6(5) . .
C13 C12 H12A 119.2 . .
C10 C12 H12A 119.2 . .
C12 C13 O11 116.4(5) . .
C12 C13 C14 120.3(6) . .
O11 C13 C14 123.2(5) . .
C15 C14 C13 118.6(6) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C14 C15 C9 122.4(6) . .
C14 C15 H15A 118.8 . .
C9 C15 H15A 118.8 . .
C13 O11 C17 120.3(4) . .
O11 C17 C42 106.6(4) . .
O11 C17 H17A 110.4 . .
C42 C17 H17A 110.4 . .
O11 C17 H17B 110.4 . .
C42 C17 H17B 110.4 . .
H17A C17 H17B 108.6 . .
N5 C22 N6 112.1(5) . .
N5 C22 H22A 124.0 . .
N6 C22 H22A 124.0 . .
C24 C23 N5 109.8(5) . .
C24 C23 H23A 125.1 . .
N5 C23 H23A 125.1 . .
C23 C24 N6 106.8(5) . .
C23 C24 H24A 126.6 . .
N6 C24 H24A 126.6 . .
N6 C25 C26 109.7(5) . .
N6 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
N6 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
O2 C26 C25 107.7(5) . .
O2 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
O2 C26 H26B 110.2 . .
C25 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
C32 C27 O2 125.8(6) . .
C32 C27 C28 120.7(6) . .
O2 C27 C28 113.5(6) . .
C29 C28 C27 118.8(6) . .
C29 C28 H28A 120.6 . .
C27 C28 H28A 120.6 . .
C28 C29 C30 122.2(6) . .
C28 C29 H29A 118.9 . .
C30 C29 H29A 118.9 . .
C36 C30 C31 118.0(6) . .
C36 C30 C29 123.3(6) . .
C31 C30 C29 118.7(6) . .
C32 C31 C33 122.8(6) . .
C32 C31 C30 118.2(6) . .
C33 C31 C30 119.0(6) . .
C27 C32 C31 121.3(6) . .
C27 C32 H32A 119.4 . .
C31 C32 H32A 119.4 . .
C34 C33 C31 120.8(6) . .
C34 C33 H33A 119.6 . .
C31 C33 H33A 119.6 . .
C33 C34 O12 126.3(6) . .
C33 C34 C35 121.0(7) . .
O12 C34 C35 112.7(6) . .
C36 C35 C34 119.3(7) . .
C36 C35 H35A 120.4 . .
C34 C35 H35A 120.4 . .
C35 C36 C30 121.9(6) . .
C35 C36 H36A 119.1 . .
C30 C36 H36A 119.1 . .
C34 O12 C38 117.8(5) . .
O12 C38 C18 103.3(5) . .
O12 C38 H38A 111.1 . .
C18 C38 H38A 111.1 . .
O12 C38 H38B 111.1 . .
C18 C38 H38B 111.1 . .
H38A C38 H38B 109.1 . .
C41 C40 N8 109.2(6) . .
C41 C40 H40A 125.4 . .
N8 C40 H40A 125.4 . .
O4 C43 O3 121.5(5) . .
O4 C43 C44 119.8(5) . .
O3 C43 C44 118.7(5) . .
C49 C44 C45 118.7(5) . .
C49 C44 C43 119.9(5) . .
C45 C44 C43 121.4(5) . .
C44 C45 C46 120.4(5) . .
C44 C45 H45A 119.8 . .
C46 C45 H45A 119.8 . .
C47 C46 C45 121.4(5) . .
C47 C46 H46A 119.3 . .
C45 C46 H46A 119.3 . .
C48 C47 C46 118.2(5) . .
C48 C47 C58 119.1(5) . .
C46 C47 C58 122.8(5) . .
C47 C48 C49 120.9(5) . .
C47 C48 H48A 119.6 . .
C49 C48 H48A 119.6 . .
C44 C49 C48 120.5(5) . .
C44 C49 H49A 119.7 . .
C48 C49 H49A 119.7 . .
O6 C50 O5 124.2(5) . .
O6 C50 C51 119.2(5) . .
O5 C50 C51 116.6(5) . .
C52 C51 C56 118.8(5) . .
C52 C51 C50 119.6(4) . .
C56 C51 C50 121.6(5) . .
C51 C52 C53 121.4(5) . .
C51 C52 H52A 119.3 . .
C53 C52 H52A 119.3 . .
C54 C53 C52 119.3(5) . .
C54 C53 H53A 120.3 . .
C52 C53 H53A 120.3 . .
C55 C54 C53 119.7(5) . .
C55 C54 C57 120.4(5) . .
C53 C54 C57 119.9(5) . .
C54 C55 C56 120.4(5) . .
C54 C55 H55A 119.8 . .
C56 C55 H55A 119.8 . .
C51 C56 C55 120.3(5) . .
C51 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
O7 C57 O8 123.7(5) . .
O7 C57 C54 120.3(5) . .
O8 C57 C54 116.0(5) . .
C1 N1 C2 105.1(5) . .
C1 N1 Zn1 123.8(4) . .
C2 N1 Zn1 130.7(4) . .
C1 N2 C3 107.2(4) . .
C1 N2 C4 124.6(5) . .
C3 N2 C4 128.2(5) . .
C22 N5 C23 104.5(4) . .
C22 N5 Zn1 124.5(3) . .
C23 N5 Zn1 130.9(4) . .
C24 N6 C22 106.8(5) . .
C24 N6 C25 126.4(5) . .
C22 N6 C25 126.2(5) . .
C6 O1 C5 118.0(5) . .
C27 O2 C26 116.1(5) . .
C43 O3 Zn1 106.6(3) . .
C50 O5 Zn1 123.5(3) . .
C57 O8 Zn2 119.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O10 C58 1.225(6) .
C21 C20 1.338(9) .
C21 N4 1.337(7) .
C21 H21A 0.9300 .
N4 C19 1.299(7) .
N4 Zn2 1.957(5) 2_866
C19 N3 1.319(7) .
C19 H19A 0.9300 .
C20 N3 1.338(8) .
C20 H20A 0.9300 .
N3 C18 1.462(8) .
C18 C38 1.479(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
N8 C39 1.304(6) .
N8 C40 1.351(7) .
N8 Zn2 1.968(4) 1_345
C39 N7 1.318(6) .
C39 H39A 0.9300 .
C41 C40 1.315(8) .
C41 N7 1.334(7) .
C41 H41A 0.9300 .
N7 C42 1.435(6) .
C42 C17 1.485(7) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O9 C58 1.262(6) .
O9 Zn2 1.920(4) 2_866
C58 C47 1.493(7) .
Zn1 O5 1.942(3) .
Zn1 N5 1.978(4) .
Zn1 N1 1.982(4) .
Zn1 O3 1.987(3) .
Zn2 O9 1.920(4) 2_866
Zn2 O8 1.929(4) .
Zn2 N4 1.957(5) 2_866
Zn2 N8 1.968(4) 1_765
C1 N2 1.315(6) .
C1 N1 1.319(6) .
C1 H1A 0.9300 .
C2 C3 1.328(7) .
C2 N1 1.367(6) .
C2 H2A 0.9300 .
C3 N2 1.351(6) .
C3 H3A 0.9300 .
C4 N2 1.452(6) .
C4 C5 1.481(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.410(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O1 1.361(6) .
C6 C11 1.359(7) .
C6 C7 1.403(7) .
C7 C8 1.337(8) .
C7 H7A 0.9300 .
C8 C9 1.390(8) .
C8 H8A 0.9300 .
C9 C15 1.394(8) .
C9 C10 1.405(7) .
C10 C12 1.390(7) .
C10 C11 1.401(7) .
C11 H11A 0.9300 .
C12 C13 1.357(7) .
C12 H12A 0.9300 .
C13 O11 1.363(6) .
C13 C14 1.397(7) .
C14 C15 1.362(8) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
O11 C17 1.412(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C22 N5 1.301(6) .
C22 N6 1.334(6) .
C22 H22A 0.9300 .
C23 C24 1.336(7) .
C23 N5 1.368(6) .
C23 H23A 0.9300 .
C24 N6 1.340(7) .
C24 H24A 0.9300 .
C25 N6 1.441(7) .
C25 C26 1.508(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O2 1.416(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.345(7) .
C27 O2 1.367(7) .
C27 C28 1.413(8) .
C28 C29 1.336(8) .
C28 H28A 0.9300 .
C29 C30 1.400(8) .
C29 H29A 0.9300 .
C30 C36 1.401(8) .
C30 C31 1.411(7) .
C31 C32 1.398(7) .
C31 C33 1.393(8) .
C32 H32A 0.9300 .
C33 C34 1.335(8) .
C33 H33A 0.9300 .
C34 O12 1.367(7) .
C34 C35 1.401(8) .
C35 C36 1.336(8) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
O12 C38 1.428(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C40 H40A 0.9300 .
C43 O4 1.236(6) .
C43 O3 1.263(6) .
C43 C44 1.489(7) .
C44 C49 1.375(7) .
C44 C45 1.371(6) .
C45 C46 1.373(6) .
C45 H45A 0.9300 .
C46 C47 1.367(7) .
C46 H46A 0.9300 .
C47 C48 1.374(6) .
C48 C49 1.375(6) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 O6 1.242(6) .
C50 O5 1.253(6) .
C50 C51 1.491(6) .
C51 C52 1.355(6) .
C51 C56 1.376(6) .
C52 C53 1.385(6) .
C52 H52A 0.9300 .
C53 C54 1.371(6) .
C53 H53A 0.9300 .
C54 C55 1.364(6) .
C54 C57 1.501(7) .
C55 C56 1.377(6) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 O7 1.226(6) .
C57 O8 1.259(6) .
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
C20 C21 N4 C19 -1.2(9) . .
C20 C21 N4 Zn2 -172.2(5) . 2_866
C21 N4 C19 N3 2.4(8) . .
Zn2 N4 C19 N3 173.6(4) 2_866 .
N4 C21 C20 N3 -0.3(10) . .
N4 C19 N3 C20 -2.6(9) . .
N4 C19 N3 C18 -173.1(6) . .
C21 C20 N3 C19 1.7(9) . .
C21 C20 N3 C18 172.2(7) . .
C19 N3 C18 C38 -55.0(10) . .
C20 N3 C18 C38 136.4(8) . .
C40 N8 C39 N7 0.9(7) . .
Zn2 N8 C39 N7 -178.1(3) 1_345 .
N8 C39 N7 C41 0.0(7) . .
N8 C39 N7 C42 -178.2(5) . .
C40 C41 N7 C39 -1.0(8) . .
C40 C41 N7 C42 177.2(6) . .
C39 N7 C42 C17 63.9(7) . .
C41 N7 C42 C17 -114.0(7) . .
Zn2 O9 C58 O10 20.6(8) 2_866 .
Zn2 O9 C58 C47 -158.3(3) 2_866 .
N1 C2 C3 N2 0.7(6) . .
N2 C4 C5 O1 -56.4(7) . .
O1 C6 C7 C8 -179.7(5) . .
C11 C6 C7 C8 -0.7(9) . .
C6 C7 C8 C9 2.2(9) . .
C7 C8 C9 C15 178.4(6) . .
C7 C8 C9 C10 -1.6(9) . .
C8 C9 C10 C12 178.7(5) . .
C15 C9 C10 C12 -1.3(8) . .
C8 C9 C10 C11 -0.6(8) . .
C15 C9 C10 C11 179.5(5) . .
O1 C6 C11 C10 177.4(5) . .
C7 C6 C11 C10 -1.4(8) . .
C12 C10 C11 C6 -177.2(5) . .
C9 C10 C11 C6 2.0(8) . .
C11 C10 C12 C13 178.5(5) . .
C9 C10 C12 C13 -0.7(8) . .
C10 C12 C13 O11 -174.8(5) . .
C10 C12 C13 C14 2.3(8) . .
C12 C13 C14 C15 -1.9(8) . .
O11 C13 C14 C15 175.0(5) . .
C13 C14 C15 C9 -0.1(9) . .
C8 C9 C15 C14 -178.3(5) . .
C10 C9 C15 C14 1.7(9) . .
C12 C13 O11 C17 -169.5(5) . .
C14 C13 O11 C17 13.6(8) . .
C13 O11 C17 C42 -169.2(4) . .
N7 C42 C17 O11 -62.6(6) . .
N5 C23 C24 N6 -0.9(6) . .
N6 C25 C26 O2 175.1(4) . .
C32 C27 C28 C29 0.1(9) . .
O2 C27 C28 C29 -179.3(5) . .
C27 C28 C29 C30 0.1(9) . .
C28 C29 C30 C36 179.2(6) . .
C28 C29 C30 C31 0.0(9) . .
C36 C30 C31 C32 -179.5(5) . .
C29 C30 C31 C32 -0.3(8) . .
C36 C30 C31 C33 1.5(8) . .
C29 C30 C31 C33 -179.2(5) . .
O2 C27 C32 C31 178.9(5) . .
C28 C27 C32 C31 -0.4(8) . .
C33 C31 C32 C27 179.4(5) . .
C30 C31 C32 C27 0.5(8) . .
C32 C31 C33 C34 179.5(5) . .
C30 C31 C33 C34 -1.6(8) . .
C31 C33 C34 O12 -178.4(5) . .
C31 C33 C34 C35 1.3(9) . .
C33 C34 C35 C36 -0.9(10) . .
O12 C34 C35 C36 178.9(5) . .
C34 C35 C36 C30 0.8(10) . .
C31 C30 C36 C35 -1.2(9) . .
C29 C30 C36 C35 179.6(6) . .
C33 C34 O12 C38 -3.1(9) . .
C35 C34 O12 C38 177.1(5) . .
C34 O12 C38 C18 -177.4(5) . .
N3 C18 C38 O12 -176.2(5) . .
N7 C41 C40 N8 1.6(9) . .
C39 N8 C40 C41 -1.5(8) . .
Zn2 N8 C40 C41 177.4(5) 1_345 .
O4 C43 C44 C49 176.3(5) . .
O3 C43 C44 C49 -3.0(7) . .
O4 C43 C44 C45 -0.8(7) . .
O3 C43 C44 C45 179.8(5) . .
C49 C44 C45 C46 -0.8(7) . .
C43 C44 C45 C46 176.3(4) . .
C44 C45 C46 C47 -0.9(8) . .
C45 C46 C47 C48 2.3(7) . .
C45 C46 C47 C58 -175.7(5) . .
O10 C58 C47 C48 -174.8(5) . .
O9 C58 C47 C48 4.2(7) . .
O10 C58 C47 C46 3.1(8) . .
O9 C58 C47 C46 -177.9(5) . .
C46 C47 C48 C49 -2.0(7) . .
C58 C47 C48 C49 176.1(5) . .
C45 C44 C49 C48 1.1(7) . .
C43 C44 C49 C48 -176.1(4) . .
C47 C48 C49 C44 0.3(8) . .
O6 C50 C51 C52 -168.3(5) . .
O5 C50 C51 C52 12.8(7) . .
O6 C50 C51 C56 10.8(7) . .
O5 C50 C51 C56 -168.0(4) . .
C56 C51 C52 C53 -1.6(7) . .
C50 C51 C52 C53 177.6(4) . .
C51 C52 C53 C54 0.9(7) . .
C52 C53 C54 C55 0.8(7) . .
C52 C53 C54 C57 -178.4(4) . .
C53 C54 C55 C56 -1.9(7) . .
C57 C54 C55 C56 177.3(4) . .
C52 C51 C56 C55 0.5(7) . .
C50 C51 C56 C55 -178.6(5) . .
C54 C55 C56 C51 1.3(8) . .
C55 C54 C57 O7 10.4(7) . .
C53 C54 C57 O7 -170.4(5) . .
C55 C54 C57 O8 -171.2(5) . .
C53 C54 C57 O8 8.0(7) . .
N2 C1 N1 C2 1.3(6) . .
N2 C1 N1 Zn1 -172.2(3) . .
C3 C2 N1 C1 -1.2(6) . .
C3 C2 N1 Zn1 171.6(4) . .
O5 Zn1 N1 C1 -4.9(5) . .
N5 Zn1 N1 C1 -123.8(4) . .
O3 Zn1 N1 C1 102.2(4) . .
O5 Zn1 N1 C2 -176.6(4) . .
N5 Zn1 N1 C2 64.5(5) . .
O3 Zn1 N1 C2 -69.5(5) . .
N1 C1 N2 C3 -0.9(6) . .
N1 C1 N2 C4 179.1(5) . .
C2 C3 N2 C1 0.1(6) . .
C2 C3 N2 C4 -179.9(5) . .
C5 C4 N2 C1 94.6(7) . .
C5 C4 N2 C3 -85.4(7) . .
N6 C22 N5 C23 0.3(6) . .
N6 C22 N5 Zn1 177.5(3) . .
C24 C23 N5 C22 0.4(6) . .
C24 C23 N5 Zn1 -176.5(4) . .
O5 Zn1 N5 C22 23.5(4) . .
N1 Zn1 N5 C22 145.1(4) . .
O3 Zn1 N5 C22 -78.7(4) . .
O5 Zn1 N5 C23 -160.1(4) . .
N1 Zn1 N5 C23 -38.5(5) . .
O3 Zn1 N5 C23 97.6(4) . .
C23 C24 N6 C22 1.1(6) . .
C23 C24 N6 C25 172.9(5) . .
N5 C22 N6 C24 -0.9(6) . .
N5 C22 N6 C25 -172.7(5) . .
C26 C25 N6 C24 -86.2(7) . .
C26 C25 N6 C22 84.1(6) . .
C11 C6 O1 C5 14.2(8) . .
C7 C6 O1 C5 -166.9(5) . .
C4 C5 O1 C6 -169.1(5) . .
C32 C27 O2 C26 -3.3(8) . .
C28 C27 O2 C26 176.1(5) . .
C25 C26 O2 C27 179.8(5) . .
O4 C43 O3 Zn1 -6.6(6) . .
C44 C43 O3 Zn1 172.8(3) . .
O5 Zn1 O3 C43 178.5(3) . .
N5 Zn1 O3 C43 -74.7(3) . .
N1 Zn1 O3 C43 64.1(3) . .
O6 C50 O5 Zn1 8.7(7) . .
C51 C50 O5 Zn1 -172.5(3) . .
N5 Zn1 O5 C50 68.2(4) . .
N1 Zn1 O5 C50 -60.7(4) . .
O3 Zn1 O5 C50 -179.9(4) . .
O7 C57 O8 Zn2 8.1(7) . .
C54 C57 O8 Zn2 -170.2(3) . .
O9 Zn2 O8 C57 -177.5(4) 2_866 .
N4 Zn2 O8 C57 68.7(4) 2_866 .
N8 Zn2 O8 C57 -57.9(4) 1_765 .
