#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207412.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_7207412
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Yang, Jin'
_publ_section_title
;
 A series of coordination polymers based on 5-(2-carboxybenzyloxy)
 isophthalic acid and bis(imidazole) ligands: syntheses, topological
 structures and photoluminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2316
_journal_paper_doi               10.1039/c2ce06176g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C50 H50 N8 O17 Zn2'
_chemical_formula_sum            'C50 H50 N8 O17 Zn2'
_chemical_formula_weight         1165.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.876(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.518(5)
_cell_length_b                   17.907(5)
_cell_length_c                   18.204(5)
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2263
_cell_measurement_theta_min      2.9751
_cell_volume                     5299(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25438
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12342
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                5027
_reflns_number_total             12342
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce06176g.txt
_cod_data_source_block           compound-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.25501(5) 0.32884(3) 0.33249(4) 0.0588(2) Uani 1 1 d .
Zn2 Zn 0.72675(4) 0.19676(3) 0.89091(4) 0.0528(2) Uani 1 1 d .
O10 O 0.7169(3) 0.2749(2) 0.5305(2) 0.0707(12) Uani 1 1 d .
C8 C 0.3314(4) 0.2025(3) 0.6126(3) 0.0518(14) Uani 1 1 d .
H8 H 0.2844 0.2247 0.6150 0.062 Uiso 1 1 calc R
C33 C 0.8033(4) 0.1942(3) 0.6694(3) 0.0516(14) Uani 1 1 d .
H33 H 0.7632 0.2275 0.6711 0.062 Uiso 1 1 calc R
O8 O 0.7641(3) 0.1980(2) 0.8023(2) 0.0600(10) Uani 1 1 d .
C3 C 0.3814(4) 0.1592(3) 0.6752(3) 0.0546(15) Uani 1 1 d .
N6 N 0.5236(3) 0.3211(3) 0.7548(3) 0.0647(14) Uani 1 1 d .
C28 C 0.8442(4) 0.1493(3) 0.7343(3) 0.0555(15) Uani 1 1 d .
O11 O 0.8067(3) 0.24449(19) 0.4782(2) 0.0642(11) Uani 1 1 d .
O2 O 0.2399(3) 0.2956(3) 0.4837(3) 0.0987(16) Uani 1 1 d .
N7 N 0.3890(4) 0.5033(3) 0.5901(3) 0.0605(13) Uani 1 1 d .
C27 C 0.7787(4) 0.2389(3) 0.5328(3) 0.0563(16) Uani 1 1 d .
C32 C 0.8221(4) 0.1893(3) 0.6024(3) 0.0518(15) Uani 1 1 d .
C5 C 0.4685(4) 0.1351(3) 0.6041(4) 0.0706(18) Uani 1 1 d .
O3 O 0.2953(3) 0.1824(2) 0.7473(2) 0.0655(11) Uani 1 1 d .
C4 C 0.4513(4) 0.1245(3) 0.6713(4) 0.0652(17) Uani 1 1 d .
H4 H 0.4851 0.0952 0.7128 0.078 Uiso 1 1 calc R
C7 C 0.3514(4) 0.2126(3) 0.5472(3) 0.0540(15) Uani 1 1 d .
O9 O 0.8641(3) 0.1215(2) 0.8679(2) 0.0822(14) Uani 1 1 d .
C30 C 0.9217(5) 0.0943(3) 0.6638(4) 0.074(2) Uani 1 1 d .
O4 O 0.4060(3) 0.1115(2) 0.8048(3) 0.0847(14) Uani 1 1 d .
C29 C 0.9033(4) 0.1000(3) 0.7305(4) 0.0698(18) Uani 1 1 d .
H29 H 0.9312 0.0702 0.7740 0.084 Uiso 1 1 calc R
O1 O 0.3220(3) 0.2676(2) 0.4217(2) 0.0706(12) Uani 1 1 d .
O12 O 0.9807(4) 0.0427(3) 0.6679(3) 0.117(2) Uani 1 1 d .
N2 N 0.1835(4) 0.5322(3) 0.3876(3) 0.0764(16) Uani 1 1 d .
C26 C 0.8240(4) 0.1563(3) 0.8077(3) 0.0576(16) Uani 1 1 d .
N5 N 0.6224(3) 0.2568(2) 0.8419(3) 0.0584(13) Uani 1 1 d .
N3 N -0.0383(3) 0.7172(3) 0.2901(4) 0.0759(16) Uani 1 1 d .
N8 N 0.3073(3) 0.5927(2) 0.5984(3) 0.0567(13) Uani 1 1 d .
C42 C 0.5906(4) 0.2802(3) 0.7687(4) 0.0604(16) Uani 1 1 d .
H42 H 0.6125 0.2693 0.7307 0.072 Uiso 1 1 calc R
N1 N 0.2405(3) 0.4332(3) 0.3597(3) 0.0613(13) Uani 1 1 d .
C23 C -0.1118(4) 0.7482(3) 0.2808(4) 0.0702(18) Uani 1 1 d .
H23 H -0.1363 0.7448 0.3180 0.084 Uiso 1 1 calc R
C6 C 0.4191(4) 0.1781(3) 0.5425(4) 0.0678(18) Uani 1 1 d .
H6 H 0.4316 0.1838 0.4974 0.081 Uiso 1 1 calc R
C45 C 0.4735(4) 0.3571(3) 0.6810(4) 0.0707(18) Uani 1 1 d .
H45A H 0.4194 0.3677 0.6815 0.085 Uiso 1 1 calc R
H45B H 0.4669 0.3236 0.6371 0.085 Uiso 1 1 calc R
C2 C 0.3594(4) 0.1501(3) 0.7476(4) 0.0596(16) Uani 1 1 d .
O5 O 0.5355(4) 0.1067(3) 0.5926(3) 0.124(2) Uani 1 1 d .
C1 C 0.2995(5) 0.2615(3) 0.4807(4) 0.0675(18) Uani 1 1 d .
C47 C 0.4643(5) 0.4676(4) 0.5903(4) 0.088(2) Uani 1 1 d .
H47A H 0.4990 0.5050 0.5800 0.106 Uiso 1 1 calc R
H47B H 0.4500 0.4310 0.5480 0.106 Uiso 1 1 calc R
C31 C 0.8806(4) 0.1386(3) 0.5988(3) 0.0687(19) Uani 1 1 d .
H31 H 0.8920 0.1344 0.5530 0.082 Uiso 1 1 calc R
C35 C 1.0764(8) -0.0134(5) 0.6226(5) 0.101(3) Uani 1 1 d .
N4 N -0.1435(3) 0.7827(3) 0.2151(3) 0.0699(15) Uani 1 1 d .
C49 C 0.2653(4) 0.5274(3) 0.5827(4) 0.0677(17) Uani 1 1 d .
H49 H 0.2104 0.5218 0.5765 0.081 Uiso 1 1 calc R
C34 C 1.0016(5) 0.0361(4) 0.6000(4) 0.111(3) Uani 1 1 d .
H34A H 1.0136 0.0848 0.5836 0.133 Uiso 1 1 calc R
H34B H 0.9563 0.0142 0.5565 0.133 Uiso 1 1 calc R
C46 C 0.5129(4) 0.4285(3) 0.6699(4) 0.079(2) Uani 1 1 d .
H46A H 0.5681 0.4178 0.6724 0.095 Uiso 1 1 calc R
H46B H 0.5175 0.4623 0.7130 0.095 Uiso 1 1 calc R
C11 C 0.6984(6) -0.0361(4) 0.6362(6) 0.096(3) Uani 1 1 d .
C18 C 0.2588(5) 0.5532(4) 0.3912(4) 0.080(2) Uani 1 1 d .
H18 H 0.2821 0.6005 0.4029 0.096 Uiso 1 1 calc R
C10 C 0.6383(5) 0.0199(4) 0.5993(5) 0.088(2) Uani 1 1 d .
C19 C 0.1747(4) 0.4598(3) 0.3685(4) 0.0749(19) Uani 1 1 d .
H19 H 0.1280 0.4318 0.3621 0.090 Uiso 1 1 calc R
C48 C 0.3144(5) 0.4719(3) 0.5775(4) 0.0748(19) Uani 1 1 d .
H48 H 0.3002 0.4218 0.5674 0.090 Uiso 1 1 calc R
C50 C 0.3816(5) 0.5759(3) 0.6024(3) 0.0666(18) Uani 1 1 d .
H50 H 0.4240 0.6104 0.6126 0.080 Uiso 1 1 calc R
C9 C 0.5804(5) 0.0499(4) 0.6387(5) 0.099(2) Uani 1 1 d .
H9A H 0.5442 0.0105 0.6429 0.119 Uiso 1 1 calc R
H9B H 0.6121 0.0680 0.6915 0.119 Uiso 1 1 calc R
C20 C 0.1209(5) 0.5773(4) 0.4058(4) 0.088(2) Uani 1 1 d .
H20A H 0.0856 0.5444 0.4215 0.105 Uiso 1 1 calc R
H20B H 0.1484 0.6109 0.4496 0.105 Uiso 1 1 calc R
C22 C 0.0138(4) 0.6738(4) 0.3585(4) 0.089(2) Uani 1 1 d .
H22A H -0.0206 0.6447 0.3790 0.107 Uiso 1 1 calc R
H22B H 0.0469 0.7074 0.3999 0.107 Uiso 1 1 calc R
O6 O 0.6576(5) -0.0719(4) 0.7384(4) 0.154(3) Uani 1 1 d .
C41 C 0.9995(15) -0.1298(7) 0.5760(9) 0.180(8) Uani 1 1 d .
O13 O 0.9349(6) -0.1112(5) 0.5766(7) 0.221(5) Uani 1 1 d .
C17 C 0.2933(5) 0.4918(4) 0.3746(4) 0.0750(19) Uani 1 1 d .
H17 H 0.3459 0.4897 0.3735 0.090 Uiso 1 1 calc R
C43 C 0.5721(5) 0.2850(4) 0.8772(4) 0.097(2) Uani 1 1 d .
H43 H 0.5793 0.2787 0.9301 0.116 Uiso 1 1 calc R
C16 C 0.7074(8) -0.0674(5) 0.7126(8) 0.140(5) Uani 1 1 d .
C21 C 0.0704(5) 0.6212(4) 0.3352(4) 0.091(2) Uani 1 1 d .
H21A H 0.0376 0.5878 0.2933 0.109 Uiso 1 1 calc R
H21B H 0.1058 0.6501 0.3158 0.109 Uiso 1 1 calc R
C14 C 0.6820(7) 0.0245(6) 0.4878(6) 0.132(4) Uani 1 1 d .
H14 H 0.6764 0.0442 0.4388 0.158 Uiso 1 1 calc R
C13 C 0.7393(7) -0.0288(5) 0.5242(7) 0.119(3) Uani 1 1 d .
H13 H 0.7737 -0.0457 0.4993 0.143 Uiso 1 1 calc R
C44 C 0.5103(5) 0.3237(4) 0.8231(5) 0.100(3) Uani 1 1 d .
H44 H 0.4669 0.3474 0.8314 0.120 Uiso 1 1 calc R
C25 C -0.0889(5) 0.7762(5) 0.1800(5) 0.110(3) Uani 1 1 d .
H25 H -0.0959 0.7958 0.1306 0.132 Uiso 1 1 calc R
C15 C 0.6333(6) 0.0474(5) 0.5273(6) 0.119(3) Uani 1 1 d .
H15 H 0.5943 0.0841 0.5039 0.143 Uiso 1 1 calc R
C40 C 1.0763(8) -0.0879(7) 0.6153(6) 0.111(3) Uani 1 1 d .
O14 O 1.0002(6) -0.1973(5) 0.5380(5) 0.211(4) Uani 1 1 d .
H14A H 1.0473 -0.2071 0.5421 0.316 Uiso 1 1 calc R
C24 C -0.0234(6) 0.7381(5) 0.2253(5) 0.115(3) Uani 1 1 d .
H24 H 0.0234 0.7277 0.2146 0.138 Uiso 1 1 calc R
C12 C 0.7479(6) -0.0585(4) 0.5970(6) 0.117(3) Uani 1 1 d .
H12 H 0.7881 -0.0944 0.6199 0.141 Uiso 1 1 calc R
C39 C 1.1502(10) -0.1292(6) 0.6391(7) 0.142(5) Uani 1 1 d .
H39 H 1.1491 -0.1806 0.6315 0.171 Uiso 1 1 calc R
C36 C 1.1499(9) 0.0195(6) 0.6539(6) 0.127(4) Uani 1 1 d .
H36 H 1.1522 0.0711 0.6597 0.152 Uiso 1 1 calc R
C37 C 1.2210(9) -0.0195(8) 0.6774(7) 0.167(5) Uani 1 1 d .
H37 H 1.2707 0.0060 0.6977 0.200 Uiso 1 1 calc R
C38 C 1.2212(9) -0.0938(10) 0.6723(7) 0.163(6) Uani 1 1 d .
H38 H 1.2704 -0.1203 0.6916 0.196 Uiso 1 1 calc R
O1W O 1.0145(3) 0.0648(3) 0.9609(4) 0.1253(19) Uani 1 1 d .
O2W O 0.1353(4) 0.3347(4) 0.5568(4) 0.164(3) Uani 1 1 d .
O3W O 0.5996(4) 0.2793(6) 0.5917(4) 0.084(3) Uani 0.50 1 d P
O4W O 0.4785(5) 0.1529(4) 0.9648(5) 0.068(2) Uani 0.50 1 d P
O7 O 0.7967(8) -0.0729(6) 0.7765(9) 0.218(6) Uani 0.70 1 d P
O7' O 0.6895(16) -0.1553(13) 0.6979(15) 0.171(9) Uani 0.30 1 d PU
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 108.80(17) 4_565 .
O3 Zn1 N1 114.73(19) 4_565 .
O1 Zn1 N1 114.65(19) . .
O3 Zn1 N4 101.5(2) 4_565 2_545
O1 Zn1 N4 108.5(2) . 2_545
N1 Zn1 N4 107.7(2) . 2_545
O8 Zn2 O11 107.61(17) . 4_566
O8 Zn2 N8 107.23(17) . 2_646
O11 Zn2 N8 124.53(17) 4_566 2_646
O8 Zn2 N5 98.92(18) . .
O11 Zn2 N5 108.91(18) 4_566 .
N8 Zn2 N5 106.7(2) 2_646 .
C7 C8 C3 120.0(5) . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C32 C33 C28 119.8(5) . .
C32 C33 H33 120.1 . .
C28 C33 H33 120.1 . .
C26 O8 Zn2 117.0(3) . .
C4 C3 C8 120.2(5) . .
C4 C3 C2 120.6(6) . .
C8 C3 C2 119.2(6) . .
C42 N6 C44 106.7(6) . .
C42 N6 C45 127.5(5) . .
C44 N6 C45 125.8(6) . .
C29 C28 C33 119.2(5) . .
C29 C28 C26 121.7(5) . .
C33 C28 C26 119.1(5) . .
C27 O11 Zn2 107.9(4) . 4_565
C50 N7 C48 106.5(6) . .
C50 N7 C47 124.7(6) . .
C48 N7 C47 128.8(5) . .
O10 C27 O11 121.2(6) . .
O10 C27 C32 119.7(5) . .
O11 C27 C32 119.1(6) . .
C33 C32 C31 120.5(5) . .
C33 C32 C27 119.6(5) . .
C31 C32 C27 119.9(5) . .
C6 C5 O5 113.6(6) . .
C6 C5 C4 121.6(6) . .
O5 C5 C4 124.8(7) . .
C2 O3 Zn1 122.5(4) . 4_566
C5 C4 C3 118.1(6) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C6 C7 C8 120.2(5) . .
C6 C7 C1 119.5(5) . .
C8 C7 C1 120.4(6) . .
O12 C30 C29 115.1(5) . .
O12 C30 C31 125.2(5) . .
C29 C30 C31 119.7(6) . .
C30 C29 C28 121.3(6) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C1 O1 Zn1 118.0(4) . .
C30 O12 C34 116.3(5) . .
C19 N2 C18 107.3(5) . .
C19 N2 C20 124.1(6) . .
C18 N2 C20 128.5(6) . .
O9 C26 O8 123.5(5) . .
O9 C26 C28 120.2(6) . .
O8 C26 C28 116.3(5) . .
C42 N5 C43 104.8(5) . .
C42 N5 Zn2 126.4(4) . .
C43 N5 Zn2 128.7(4) . .
C24 N3 C23 105.1(6) . .
C24 N3 C22 128.8(6) . .
C23 N3 C22 126.0(6) . .
C50 N8 C49 105.3(5) . .
C50 N8 Zn2 122.5(4) . 2_656
C49 N8 Zn2 132.1(5) . 2_656
N5 C42 N6 112.5(5) . .
N5 C42 H42 123.7 . .
N6 C42 H42 123.7 . .
C19 N1 C17 105.1(5) . .
C19 N1 Zn1 125.1(5) . .
C17 N1 Zn1 129.8(5) . .
N4 C23 N3 112.3(6) . .
N4 C23 H23 123.9 . .
N3 C23 H23 123.9 . .
C5 C6 C7 120.0(6) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
N6 C45 C46 110.6(5) . .
N6 C45 H45A 109.5 . .
C46 C45 H45A 109.5 . .
N6 C45 H45B 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
O4 C2 O3 123.8(5) . .
O4 C2 C3 118.7(6) . .
O3 C2 C3 117.5(6) . .
C9 O5 C5 121.0(5) . .
O2 C1 O1 121.8(6) . .
O2 C1 C7 121.6(6) . .
O1 C1 C7 116.5(6) . .
N7 C47 C46 112.5(5) . .
N7 C47 H47A 109.1 . .
C46 C47 H47A 109.1 . .
N7 C47 H47B 109.1 . .
C46 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C30 C31 C32 119.6(5) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C36 C35 C40 116.5(10) . .
C36 C35 C34 117.4(9) . .
C40 C35 C34 126.1(12) . .
C23 N4 C25 105.4(6) . .
C23 N4 Zn1 128.5(5) . 2
C25 N4 Zn1 125.9(5) . 2
C48 C49 N8 110.0(6) . .
C48 C49 H49 125.0 . .
N8 C49 H49 125.0 . .
O12 C34 C35 106.9(6) . .
O12 C34 H34A 110.3 . .
C35 C34 H34A 110.3 . .
O12 C34 H34B 110.3 . .
C35 C34 H34B 110.3 . .
H34A C34 H34B 108.6 . .
C45 C46 C47 113.0(6) . .
C45 C46 H46A 109.0 . .
C47 C46 H46A 109.0 . .
C45 C46 H46B 109.0 . .
C47 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
C12 C11 C10 117.4(9) . .
C12 C11 C16 121.4(9) . .
C10 C11 C16 121.2(8) . .
C17 C18 N2 106.0(6) . .
C17 C18 H18 127.0 . .
N2 C18 H18 127.0 . .
C15 C10 C11 118.3(7) . .
C15 C10 C9 120.1(8) . .
C11 C10 C9 121.6(8) . .
N1 C19 N2 111.3(6) . .
N1 C19 H19 124.4 . .
N2 C19 H19 124.4 . .
C49 C48 N7 106.4(5) . .
C49 C48 H48 126.8 . .
N7 C48 H48 126.8 . .
N8 C50 N7 111.8(6) . .
N8 C50 H50 124.1 . .
N7 C50 H50 124.1 . .
O5 C9 C10 107.5(6) . .
O5 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
O5 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C21 C20 N2 110.1(6) . .
C21 C20 H20A 109.6 . .
N2 C20 H20A 109.6 . .
C21 C20 H20B 109.6 . .
N2 C20 H20B 109.6 . .
H20A C20 H20B 108.2 . .
N3 C22 C21 110.6(6) . .
N3 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
O13 C41 O14 116(2) . .
O13 C41 C40 123.8(14) . .
O14 C41 C40 120.5(15) . .
C18 C17 N1 110.3(6) . .
C18 C17 H17 124.8 . .
N1 C17 H17 124.8 . .
C44 C43 N5 109.2(6) . .
C44 C43 H43 125.4 . .
N5 C43 H43 125.4 . .
O6 C16 C11 126.6(12) . .
O6 C16 O7 113.4(12) . .
C11 C16 O7 117.2(10) . .
O6 C16 O7' 82.4(11) . .
C11 C16 O7' 105.8(12) . .
O7 C16 O7' 98.1(12) . .
C20 C21 C22 108.8(6) . .
C20 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
C20 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
C15 C14 C13 116.3(10) . .
C15 C14 H14 121.8 . .
C13 C14 H14 121.8 . .
C14 C13 C12 122.2(9) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C43 C44 N6 106.7(6) . .
C43 C44 H44 126.7 . .
N6 C44 H44 126.7 . .
C24 C25 N4 110.8(7) . .
C24 C25 H25 124.6 . .
N4 C25 H25 124.6 . .
C10 C15 C14 124.4(9) . .
C10 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C35 C40 C39 121.6(11) . .
C35 C40 C41 121.5(12) . .
C39 C40 C41 116.7(12) . .
C41 O14 H14A 109.5 . .
C25 C24 N3 106.3(7) . .
C25 C24 H24 126.8 . .
N3 C24 H24 126.8 . .
C11 C12 C13 121.4(9) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C38 C39 C40 119.2(12) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C35 C36 C37 122.5(11) . .
C35 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C38 C37 C36 121.3(14) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C39 C38 C37 118.8(14) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.940(4) 4_565
Zn1 O1 1.948(4) .
Zn1 N1 1.974(5) .
Zn1 N4 1.997(5) 2_545
Zn2 O8 1.954(4) .
Zn2 O11 1.984(4) 4_566
Zn2 N8 1.989(5) 2_646
Zn2 N5 2.019(5) .
O10 C27 1.246(6) .
C8 C7 1.373(7) .
C8 C3 1.387(7) .
C8 H8 0.9300 .
C33 C32 1.382(7) .
C33 C28 1.387(7) .
C33 H33 0.9300 .
O8 C26 1.262(6) .
C3 C4 1.398(7) .
C3 C2 1.513(7) .
N6 C42 1.326(7) .
N6 C44 1.349(8) .
N6 C45 1.452(7) .
C28 C29 1.381(7) .
C28 C26 1.510(7) .
O11 C27 1.265(6) .
O11 Zn2 1.984(4) 4_565
O2 C1 1.230(7) .
N7 C50 1.333(6) .
N7 C48 1.362(7) .
N7 C47 1.465(7) .
C27 C32 1.501(8) .
C32 C31 1.388(7) .
C5 C6 1.370(8) .
C5 O5 1.365(7) .
C5 C4 1.376(8) .
O3 C2 1.261(7) .
O3 Zn1 1.940(4) 4_566
C4 H4 0.9300 .
C7 C6 1.369(8) .
C7 C1 1.496(8) .
O9 C26 1.229(6) .
C30 O12 1.367(7) .
C30 C29 1.371(7) .
C30 C31 1.383(8) .
O4 C2 1.263(7) .
C29 H29 0.9300 .
O1 C1 1.279(7) .
O12 C34 1.419(7) .
N2 C19 1.337(7) .
N2 C18 1.350(8) .
N2 C20 1.496(8) .
N5 C42 1.306(6) .
N5 C43 1.367(7) .
N3 C24 1.353(8) .
N3 C23 1.353(7) .
N3 C22 1.463(8) .
N8 C50 1.311(7) .
N8 C49 1.355(7) .
N8 Zn2 1.989(5) 2_656
C42 H42 0.9300 .
N1 C19 1.310(7) .
N1 C17 1.358(7) .
C23 N4 1.274(7) .
C23 H23 0.9300 .
C6 H6 0.9300 .
C45 C46 1.502(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
O5 C9 1.366(8) .
C47 C46 1.548(9) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C31 H31 0.9300 .
C35 C36 1.335(12) .
C35 C40 1.341(12) .
C35 C34 1.507(10) .
N4 C25 1.339(8) .
N4 Zn1 1.997(5) 2
C49 C48 1.340(8) .
C49 H49 0.9300 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C11 C12 1.372(9) .
C11 C10 1.428(10) .
C11 C16 1.454(12) .
C18 C17 1.341(8) .
C18 H18 0.9300 .
C10 C15 1.371(10) .
C10 C9 1.541(9) .
C19 H19 0.9300 .
C48 H48 0.9300 .
C50 H50 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C20 C21 1.486(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 C21 1.537(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O6 C16 1.136(9) .
C41 O13 1.185(16) .
C41 O14 1.395(13) .
C41 C40 1.47(2) .
C17 H17 0.9300 .
C43 C44 1.352(9) .
C43 H43 0.9300 .
C16 O7 1.567(17) .
C16 O7' 1.61(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C14 C15 1.367(10) .
C14 C13 1.365(12) .
C14 H14 0.9300 .
C13 C12 1.382(12) .
C13 H13 0.9300 .
C44 H44 0.9300 .
C25 C24 1.325(10) .
C25 H25 0.9300 .
C15 H15 0.9300 .
C40 C39 1.412(14) .
O14 H14A 0.8200 .
C24 H24 0.9300 .
C12 H12 0.9300 .
C39 C38 1.324(15) .
C39 H39 0.9300 .
C36 C37 1.350(14) .
C36 H36 0.9300 .
C37 C38 1.334(15) .
C37 H37 0.9300 .
C38 H38 0.9300 .
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
O11 Zn2 O8 C26 76.1(4) 4_566 .
N8 Zn2 O8 C26 -60.0(4) 2_646 .
N5 Zn2 O8 C26 -170.7(4) . .
C7 C8 C3 C4 -1.3(8) . .
C7 C8 C3 C2 178.7(5) . .
C32 C33 C28 C29 -0.1(9) . .
C32 C33 C28 C26 178.9(5) . .
Zn2 O11 C27 O10 -8.6(6) 4_565 .
Zn2 O11 C27 C32 172.8(4) 4_565 .
C28 C33 C32 C31 1.3(9) . .
C28 C33 C32 C27 -179.0(5) . .
O10 C27 C32 C33 -12.0(8) . .
O11 C27 C32 C33 166.6(5) . .
O10 C27 C32 C31 167.7(6) . .
O11 C27 C32 C31 -13.6(8) . .
C6 C5 C4 C3 -0.1(10) . .
O5 C5 C4 C3 178.1(6) . .
C8 C3 C4 C5 0.3(8) . .
C2 C3 C4 C5 -179.7(5) . .
C3 C8 C7 C6 2.1(8) . .
C3 C8 C7 C1 -177.8(5) . .
O12 C30 C29 C28 -179.2(6) . .
C31 C30 C29 C28 0.0(11) . .
C33 C28 C29 C30 -0.5(10) . .
C26 C28 C29 C30 -179.6(6) . .
O3 Zn1 O1 C1 -172.7(4) 4_565 .
N1 Zn1 O1 C1 57.3(5) . .
N4 Zn1 O1 C1 -63.1(5) 2_545 .
C29 C30 O12 C34 -179.4(7) . .
C31 C30 O12 C34 1.4(11) . .
Zn2 O8 C26 O9 -7.4(8) . .
Zn2 O8 C26 C28 171.4(4) . .
C29 C28 C26 O9 5.0(9) . .
C33 C28 C26 O9 -174.1(5) . .
C29 C28 C26 O8 -173.9(5) . .
C33 C28 C26 O8 7.1(8) . .
O8 Zn2 N5 C42 6.1(5) . .
O11 Zn2 N5 C42 118.2(5) 4_566 .
N8 Zn2 N5 C42 -105.0(5) 2_646 .
O8 Zn2 N5 C43 -170.3(6) . .
O11 Zn2 N5 C43 -58.2(6) 4_566 .
N8 Zn2 N5 C43 78.6(6) 2_646 .
C43 N5 C42 N6 -0.2(7) . .
Zn2 N5 C42 N6 -177.2(4) . .
C44 N6 C42 N5 -0.9(7) . .
C45 N6 C42 N5 178.9(5) . .
O3 Zn1 N1 C19 131.6(5) 4_565 .
O1 Zn1 N1 C19 -101.4(5) . .
N4 Zn1 N1 C19 19.4(6) 2_545 .
O3 Zn1 N1 C17 -49.6(6) 4_565 .
O1 Zn1 N1 C17 77.3(5) . .
N4 Zn1 N1 C17 -161.8(5) 2_545 .
C24 N3 C23 N4 2.9(8) . .
C22 N3 C23 N4 -179.7(6) . .
O5 C5 C6 C7 -177.4(6) . .
C4 C5 C6 C7 0.9(10) . .
C8 C7 C6 C5 -2.0(9) . .
C1 C7 C6 C5 178.0(6) . .
C42 N6 C45 C46 -79.4(7) . .
C44 N6 C45 C46 100.3(7) . .
Zn1 O3 C2 O4 -4.6(8) 4_566 .
Zn1 O3 C2 C3 176.1(3) 4_566 .
C4 C3 C2 O4 1.1(8) . .
C8 C3 C2 O4 -178.9(5) . .
C4 C3 C2 O3 -179.6(5) . .
C8 C3 C2 O3 0.5(8) . .
C6 C5 O5 C9 -165.0(7) . .
C4 C5 O5 C9 16.7(11) . .
Zn1 O1 C1 O2 -3.5(9) . .
Zn1 O1 C1 C7 178.7(4) . .
C6 C7 C1 O2 -177.4(6) . .
C8 C7 C1 O2 2.6(9) . .
C6 C7 C1 O1 0.4(8) . .
C8 C7 C1 O1 -179.6(5) . .
C50 N7 C47 C46 99.1(7) . .
C48 N7 C47 C46 -81.2(8) . .
O12 C30 C31 C32 -179.7(6) . .
C29 C30 C31 C32 1.2(10) . .
C33 C32 C31 C30 -1.9(9) . .
C27 C32 C31 C30 178.4(6) . .
N3 C23 N4 C25 -1.5(8) . .
N3 C23 N4 Zn1 173.2(4) . 2
C50 N8 C49 C48 0.1(7) . .
Zn2 N8 C49 C48 176.9(4) 2_656 .
C30 O12 C34 C35 170.6(7) . .
C36 C35 C34 O12 -88.5(10) . .
C40 C35 C34 O12 90.5(9) . .
N6 C45 C46 C47 177.4(5) . .
N7 C47 C46 C45 73.9(7) . .
C19 N2 C18 C17 -0.5(8) . .
C20 N2 C18 C17 175.9(6) . .
C12 C11 C10 C15 0.3(11) . .
C16 C11 C10 C15 179.6(9) . .
C12 C11 C10 C9 -179.1(7) . .
C16 C11 C10 C9 0.3(12) . .
C17 N1 C19 N2 0.4(7) . .
Zn1 N1 C19 N2 179.4(4) . .
C18 N2 C19 N1 0.0(8) . .
C20 N2 C19 N1 -176.5(6) . .
N8 C49 C48 N7 -0.2(7) . .
C50 N7 C48 C49 0.2(7) . .
C47 N7 C48 C49 -179.6(6) . .
C49 N8 C50 N7 0.0(6) . .
Zn2 N8 C50 N7 -177.1(3) 2_656 .
C48 N7 C50 N8 -0.1(7) . .
C47 N7 C50 N8 179.7(5) . .
C5 O5 C9 C10 167.7(6) . .
C15 C10 C9 O5 -4.5(10) . .
C11 C10 C9 O5 174.9(7) . .
C19 N2 C20 C21 -99.0(7) . .
C18 N2 C20 C21 85.2(8) . .
C24 N3 C22 C21 -27.5(10) . .
C23 N3 C22 C21 155.8(6) . .
N2 C18 C17 N1 0.7(8) . .
C19 N1 C17 C18 -0.7(7) . .
Zn1 N1 C17 C18 -179.7(5) . .
C42 N5 C43 C44 1.1(8) . .
Zn2 N5 C43 C44 178.1(5) . .
C12 C11 C16 O6 -153.6(11) . .
C10 C11 C16 O6 27.1(17) . .
C12 C11 C16 O7 46.7(13) . .
C10 C11 C16 O7 -132.6(9) . .
C12 C11 C16 O7' -61.4(15) . .
C10 C11 C16 O7' 119.3(12) . .
N2 C20 C21 C22 -173.4(6) . .
N3 C22 C21 C20 -179.0(6) . .
C15 C14 C13 C12 0.1(15) . .
N5 C43 C44 N6 -1.7(9) . .
C42 N6 C44 C43 1.6(8) . .
C45 N6 C44 C43 -178.2(6) . .
C23 N4 C25 C24 -0.5(10) . .
Zn1 N4 C25 C24 -175.4(6) 2 .
C11 C10 C15 C14 0.5(14) . .
C9 C10 C15 C14 179.8(8) . .
C13 C14 C15 C10 -0.7(15) . .
C36 C35 C40 C39 -0.4(13) . .
C34 C35 C40 C39 -179.4(8) . .
C36 C35 C40 C41 -175.2(10) . .
C34 C35 C40 C41 5.8(14) . .
O13 C41 C40 C35 -31.3(17) . .
O14 C41 C40 C35 151.6(9) . .
O13 C41 C40 C39 153.7(12) . .
O14 C41 C40 C39 -23.4(15) . .
N4 C25 C24 N3 2.3(11) . .
C23 N3 C24 C25 -3.0(9) . .
C22 N3 C24 C25 179.7(7) . .
C10 C11 C12 C13 -0.8(12) . .
C16 C11 C12 C13 179.9(10) . .
C14 C13 C12 C11 0.6(15) . .
C35 C40 C39 C38 2.7(16) . .
C41 C40 C39 C38 177.7(11) . .
C40 C35 C36 C37 -0.2(15) . .
C34 C35 C36 C37 179.0(8) . .
C35 C36 C37 C38 -1.6(18) . .
C40 C39 C38 C37 -4.4(19) . .
C36 C37 C38 C39 4(2) . .
