#------------------------------------------------------------------------------
#$Date: 2017-04-04 05:52:26 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227965.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_7227965
loop_
_publ_author_name
'Chen, Dong-Hui'
'Lin, Ling'
'Sheng, Tianlu'
'Wen, Yuehong'
'Hu, Shengmin'
'Fu, Ruibiao'
'Zhuo, Chao'
'Li, Haoran'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, structures and luminescence properties of five coordination
 polymers based on designed 2,7-bis(4-benzoic acid)-N-(4-benzoic acid)
 carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00361G
_journal_year                    2017
_chemical_formula_sum            'C91 H94 N8 O19 Zn3'
_chemical_formula_weight         1799.85
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.169(2)
_cell_angle_beta                 104.186(3)
_cell_angle_gamma                101.157(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8042(4)
_cell_length_b                   16.9788(4)
_cell_length_c                   17.5636(6)
_cell_measurement_reflns_used    11747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4320
_cell_measurement_theta_min      3.4550
_cell_volume                     4098.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29395
_diffrn_reflns_theta_full        74.66
_diffrn_reflns_theta_max         74.66
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         30025
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81624
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.157
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         16234
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+17.9645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                12752
_reflns_number_total             16234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00361g2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227965
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
Zn1 Zn -0.31973(5) 0.13431(4) 0.38993(4) 0.02435(17) Uani 1 1 d .
Zn2 Zn 0.11706(4) 0.11515(4) 0.20931(3) 0.01749(15) Uani 1 1 d .
Zn3 Zn -0.02234(4) 0.07528(4) 0.33571(4) 0.02193(16) Uani 1 1 d D
O1 O -0.0483(3) 0.8022(2) 0.8267(2) 0.0291(8) Uani 1 1 d .
O2 O 0.0354(3) 0.8601(3) 0.7539(3) 0.0391(10) Uani 1 1 d .
O3 O -0.1888(3) 0.1916(3) 0.4510(2) 0.0349(9) Uani 1 1 d .
O4 O -0.0868(3) 0.1561(2) 0.3860(2) 0.0320(8) Uani 1 1 d .
O5 O 0.6415(3) 1.0484(2) 1.2935(2) 0.0320(8) Uani 1 1 d .
O6 O 0.7387(3) 0.9797(2) 1.3561(2) 0.0319(8) Uani 1 1 d .
O7 O 0.3655(3) 0.7707(2) 0.6394(2) 0.0330(8) Uani 1 1 d .
O8 O 0.5104(3) 0.8529(2) 0.6601(3) 0.0353(9) Uani 1 1 d .
O9 O 0.1157(2) 0.1028(2) 0.3957(2) 0.0242(7) Uani 1 1 d .
O10 O 0.2009(2) 0.1583(2) 0.31942(19) 0.0226(7) Uani 1 1 d .
O11 O 1.0469(2) 1.0010(2) 1.1678(2) 0.0240(7) Uani 1 1 d .
O12 O 0.9624(3) 0.9708(2) 1.2542(2) 0.0283(8) Uani 1 1 d .
O13 O -0.3546(3) 0.0841(2) 0.4763(2) 0.0328(8) Uani 1 1 d .
O14 O -0.0753(3) 0.0021(2) 0.4029(2) 0.0302(8) Uani 1 1 d D
H14 H -0.123(3) 0.006(2) 0.421(4) 0.045 Uiso 1 1 d D
O15 O 0.2128(2) 0.1251(2) 0.14764(19) 0.0228(7) Uani 1 1 d .
N1 N 0.2821(3) 0.6041(3) 0.8606(3) 0.0290(9) Uani 1 1 d .
N2 N 0.6249(3) 0.5406(2) 0.7850(2) 0.0213(8) Uani 1 1 d .
N4 N 0.3525(3) 0.1180(3) 0.1222(3) 0.0263(9) Uani 1 1 d .
N8 N -0.3987(4) 0.0561(3) 0.5827(3) 0.0398(12) Uani 1 1 d .
C1 C 0.0213(4) 0.8091(3) 0.7962(3) 0.0272(10) Uani 1 1 d .
C89 C -0.3908(4) 0.1020(4) 0.5315(3) 0.0363(13) Uani 1 1 d .
C2 C 0.0900(4) 0.7555(3) 0.8134(3) 0.0256(10) Uani 1 1 d .
C3 C 0.0773(5) 0.6997(5) 0.8614(4) 0.0475(17) Uani 1 1 d .
H3 H 0.0261 0.6958 0.8837 0.057 Uiso 1 1 calc R
C90 C -0.4399(6) 0.0710(5) 0.6494(4) 0.0492(16) Uani 1 1 d .
H3EA H -0.3899 0.1008 0.6971 0.074 Uiso 1 1 calc R
H3EB H -0.4704 0.0194 0.6583 0.074 Uiso 1 1 calc R
H3EC H -0.4864 0.1028 0.6367 0.074 Uiso 1 1 calc R
C4 C 0.1404(5) 0.6491(5) 0.8768(4) 0.0478(17) Uani 1 1 d .
H4 H 0.1309 0.6113 0.9087 0.057 Uiso 1 1 calc R
C5 C 0.2169(4) 0.6556(3) 0.8445(3) 0.0271(10) Uani 1 1 d .
C6 C 0.2301(4) 0.7114(4) 0.7962(4) 0.0365(13) Uani 1 1 d .
H6 H 0.2817 0.7155 0.7744 0.044 Uiso 1 1 calc R
C7 C 0.1666(4) 0.7613(4) 0.7802(4) 0.0344(12) Uani 1 1 d .
H7 H 0.1754 0.7984 0.7474 0.041 Uiso 1 1 calc R
C91 C -0.3685(8) -0.0198(6) 0.5720(6) 0.077(3) Uani 1 1 d .
H7CA H -0.3705 -0.0370 0.5167 0.116 Uiso 1 1 calc R
H7CB H -0.4108 -0.0614 0.5865 0.116 Uiso 1 1 calc R
H7CC H -0.3041 -0.0114 0.6056 0.116 Uiso 1 1 calc R
C8 C 0.2700(4) 0.5244(3) 0.8172(3) 0.0262(10) Uani 1 1 d .
C88 C -0.4145(9) 0.1849(7) 0.5464(5) 0.086(3) Uani 1 1 d .
H88B H -0.4486 0.1949 0.4963 0.104 Uiso 1 1 calc R
H88C H -0.3561 0.2271 0.5697 0.104 Uiso 1 1 calc R
H88A H -0.4537 0.1851 0.5825 0.104 Uiso 1 1 calc R
C9 C 0.1918(4) 0.4761(3) 0.7549(3) 0.0299(11) Uani 1 1 d .
H9 H 0.1367 0.4946 0.7375 0.036 Uiso 1 1 calc R
C10 C 0.1992(4) 0.3988(3) 0.7193(3) 0.0270(10) Uani 1 1 d .
C11 C 0.2832(4) 0.3716(3) 0.7470(3) 0.0262(10) Uani 1 1 d .
H11 H 0.2870 0.3200 0.7226 0.031 Uiso 1 1 calc R
C12 C 0.3600(3) 0.4199(3) 0.8094(3) 0.0244(10) Uani 1 1 d .
H12 H 0.4145 0.4009 0.8275 0.029 Uiso 1 1 calc R
C13 C 0.3543(3) 0.4980(3) 0.8449(3) 0.0228(9) Uani 1 1 d .
C14 C 0.4199(3) 0.5641(3) 0.9066(3) 0.0227(9) Uani 1 1 d .
C15 C 0.5137(3) 0.5755(3) 0.9548(3) 0.0237(10) Uani 1 1 d .
H15 H 0.5472 0.5352 0.9478 0.028 Uiso 1 1 calc R
C16 C 0.5561(3) 0.6468(3) 1.0126(3) 0.0239(10) Uani 1 1 d .
H16 H 0.6187 0.6542 1.0444 0.029 Uiso 1 1 calc R
C17 C 0.5067(3) 0.7093(3) 1.0250(3) 0.0226(9) Uani 1 1 d .
C18 C 0.4146(3) 0.7005(3) 0.9740(3) 0.0234(9) Uani 1 1 d .
H18 H 0.3822 0.7420 0.9789 0.028 Uiso 1 1 calc R
C19 C 0.3730(3) 0.6279(3) 0.9157(3) 0.0241(10) Uani 1 1 d .
C20 C 0.1206(4) 0.3457(3) 0.6504(3) 0.0294(11) Uani 1 1 d .
C21 C 0.0244(4) 0.3381(4) 0.6472(4) 0.0429(15) Uani 1 1 d .
H21 H 0.0084 0.3666 0.6898 0.051 Uiso 1 1 calc R
C22 C -0.0477(4) 0.2890(4) 0.5818(4) 0.0418(15) Uani 1 1 d .
H22 H -0.1115 0.2850 0.5808 0.050 Uiso 1 1 calc R
C23 C -0.0260(4) 0.2452(3) 0.5174(3) 0.0267(10) Uani 1 1 d .
C24 C 0.0696(4) 0.2518(4) 0.5209(3) 0.0335(12) Uani 1 1 d .
H24 H 0.0854 0.2225 0.4786 0.040 Uiso 1 1 calc R
C25 C 0.1422(4) 0.3010(4) 0.5862(4) 0.0347(12) Uani 1 1 d .
H25 H 0.2060 0.3044 0.5873 0.042 Uiso 1 1 calc R
C26 C -0.1054(4) 0.1926(3) 0.4460(3) 0.0257(10) Uani 1 1 d .
C27 C 0.5516(3) 0.7819(3) 1.0924(3) 0.0223(9) Uani 1 1 d .
C28 C 0.6455(4) 0.7934(3) 1.1416(3) 0.0306(11) Uani 1 1 d .
H28 H 0.6819 0.7568 1.1294 0.037 Uiso 1 1 calc R
C29 C 0.6850(4) 0.8581(4) 1.2080(3) 0.0318(11) Uani 1 1 d .
H29 H 0.7465 0.8632 1.2409 0.038 Uiso 1 1 calc R
C30 C 0.6337(4) 0.9154(3) 1.2262(3) 0.0261(10) Uani 1 1 d .
C31 C 0.5419(4) 0.9061(3) 1.1770(3) 0.0257(10) Uani 1 1 d .
H31 H 0.5074 0.9448 1.1877 0.031 Uiso 1 1 calc R
C32 C 0.5008(4) 0.8400(3) 1.1120(3) 0.0252(10) Uani 1 1 d .
H32 H 0.4383 0.8340 1.0809 0.030 Uiso 1 1 calc R
C33 C 0.6754(4) 0.9859(3) 1.2971(3) 0.0270(10) Uani 1 1 d .
C34 C 0.4583(4) 0.7874(3) 0.6620(3) 0.0272(10) Uani 1 1 d .
C35 C 0.5011(4) 0.7217(3) 0.6930(3) 0.0234(9) Uani 1 1 d .
C36 C 0.4439(3) 0.6505(3) 0.7022(3) 0.0242(10) Uani 1 1 d .
H36 H 0.3776 0.6430 0.6883 0.029 Uiso 1 1 calc R
C37 C 0.4847(3) 0.5908(3) 0.7318(3) 0.0226(9) Uani 1 1 d .
H37 H 0.4459 0.5438 0.7382 0.027 Uiso 1 1 calc R
C38 C 0.5838(3) 0.6010(3) 0.7519(3) 0.0207(9) Uani 1 1 d .
C39 C 0.6419(3) 0.6716(3) 0.7420(3) 0.0229(9) Uani 1 1 d .
H39 H 0.7081 0.6784 0.7546 0.028 Uiso 1 1 calc R
C40 C 0.6003(3) 0.7319(3) 0.7132(3) 0.0228(9) Uani 1 1 d .
H40 H 0.6391 0.7793 0.7074 0.027 Uiso 1 1 calc R
C41 C 0.5845(3) 0.4554(3) 0.7607(3) 0.0199(9) Uani 1 1 d .
C42 C 0.5165(3) 0.4120(3) 0.6890(3) 0.0210(9) Uani 1 1 d .
H42 H 0.4919 0.4389 0.6495 0.025 Uiso 1 1 calc R
C43 C 0.4861(3) 0.3263(3) 0.6782(3) 0.0188(9) Uani 1 1 d .
C44 C 0.5249(3) 0.2871(3) 0.7393(3) 0.0200(9) Uani 1 1 d .
H44 H 0.5036 0.2305 0.7324 0.024 Uiso 1 1 calc R
C45 C 0.5946(3) 0.3319(3) 0.8097(3) 0.0202(9) Uani 1 1 d .
H45 H 0.6207 0.3052 0.8488 0.024 Uiso 1 1 calc R
C46 C 0.6246(3) 0.4162(3) 0.8211(3) 0.0188(9) Uani 1 1 d .
C47 C 0.6920(3) 0.4806(3) 0.8859(3) 0.0187(9) Uani 1 1 d .
C48 C 0.7481(3) 0.4817(3) 0.9628(3) 0.0204(9) Uani 1 1 d .
H48 H 0.7495 0.4329 0.9802 0.025 Uiso 1 1 calc R
C49 C 0.8014(3) 0.5558(3) 1.0126(3) 0.0217(9) Uani 1 1 d .
H49 H 0.8385 0.5565 1.0639 0.026 Uiso 1 1 calc R
C50 C 0.8011(3) 0.6308(3) 0.9876(3) 0.0196(9) Uani 1 1 d .
C51 C 0.7447(3) 0.6303(3) 0.9107(3) 0.0209(9) Uani 1 1 d .
H51 H 0.7437 0.6791 0.8931 0.025 Uiso 1 1 calc R
C52 C 0.6903(3) 0.5556(3) 0.8614(3) 0.0201(9) Uani 1 1 d .
C53 C 0.4120(3) 0.2784(3) 0.6031(3) 0.0186(9) Uani 1 1 d .
C54 C 0.4032(3) 0.3061(3) 0.5313(3) 0.0229(9) Uani 1 1 d .
H54 H 0.4452 0.3542 0.5306 0.028 Uiso 1 1 calc R
C55 C 0.3326(3) 0.2627(3) 0.4607(3) 0.0232(9) Uani 1 1 d .
H55 H 0.3279 0.2819 0.4135 0.028 Uiso 1 1 calc R
C56 C 0.2692(3) 0.1908(3) 0.4608(3) 0.0191(9) Uani 1 1 d .
C57 C 0.2780(3) 0.1619(3) 0.5320(3) 0.0198(9) Uani 1 1 d .
H57 H 0.2360 0.1137 0.5324 0.024 Uiso 1 1 calc R
C58 C 0.3488(3) 0.2046(3) 0.6016(3) 0.0197(9) Uani 1 1 d .
H58 H 0.3546 0.1841 0.6481 0.024 Uiso 1 1 calc R
C59 C 0.1893(3) 0.1466(3) 0.3864(3) 0.0191(9) Uani 1 1 d .
C60 C 0.8561(3) 0.7110(3) 1.0415(3) 0.0199(9) Uani 1 1 d .
C61 C 0.8958(3) 0.7760(3) 1.0105(3) 0.0212(9) Uani 1 1 d .
H61 H 0.8919 0.7674 0.9561 0.025 Uiso 1 1 calc R
C62 C 0.9408(3) 0.8530(3) 1.0597(3) 0.0214(9) Uani 1 1 d .
H62 H 0.9674 0.8952 1.0380 0.026 Uiso 1 1 calc R
C63 C 0.9466(3) 0.8678(3) 1.1411(3) 0.0205(9) Uani 1 1 d .
C64 C 0.9099(3) 0.8033(3) 1.1735(3) 0.0221(9) Uani 1 1 d .
H64 H 0.9145 0.8123 1.2281 0.027 Uiso 1 1 calc R
C65 C 0.8661(3) 0.7252(3) 1.1246(3) 0.0216(9) Uani 1 1 d .
H65 H 0.8434 0.6822 1.1471 0.026 Uiso 1 1 calc R
C66 C 0.9890(3) 0.9536(3) 1.1925(3) 0.0217(9) Uani 1 1 d .
C71 C 0.2945(4) 0.0293(3) 0.2049(4) 0.0329(12) Uani 1 1 d .
H71A H 0.3392 0.0541 0.2569 0.049 Uiso 1 1 calc R
H71B H 0.3176 -0.0129 0.1779 0.049 Uiso 1 1 calc R
H71C H 0.2331 0.0057 0.2112 0.049 Uiso 1 1 calc R
C72 C 0.2846(3) 0.0935(3) 0.1561(3) 0.0232(9) Uani 1 1 d .
C73 C 0.4413(4) 0.0893(4) 0.1356(4) 0.0406(14) Uani 1 1 d .
H73A H 0.4553 0.0743 0.1869 0.061 Uiso 1 1 calc R
H73B H 0.4934 0.1324 0.1347 0.061 Uiso 1 1 calc R
H73C H 0.4334 0.0423 0.0939 0.061 Uiso 1 1 calc R
C74 C 0.3453(4) 0.1787(4) 0.0727(4) 0.0370(13) Uani 1 1 d .
H74A H 0.2800 0.1831 0.0565 0.055 Uiso 1 1 calc R
H74B H 0.3652 0.1620 0.0259 0.055 Uiso 1 1 calc R
H74C H 0.3860 0.2310 0.1031 0.055 Uiso 1 1 calc R
C87 C -0.0544(5) -0.0761(4) 0.4102(4) 0.0371(12) Uani 1 1 d D
H87A H -0.0995 -0.1185 0.3676 0.056 Uiso 1 1 calc R
H87B H -0.0592 -0.0871 0.4612 0.056 Uiso 1 1 calc R
H87C H 0.0095 -0.0748 0.4066 0.056 Uiso 1 1 calc R
O19 O 0.2917(4) 0.8695(5) 1.0290(5) 0.091(2) Uani 1 1 d U
N3 N 0.2712(5) 0.9445(5) 0.9397(5) 0.070(2) Uani 1 1 d .
C67 C 0.3611(5) 0.9324(6) 0.9220(5) 0.061(2) Uani 1 1 d .
H67A H 0.3487 0.9127 0.8652 0.091 Uiso 1 1 calc R
H67B H 0.3842 0.8929 0.9501 0.091 Uiso 1 1 calc R
H67C H 0.4087 0.9838 0.9393 0.091 Uiso 1 1 calc R
C68 C 0.2194(6) 0.9962(6) 0.8936(6) 0.075(3) Uani 1 1 d .
H68A H 0.2577 1.0518 0.9083 0.112 Uiso 1 1 calc R
H68B H 0.1593 0.9951 0.9055 0.112 Uiso 1 1 calc R
H68C H 0.2076 0.9753 0.8370 0.112 Uiso 1 1 calc R
C69 C 0.2434(7) 0.9108(6) 0.9938(5) 0.072(2) Uani 1 1 d .
C70 C 0.1480(5) 0.9263(7) 1.0042(6) 0.084(3) Uani 1 1 d U
H70A H 0.0972 0.8991 0.9561 0.125 Uiso 1 1 calc R
H70B H 0.1522 0.9843 1.0140 0.125 Uiso 1 1 calc R
H70C H 0.1350 0.9051 1.0489 0.125 Uiso 1 1 calc R
O18 O 0.051(3) -0.390(2) 0.012(2) 0.429(19) Uiso 1 1 d .
N7 N 0.1353(10) -0.3169(9) 0.1500(8) 0.127(4) Uiso 1 1 d D
C75 C 0.1609(16) -0.2453(11) 0.1155(13) 0.182(9) Uiso 1 1 d D
H75A H 0.1043 -0.2270 0.0944 0.273 Uiso 1 1 calc R
H75B H 0.1886 -0.2603 0.0729 0.273 Uiso 1 1 calc R
H75C H 0.2066 -0.2017 0.1565 0.273 Uiso 1 1 calc R
C76 C 0.1766(15) -0.3120(12) 0.2360(9) 0.173(8) Uiso 1 1 d D
H76A H 0.1344 -0.2945 0.2652 0.259 Uiso 1 1 calc R
H76B H 0.2380 -0.2730 0.2549 0.259 Uiso 1 1 calc R
H76C H 0.1845 -0.3651 0.2442 0.259 Uiso 1 1 calc R
C77 C 0.0758(16) -0.3897(12) 0.0986(14) 0.186(9) Uiso 1 1 d D
C78 C 0.056(2) -0.4661(14) 0.1313(16) 0.34(2) Uiso 1 1 d D
H78A H 0.0499 -0.4514 0.1846 0.411 Uiso 1 1 calc R
H78C H 0.1079 -0.4925 0.1330 0.411 Uiso 1 1 calc R
H78B H -0.0027 -0.5030 0.0971 0.411 Uiso 1 1 calc R
O16 O 0.3838(13) -0.4857(11) 0.4719(14) 0.249(10) Uani 1 1 d .
N5 N 0.2661(8) -0.4572(6) 0.5228(6) 0.114(4) Uani 1 1 d D
C79 C 0.302(2) -0.3726(16) 0.4358(17) 0.247(13) Uani 1 1 d DU
H79A H 0.3166 -0.3240 0.4774 0.297 Uiso 1 1 calc R
H79C H 0.2348 -0.3864 0.4074 0.297 Uiso 1 1 calc R
H79B H 0.3390 -0.3627 0.3990 0.297 Uiso 1 1 calc R
C80 C 0.3262(15) -0.4432(15) 0.4732(13) 0.171(8) Uani 1 1 d DU
C81 C 0.1965(10) -0.4104(10) 0.5363(10) 0.125(5) Uani 1 1 d DU
H81A H 0.1441 -0.4453 0.5473 0.187 Uiso 1 1 calc R
H81B H 0.1727 -0.3901 0.4893 0.187 Uiso 1 1 calc R
H81C H 0.2270 -0.3649 0.5814 0.187 Uiso 1 1 calc R
C82 C 0.2829(11) -0.5257(7) 0.5627(7) 0.123(5) Uani 1 1 d DU
H82A H 0.2776 -0.5131 0.6165 0.185 Uiso 1 1 calc R
H82B H 0.3460 -0.5330 0.5646 0.185 Uiso 1 1 calc R
H82C H 0.2359 -0.5754 0.5330 0.185 Uiso 1 1 calc R
O17 O 0.0423(8) -0.4987(6) 0.2913(7) 0.128(3) Uani 1 1 d U
N6 N 0.0771(5) -0.5975(4) 0.3537(4) 0.0660(18) Uani 1 1 d D
C83 C 0.1293(8) -0.6600(6) 0.3668(5) 0.080(3) Uani 1 1 d D
H83B H 0.1964 -0.6345 0.3910 0.096 Uiso 1 1 calc R
H83C H 0.1208 -0.6961 0.3163 0.096 Uiso 1 1 calc R
H83A H 0.1055 -0.6911 0.4020 0.096 Uiso 1 1 calc R
C84 C 0.0031(7) -0.5888(6) 0.3927(5) 0.070(2) Uani 1 1 d D
H84A H 0.0258 -0.5911 0.4482 0.105 Uiso 1 1 calc R
H84B H -0.0531 -0.6327 0.3665 0.105 Uiso 1 1 calc R
H84C H -0.0126 -0.5370 0.3891 0.105 Uiso 1 1 calc R
C85 C 0.0917(10) -0.5504(9) 0.3048(9) 0.106(4) Uani 1 1 d DU
C86 C 0.1759(12) -0.5573(12) 0.2715(12) 0.152(6) Uani 1 1 d DU
H86A H 0.1536 -0.5958 0.2206 0.228 Uiso 1 1 calc R
H86B H 0.2222 -0.5759 0.3085 0.228 Uiso 1 1 calc R
H86C H 0.2053 -0.5044 0.2644 0.228 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 O3 126.33(16) 1_444 .
O5 Zn1 O7 107.54(16) 1_444 2_566
O3 Zn1 O7 98.27(17) . 2_566
O5 Zn1 O13 107.44(17) 1_444 .
O3 Zn1 O13 96.91(18) . .
O7 Zn1 O13 121.52(17) 2_566 .
O11 Zn2 O10 123.71(15) 1_444 .
O11 Zn2 O1 115.88(15) 1_444 2_566
O10 Zn2 O1 110.09(15) . 2_566
O11 Zn2 O15 101.70(14) 1_444 .
O10 Zn2 O15 100.72(14) . .
O1 Zn2 O15 99.75(15) 2_566 .
O9 Zn3 O14 99.26(15) . .
O9 Zn3 O4 109.33(15) . .
O14 Zn3 O4 84.00(16) . .
O9 Zn3 O12 102.86(15) . 1_444
O14 Zn3 O12 87.14(15) . 1_444
O4 Zn3 O12 147.57(16) . 1_444
O9 Zn3 O2 107.00(17) . 2_566
O14 Zn3 O2 153.52(17) . 2_566
O4 Zn3 O2 84.21(16) . 2_566
O12 Zn3 O2 90.23(16) 1_444 2_566
C1 O1 Zn2 104.9(3) . 2_566
C1 O2 Zn3 164.1(4) . 2_566
C26 O3 Zn1 137.8(3) . .
C26 O4 Zn3 150.9(4) . .
C33 O5 Zn1 117.3(3) . 1_666
C34 O7 Zn1 111.0(3) . 2_566
C59 O9 Zn3 133.0(3) . .
C59 O10 Zn2 131.1(3) . .
C66 O11 Zn2 132.2(3) . 1_666
C66 O12 Zn3 135.4(3) . 1_666
C89 O13 Zn1 137.4(4) . .
C87 O14 Zn3 124.2(3) . .
C72 O15 Zn2 126.7(3) . .
C19 N1 C8 108.3(4) . .
C19 N1 C5 125.8(4) . .
C8 N1 C5 125.6(4) . .
C52 N2 C41 107.6(4) . .
C52 N2 C38 124.5(4) . .
C41 N2 C38 124.7(4) . .
C72 N4 C74 121.5(4) . .
C72 N4 C73 122.4(5) . .
C74 N4 C73 116.1(4) . .
C89 N8 C91 118.1(5) . .
C89 N8 C90 126.4(6) . .
C91 N8 C90 115.4(6) . .
O2 C1 O1 122.1(5) . .
O2 C1 C2 119.2(5) . .
O1 C1 C2 118.7(5) . .
O13 C89 N8 121.8(6) . .
O13 C89 C88 119.4(6) . .
N8 C89 C88 118.3(6) . .
C3 C2 C7 119.6(5) . .
C3 C2 C1 120.5(5) . .
C7 C2 C1 119.9(5) . .
C2 C3 C4 120.7(6) . .
C5 C4 C3 119.7(6) . .
C4 C5 C6 120.0(5) . .
C4 C5 N1 119.8(5) . .
C6 C5 N1 120.2(5) . .
C5 C6 C7 120.4(5) . .
C2 C7 C6 119.7(5) . .
C9 C8 N1 128.9(5) . .
C9 C8 C13 122.5(5) . .
N1 C8 C13 108.6(4) . .
C8 C9 C10 117.5(5) . .
C9 C10 C11 120.3(5) . .
C9 C10 C20 120.5(5) . .
C11 C10 C20 119.2(5) . .
C12 C11 C10 121.5(5) . .
C11 C12 C13 118.8(4) . .
C12 C13 C8 119.2(5) . .
C12 C13 C14 133.7(4) . .
C8 C13 C14 107.1(4) . .
C15 C14 C19 118.9(5) . .
C15 C14 C13 134.0(5) . .
C19 C14 C13 107.2(4) . .
C16 C15 C14 119.5(4) . .
C15 C16 C17 121.6(4) . .
C18 C17 C16 119.2(5) . .
C18 C17 C27 120.7(4) . .
C16 C17 C27 120.0(4) . .
C19 C18 C17 118.2(4) . .
N1 C19 C18 128.6(5) . .
N1 C19 C14 108.9(4) . .
C18 C19 C14 122.4(4) . .
C21 C20 C25 118.1(5) . .
C21 C20 C10 122.0(5) . .
C25 C20 C10 119.9(5) . .
C22 C21 C20 121.0(5) . .
C21 C22 C23 120.8(5) . .
C24 C23 C22 118.3(5) . .
C24 C23 C26 121.5(5) . .
C22 C23 C26 120.2(5) . .
C25 C24 C23 121.2(5) . .
C24 C25 C20 120.6(5) . .
O4 C26 O3 124.3(5) . .
O4 C26 C23 120.8(5) . .
O3 C26 C23 114.9(4) . .
C32 C27 C28 117.1(5) . .
C32 C27 C17 121.5(4) . .
C28 C27 C17 121.3(4) . .
C29 C28 C27 121.2(5) . .
C28 C29 C30 120.8(5) . .
C31 C30 C29 118.7(5) . .
C31 C30 C33 119.8(5) . .
C29 C30 C33 121.5(5) . .
C32 C31 C30 120.8(5) . .
C31 C32 C27 121.3(5) . .
O6 C33 O5 124.1(5) . .
O6 C33 C30 119.5(5) . .
O5 C33 C30 116.3(5) . .
O8 C34 O7 123.9(5) . .
O8 C34 C35 120.5(5) . .
O7 C34 C35 115.5(5) . .
C40 C35 C36 119.1(5) . .
C40 C35 C34 119.5(5) . .
C36 C35 C34 121.5(5) . .
C37 C36 C35 120.7(5) . .
C36 C37 C38 120.1(4) . .
C37 C38 C39 119.8(4) . .
C37 C38 N2 119.5(4) . .
C39 C38 N2 120.7(4) . .
C40 C39 C38 119.7(4) . .
C39 C40 C35 120.5(4) . .
C42 C41 N2 128.1(4) . .
C42 C41 C46 122.4(4) . .
N2 C41 C46 109.5(4) . .
C41 C42 C43 118.0(4) . .
C42 C43 C44 119.7(4) . .
C42 C43 C53 119.3(4) . .
C44 C43 C53 121.0(4) . .
C45 C44 C43 121.0(4) . .
C46 C45 C44 119.7(4) . .
C45 C46 C41 119.1(4) . .
C45 C46 C47 134.3(4) . .
C41 C46 C47 106.6(4) . .
C48 C47 C52 119.2(4) . .
C48 C47 C46 133.8(4) . .
C52 C47 C46 106.9(4) . .
C49 C48 C47 119.3(4) . .
C48 C49 C50 121.6(4) . .
C51 C50 C49 119.5(4) . .
C51 C50 C60 118.5(4) . .
C49 C50 C60 122.0(4) . .
C52 C51 C50 118.6(4) . .
C51 C52 N2 128.6(4) . .
C51 C52 C47 121.9(4) . .
N2 C52 C47 109.5(4) . .
C54 C53 C58 117.9(4) . .
C54 C53 C43 120.5(4) . .
C58 C53 C43 121.6(4) . .
C55 C54 C53 121.1(4) . .
C56 C55 C54 120.1(4) . .
C55 C56 C57 119.3(4) . .
C55 C56 C59 120.4(4) . .
C57 C56 C59 120.2(4) . .
C58 C57 C56 120.4(4) . .
C57 C58 C53 121.1(4) . .
O9 C59 O10 125.4(4) . .
O9 C59 C56 117.4(4) . .
O10 C59 C56 117.1(4) . .
C61 C60 C65 118.1(4) . .
C61 C60 C50 120.8(4) . .
C65 C60 C50 121.0(4) . .
C62 C61 C60 121.1(4) . .
C61 C62 C63 120.7(4) . .
C62 C63 C64 119.1(4) . .
C62 C63 C66 120.0(4) . .
C64 C63 C66 120.8(4) . .
C63 C64 C65 120.5(4) . .
C64 C65 C60 120.5(4) . .
O12 C66 O11 126.8(4) . .
O12 C66 C63 117.1(4) . .
O11 C66 C63 116.2(4) . .
O15 C72 N4 119.8(5) . .
O15 C72 C71 121.0(4) . .
N4 C72 C71 119.2(4) . .
C69 N3 C68 124.3(8) . .
C69 N3 C67 119.1(9) . .
C68 N3 C67 116.6(8) . .
O19 C69 N3 119.4(10) . .
O19 C69 C70 127.1(10) . .
N3 C69 C70 113.5(9) . .
C77 N7 C76 121.7(18) . .
C77 N7 C75 118.6(18) . .
C76 N7 C75 119.7(16) . .
N7 C77 O18 116(2) . .
N7 C77 C78 119.5(19) . .
O18 C77 C78 123(2) . .
C80 N5 C81 125.7(15) . .
C80 N5 C82 111.6(14) . .
C81 N5 C82 122.7(14) . .
O16 C80 N5 117(2) . .
O16 C80 C79 136(2) . .
N5 C80 C79 106.5(19) . .
C85 N6 C83 121.7(8) . .
C85 N6 C84 118.1(8) . .
C83 N6 C84 120.2(8) . .
O17 C85 N6 120.8(10) . .
O17 C85 C86 123.6(13) . .
N6 C85 C86 115.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.933(4) 1_444
Zn1 O3 1.942(4) .
Zn1 O7 1.960(4) 2_566
Zn1 O13 1.980(4) .
Zn2 O11 1.941(3) 1_444
Zn2 O10 1.959(3) .
Zn2 O1 1.981(4) 2_566
Zn2 O15 1.982(3) .
Zn3 O9 1.981(3) .
Zn3 O14 2.024(4) .
Zn3 O4 2.027(4) .
Zn3 O12 2.031(3) 1_444
Zn3 O2 2.049(4) 2_566
O1 C1 1.268(7) .
O1 Zn2 1.981(4) 2_566
O2 C1 1.248(7) .
O2 Zn3 2.049(4) 2_566
O3 C26 1.256(6) .
O4 C26 1.253(6) .
O5 C33 1.263(7) .
O5 Zn1 1.933(4) 1_666
O6 C33 1.249(6) .
O7 C34 1.293(7) .
O7 Zn1 1.960(4) 2_566
O8 C34 1.235(7) .
O9 C59 1.256(6) .
O10 C59 1.271(6) .
O11 C66 1.264(6) .
O11 Zn2 1.941(3) 1_666
O12 C66 1.252(6) .
O12 Zn3 2.031(3) 1_666
O13 C89 1.243(7) .
O14 C87 1.438(7) .
O15 C72 1.267(6) .
N1 C19 1.392(6) .
N1 C8 1.398(7) .
N1 C5 1.431(6) .
N2 C52 1.401(6) .
N2 C41 1.406(6) .
N2 C38 1.421(6) .
N4 C72 1.323(6) .
N4 C74 1.452(7) .
N4 C73 1.469(7) .
N8 C89 1.292(8) .
N8 C91 1.443(9) .
N8 C90 1.456(7) .
C1 C2 1.499(7) .
C89 C88 1.513(10) .
C2 C3 1.382(8) .
C2 C7 1.391(8) .
C3 C4 1.393(8) .
C4 C5 1.380(8) .
C5 C6 1.386(8) .
C6 C7 1.392(8) .
C8 C9 1.392(7) .
C8 C13 1.409(7) .
C9 C10 1.397(7) .
C10 C11 1.413(7) .
C10 C20 1.479(7) .
C11 C12 1.381(7) .
C12 C13 1.399(7) .
C13 C14 1.433(7) .
C14 C15 1.396(7) .
C14 C19 1.404(7) .
C15 C16 1.375(7) .
C16 C17 1.420(7) .
C17 C18 1.401(7) .
C17 C27 1.481(7) .
C18 C19 1.393(7) .
C20 C21 1.392(8) .
C20 C25 1.395(7) .
C21 C22 1.380(8) .
C22 C23 1.392(8) .
C23 C24 1.384(7) .
C23 C26 1.505(7) .
C24 C25 1.382(8) .
C27 C32 1.401(7) .
C27 C28 1.404(7) .
C28 C29 1.385(8) .
C29 C30 1.388(8) .
C30 C31 1.385(7) .
C30 C33 1.493(7) .
C31 C32 1.385(7) .
C34 C35 1.496(7) .
C35 C40 1.392(7) .
C35 C36 1.393(7) .
C36 C37 1.382(7) .
C37 C38 1.391(7) .
C38 C39 1.395(7) .
C39 C40 1.392(7) .
C41 C42 1.392(6) .
C41 C46 1.410(6) .
C42 C43 1.405(6) .
C43 C44 1.413(6) .
C43 C53 1.487(6) .
C44 C45 1.394(6) .
C45 C46 1.379(7) .
C46 C47 1.452(6) .
C47 C48 1.397(6) .
C47 C52 1.410(7) .
C48 C49 1.378(6) .
C49 C50 1.412(7) .
C50 C51 1.401(6) .
C50 C60 1.481(6) .
C51 C52 1.386(6) .
C53 C54 1.401(7) .
C53 C58 1.403(6) .
C54 C55 1.396(6) .
C55 C56 1.388(7) .
C56 C57 1.401(7) .
C56 C59 1.502(6) .
C57 C58 1.383(6) .
C60 C61 1.398(7) .
C60 C65 1.407(6) .
C61 C62 1.386(7) .
C62 C63 1.389(7) .
C63 C64 1.394(7) .
C63 C66 1.509(6) .
C64 C65 1.395(7) .
C71 C72 1.497(7) .
O19 C69 1.225(11) .
N3 C69 1.293(12) .
N3 C68 1.483(11) .
N3 C67 1.483(10) .
C69 C70 1.533(13) .
O18 C77 1.47(4) .
N7 C77 1.397(10) .
N7 C76 1.466(9) .
N7 C75 1.469(9) .
C77 C78 1.507(10) .
O16 C80 1.22(2) .
N5 C80 1.404(10) .
N5 C81 1.458(9) .
N5 C82 1.481(9) .
C79 C80 1.517(10) .
O17 C85 1.261(14) .
N6 C85 1.292(14) .
N6 C83 1.444(7) .
N6 C84 1.445(8) .
C85 C86 1.516(9) .
