#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508398.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_4508398
loop_
_publ_author_name
'Yang, Wei'
'Wang, Chiming'
'Ma, Qi'
'Feng, Xuenan'
'Wang, Hailong'
'Jiang, Jianzhuang'
_publ_section_title
;
 Self-Assembled Zn(II) Coordination Complexes Based on Mixed V-Shaped
 Asymmetric Multicarboxylate and N-Donor Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4695
_journal_paper_doi               10.1021/cg4007372
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C72 H70 N12 O21 Zn3'
_chemical_formula_weight         1635.51
_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                94.475(3)
_cell_angle_beta                 97.521(3)
_cell_angle_gamma                98.646(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5680(4)
_cell_length_b                   13.7987(5)
_cell_length_c                   25.5505(8)
_cell_measurement_reflns_used    7229
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.5494
_cell_measurement_theta_min      2.8755
_cell_volume                     3633.7(2)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;   
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26883
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         12770
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                8630
_reflns_number_total             12770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4007372_si_002.cif
_cod_data_source_block           938864
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508398
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
C1 C 0.2231(5) 0.4334(3) 0.24260(16) 0.0209(10) Uani 1 1 d .
C2 C 0.2007(4) 0.5348(3) 0.14381(15) 0.0176(10) Uani 1 1 d .
C3 C 0.1302(4) 0.5050(3) 0.23470(16) 0.0184(10) Uani 1 1 d .
C4 C 0.1241(4) 0.5536(3) 0.18803(15) 0.0173(10) Uani 1 1 d .
C5 C 0.0367(4) 0.6196(3) 0.18124(16) 0.0199(10) Uani 1 1 d .
C6 C -0.0392(4) 0.6414(3) 0.21924(16) 0.0236(10) Uani 1 1 d .
H6 H -0.0953 0.6868 0.2141 0.028 Uiso 1 1 calc R
C7 C -0.0298(4) 0.5940(3) 0.26525(17) 0.0263(11) Uani 1 1 d .
H7 H -0.0790 0.6086 0.2916 0.032 Uiso 1 1 calc R
C8 C 0.0523(4) 0.5251(3) 0.27228(17) 0.0232(10) Uani 1 1 d .
H8 H 0.0550 0.4920 0.3027 0.028 Uiso 1 1 calc R
C9 C 0.0092(4) 0.7536(3) 0.12758(16) 0.0204(10) Uani 1 1 d .
C10 C 0.0837(4) 0.8277(3) 0.16228(17) 0.0276(11) Uani 1 1 d .
H10 H 0.1390 0.8127 0.1908 0.033 Uiso 1 1 calc R
C11 C 0.0760(5) 0.9252(4) 0.15446(18) 0.0326(12) Uani 1 1 d .
H11 H 0.1244 0.9758 0.1783 0.039 Uiso 1 1 calc R
C12 C -0.0036(5) 0.9469(4) 0.11132(19) 0.0345(13) Uani 1 1 d .
H12 H -0.0075 1.0122 0.1056 0.041 Uiso 1 1 calc R
C13 C -0.0773(4) 0.8717(3) 0.07670(18) 0.0265(11) Uani 1 1 d .
H13 H -0.1300 0.8872 0.0475 0.032 Uiso 1 1 calc R
C14 C -0.0750(4) 0.7731(3) 0.08432(15) 0.0198(10) Uani 1 1 d .
C15 C -0.1617(4) 0.6899(3) 0.04859(16) 0.0208(10) Uani 1 1 d .
C16 C 0.2921(5) 0.0783(3) 0.30209(17) 0.0254(11) Uani 1 1 d .
C17 C 0.4635(5) -0.0307(3) 0.36766(17) 0.0241(11) Uani 1 1 d .
C18 C 0.2372(5) -0.0135(3) 0.32458(16) 0.0247(11) Uani 1 1 d .
C19 C 0.3211(4) -0.0672(3) 0.35291(16) 0.0227(11) Uani 1 1 d .
C20 C 0.2666(5) -0.1561(3) 0.36999(16) 0.0258(11) Uani 1 1 d .
C21 C 0.1358(5) -0.1914(4) 0.35890(19) 0.0357(13) Uani 1 1 d .
H21 H 0.1020 -0.2513 0.3700 0.043 Uiso 1 1 calc R
C22 C 0.0551(5) -0.1367(4) 0.3310(2) 0.0406(14) Uani 1 1 d .
H22 H -0.0334 -0.1594 0.3239 0.049 Uiso 1 1 calc R
C23 C 0.1058(5) -0.0485(3) 0.31385(18) 0.0332(13) Uani 1 1 d .
H23 H 0.0512 -0.0124 0.2949 0.040 Uiso 1 1 calc R
C24 C 0.3143(4) -0.3029(3) 0.40561(17) 0.0254(11) Uani 1 1 d .
C25 C 0.3313(5) -0.3729(4) 0.36666(18) 0.0370(13) Uani 1 1 d .
H25 H 0.3664 -0.3542 0.3368 0.044 Uiso 1 1 calc R
C26 C 0.2951(6) -0.4711(4) 0.3730(2) 0.0467(16) Uani 1 1 d .
H26 H 0.3074 -0.5191 0.3473 0.056 Uiso 1 1 calc R
C27 C 0.2415(6) -0.4987(4) 0.4164(2) 0.0496(17) Uani 1 1 d .
H27 H 0.2168 -0.5652 0.4200 0.060 Uiso 1 1 calc R
C28 C 0.2239(5) -0.4288(4) 0.45477(19) 0.0356(13) Uani 1 1 d .
H28 H 0.1858 -0.4482 0.4839 0.043 Uiso 1 1 calc R
C29 C 0.2624(4) -0.3292(3) 0.45053(17) 0.0253(11) Uani 1 1 d .
C30 C 0.2479(5) -0.2518(3) 0.49307(18) 0.0277(11) Uani 1 1 d .
C31 C 0.5498(4) 0.4050(4) 0.31267(17) 0.0261(11) Uani 1 1 d .
H31 H 0.5300 0.4518 0.2900 0.031 Uiso 1 1 calc R
C32 C 0.5406(5) 0.2730(4) 0.35246(17) 0.0288(12) Uani 1 1 d .
H32 H 0.5119 0.2106 0.3619 0.035 Uiso 1 1 calc R
C33 C 0.6476(5) 0.3328(4) 0.37522(18) 0.0318(12) Uani 1 1 d .
H33 H 0.7065 0.3197 0.4031 0.038 Uiso 1 1 calc R
C34 C 0.7510(5) 0.5066(4) 0.36392(19) 0.0324(12) Uani 1 1 d .
H34A H 0.7460 0.5479 0.3350 0.039 Uiso 1 1 calc R
H34B H 0.8366 0.4882 0.3683 0.039 Uiso 1 1 calc R
C35 C 0.7338(4) 0.5656(3) 0.41437(18) 0.0276(11) Uani 1 1 d .
C36 C 0.8354(5) 0.6352(4) 0.44066(19) 0.0329(12) Uani 1 1 d .
H36 H 0.9165 0.6395 0.4298 0.040 Uiso 1 1 calc R
C37 C 0.8172(5) 0.6982(4) 0.48284(19) 0.0327(12) Uani 1 1 d .
H37 H 0.8857 0.7454 0.4995 0.039 Uiso 1 1 calc R
C38 C 0.6988(5) 0.6918(4) 0.50052(19) 0.0300(12) Uani 1 1 d .
C39 C 0.5994(5) 0.6188(4) 0.47648(19) 0.0320(12) Uani 1 1 d .
H39 H 0.5201 0.6118 0.4890 0.038 Uiso 1 1 calc R
C40 C 0.6167(5) 0.5562(4) 0.4341(2) 0.0328(12) Uani 1 1 d .
H40 H 0.5491 0.5072 0.4185 0.039 Uiso 1 1 calc R
C41 C 0.6761(5) 0.7662(4) 0.54414(19) 0.0366(13) Uani 1 1 d .
H41A H 0.5851 0.7566 0.5480 0.044 Uiso 1 1 calc R
H41B H 0.7250 0.7560 0.5776 0.044 Uiso 1 1 calc R
C42 C 0.6541(5) 0.9088(4) 0.49241(18) 0.0306(12) Uani 1 1 d .
H42 H 0.5748 0.8817 0.4726 0.037 Uiso 1 1 calc R
C43 C 0.8331(5) 1.0073(4) 0.52305(19) 0.0344(13) Uani 1 1 d .
H43 H 0.8999 1.0608 0.5277 0.041 Uiso 1 1 calc R
C44 C 0.8278(5) 0.9279(4) 0.55118(19) 0.0375(13) Uani 1 1 d .
H44 H 0.8891 0.9176 0.5789 0.045 Uiso 1 1 calc R
C45 C 0.3426(4) 0.1343(3) 0.17171(16) 0.0206(10) Uani 1 1 d .
H45 H 0.3844 0.0929 0.1925 0.025 Uiso 1 1 calc R
C46 C 0.2467(5) 0.2533(3) 0.14699(16) 0.0262(11) Uani 1 1 d .
H46 H 0.2097 0.3103 0.1481 0.031 Uiso 1 1 calc R
C47 C 0.2549(5) 0.1974(3) 0.10281(17) 0.0269(11) Uani 1 1 d .
H47 H 0.2249 0.2080 0.0682 0.032 Uiso 1 1 calc R
C48 C 0.3545(5) 0.0431(3) 0.08435(18) 0.0270(11) Uani 1 1 d .
H48A H 0.2853 0.0200 0.0552 0.032 Uiso 1 1 calc R
H48B H 0.3679 -0.0120 0.1046 0.032 Uiso 1 1 calc R
C49 C 0.4767(4) 0.0797(3) 0.06244(16) 0.0213(10) Uani 1 1 d .
C50 C 0.4706(4) 0.1144(3) 0.01256(17) 0.0215(10) Uani 1 1 d .
H50 H 0.3905 0.1161 -0.0070 0.026 Uiso 1 1 calc R
C51 C 0.5821(4) 0.1462(3) -0.00808(17) 0.0238(11) Uani 1 1 d .
H51 H 0.5764 0.1698 -0.0413 0.029 Uiso 1 1 calc R
C52 C 0.7022(4) 0.1435(3) 0.02008(17) 0.0216(10) Uani 1 1 d .
C53 C 0.7087(5) 0.1090(3) 0.07033(18) 0.0279(11) Uani 1 1 d .
H53 H 0.7888 0.1071 0.0899 0.034 Uiso 1 1 calc R
C54 C 0.5965(5) 0.0778(3) 0.09104(17) 0.0277(11) Uani 1 1 d .
H54 H 0.6019 0.0553 0.1245 0.033 Uiso 1 1 calc R
C55 C 0.8226(3) 0.1827(2) -0.00219(12) 0.0256(11) Uani 1 1 d .
H55A H 0.8960 0.1580 0.0159 0.031 Uiso 1 1 calc R
H55B H 0.8129 0.1597 -0.0396 0.031 Uiso 1 1 calc R
C56 C 0.7954(3) 0.3500(2) -0.02823(12) 0.0212(10) Uani 1 1 d R
H56 H 0.7455 0.3285 -0.0610 0.025 Uiso 1 1 calc R
C57 C 0.9126(4) 0.3492(3) 0.04860(16) 0.0187(10) Uani 1 1 d .
H57 H 0.9577 0.3284 0.0783 0.022 Uiso 1 1 d R
C58 C 0.8989(4) 0.4425(3) 0.04038(16) 0.0199(10) Uani 1 1 d .
H58 H 0.9342 0.4981 0.0637 0.024 Uiso 1 1 d R
C59 C 0.4851(4) 0.4665(4) 0.10750(17) 0.0285(11) Uani 1 1 d .
H59 H 0.4632 0.5102 0.1331 0.034 Uiso 1 1 calc R
C60 C 0.4789(4) 0.3710(3) 0.03584(17) 0.0264(11) Uani 1 1 d .
H60 H 0.4518 0.3364 0.0025 0.032 Uiso 1 1 calc R
C61 C 0.5921(4) 0.3696(4) 0.06669(17) 0.0281(11) Uani 1 1 d .
H61 H 0.6563 0.3339 0.0588 0.034 Uiso 1 1 calc R
C62 C 0.7026(4) 0.4560(3) 0.15589(17) 0.0259(11) Uani 1 1 d .
H62A H 0.6765 0.4969 0.1839 0.031 Uiso 1 1 calc R
H62B H 0.7764 0.4934 0.1436 0.031 Uiso 1 1 calc R
C63 C 0.7410(4) 0.3638(3) 0.17768(16) 0.0218(10) Uani 1 1 d .
C64 C 0.8649(4) 0.3448(3) 0.17714(16) 0.0247(11) Uani 1 1 d .
H64 H 0.9240 0.3876 0.1625 0.030 Uiso 1 1 calc R
C65 C 0.9027(4) 0.2617(4) 0.19840(16) 0.0262(11) Uani 1 1 d .
H65 H 0.9868 0.2496 0.1977 0.031 Uiso 1 1 calc R
C66 C 0.8165(4) 0.1973(3) 0.22038(16) 0.0240(11) Uani 1 1 d .
C67 C 0.6903(5) 0.2165(4) 0.22070(17) 0.0289(11) Uani 1 1 d .
H67 H 0.6311 0.1736 0.2353 0.035 Uiso 1 1 calc R
C68 C 0.6530(4) 0.2985(4) 0.19946(17) 0.0287(12) Uani 1 1 d .
H68 H 0.5687 0.3104 0.1997 0.034 Uiso 1 1 calc R
C69 C 0.8585(5) 0.1106(4) 0.24590(17) 0.0328(12) Uani 1 1 d .
H69A H 0.7996 0.0509 0.2313 0.039 Uiso 1 1 calc R
H69B H 0.9443 0.1032 0.2384 0.039 Uiso 1 1 calc R
C70 C 0.9433(5) 0.1952(4) 0.33803(18) 0.0325(12) Uani 1 1 d .
H70 H 1.0145 0.2367 0.3299 0.039 Uiso 1 1 calc R
C71 C 0.9015(5) 0.1920(4) 0.38603(18) 0.0325(12) Uani 1 1 d .
H71 H 0.9397 0.2315 0.4169 0.039 Uiso 1 1 calc R
C72 C 0.7714(5) 0.0833(3) 0.33135(17) 0.0266(11) Uani 1 1 d .
H72 H 0.7030 0.0338 0.3171 0.032 Uiso 1 1 calc R
N1 N 0.4785(4) 0.3185(3) 0.31235(13) 0.0223(9) Uani 1 1 d .
N2 N 0.6551(4) 0.4178(3) 0.34978(14) 0.0268(9) Uani 1 1 d .
N3 N 0.7160(4) 0.8661(3) 0.53137(14) 0.0299(10) Uani 1 1 d .
N4 N 0.7220(4) 0.9952(3) 0.48612(14) 0.0267(9) Uani 1 1 d .
N5 N 0.3013(3) 0.2138(3) 0.19075(13) 0.0196(8) Uani 1 1 d .
N6 N 0.3165(3) 0.1209(3) 0.11852(13) 0.0202(8) Uani 1 1 d .
N7 N 0.8466(3) 0.2909(3) 0.00445(13) 0.0189(8) Uani 1 1 d .
N8 N 0.8245(3) 0.4425(3) -0.00820(13) 0.0198(8) Uani 1 1 d .
N9 N 0.4104(3) 0.4316(3) 0.06155(13) 0.0209(8) Uani 1 1 d .
N10 N 0.5946(3) 0.4303(3) 0.11140(13) 0.0209(8) Uani 1 1 d .
N11 N 0.8596(4) 0.1249(3) 0.30373(14) 0.0271(9) Uani 1 1 d .
N12 N 0.7928(4) 0.1207(3) 0.38152(14) 0.0246(9) Uani 1 1 d .
O1 O 0.1853(3) 0.3577(2) 0.26682(11) 0.0224(7) Uani 1 1 d .
O2 O 0.3288(3) 0.4489(2) 0.22660(11) 0.0245(7) Uani 1 1 d .
O3 O 0.1592(3) 0.4546(2) 0.11368(10) 0.0183(7) Uani 1 1 d .
O4 O 0.2921(3) 0.5981(2) 0.13772(11) 0.0213(7) Uani 1 1 d .
O5 O 0.0202(3) 0.6547(2) 0.13114(11) 0.0244(7) Uani 1 1 d .
O6 O -0.2459(3) 0.6358(2) 0.06700(11) 0.0261(7) Uani 1 1 d .
O7 O -0.1420(3) 0.6821(2) -0.00013(10) 0.0216(7) Uani 1 1 d .
O8 O 0.2256(3) 0.1497(2) 0.30212(12) 0.0294(8) Uani 1 1 d .
O9 O 0.3957(3) 0.0821(2) 0.28395(12) 0.0281(8) Uani 1 1 d .
O10 O 0.4938(3) 0.0457(2) 0.40056(11) 0.0265(8) Uani 1 1 d .
O11 O 0.5415(4) -0.0769(3) 0.34890(15) 0.0454(10) Uani 1 1 d .
O12 O 0.3542(3) -0.2031(2) 0.40059(11) 0.0305(8) Uani 1 1 d .
O13 O 0.1383(3) -0.2358(3) 0.49888(13) 0.0436(9) Uani 1 1 d .
O14 O 0.3524(3) -0.2070(2) 0.52086(11) 0.0286(8) Uani 1 1 d .
O15 O 0.4076(3) 0.7921(2) 0.13666(12) 0.0396(9) Uani 1 1 d D
H15A H 0.3584 0.7448 0.1463 0.059 Uiso 1 1 d RD
H15B H 0.4328 0.8384 0.1612 0.059 Uiso 1 1 d RD
O16 O 0.5038(4) 0.9547(3) 0.21387(13) 0.0451(10) Uani 1 1 d D
H16A H 0.5706 0.9286 0.2221 0.068 Uiso 1 1 d RD
H16B H 0.4670 0.9655 0.2409 0.068 Uiso 1 1 d RD
O17 O 0.5328(3) 0.6101(2) 0.24008(10) 0.0565(12) Uani 1 1 d D
H17A H 0.5532 0.6334 0.2120 0.085 Uiso 1 1 d RD
H17B H 0.4527 0.5864 0.2359 0.085 Uiso 1 1 d RD
O18 O 0.6402(3) 0.7084(2) 0.15369(10) 0.0593(11) Uani 1 1 d RD
H18A H 0.6301 0.7570 0.1322 0.089 Uiso 1 1 d RD
H18B H 0.6688 0.6685 0.1317 0.089 Uiso 1 1 d RD
O19 O 0.7294(4) 0.8712(3) 0.23285(16) 0.0566(11) Uani 1 1 d D
H19A H 0.7183 0.8398 0.2025 0.085 Uiso 1 1 d RD
H19B H 0.7552 0.8351 0.2563 0.085 Uiso 1 1 d RD
O20 O 0.6845(7) 0.7552(5) 0.3163(3) 0.197(5) Uani 1 1 d D
H20A H 0.6060 0.7372 0.3029 0.296 Uiso 1 1 d RD
H20B H 0.7311 0.7174 0.2980 0.296 Uiso 1 1 d RD
O21 O 0.3709(14) 0.7733(10) 0.2579(5) 0.320(7) Uani 1 1 d D
H21A H 0.4254 0.7369 0.2691 0.480 Uiso 1 1 d RD
H21B H 0.3359 0.7943 0.2838 0.480 Uiso 1 1 d RD
Zn3 Zn 0.22639(5) 0.44296(4) 0.043593(18) 0.01897(14) Uani 1 1 d .
Zn1 Zn 0.30945(5) 0.26182(4) 0.267604(18) 0.02009(14) Uani 1 1 d .
Zn2 Zn 0.67388(5) 0.08944(4) 0.434848(19) 0.02306(15) 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
O2 C1 O1 123.8(4) . .
O2 C1 C3 120.0(4) . .
O1 C1 C3 116.1(4) . .
O4 C2 O3 125.8(4) . .
O4 C2 C4 118.8(4) . .
O3 C2 C4 115.3(4) . .
C8 C3 C4 119.6(4) . .
C8 C3 C1 121.5(4) . .
C4 C3 C1 118.9(4) . .
C5 C4 C3 118.1(4) . .
C5 C4 C2 117.8(3) . .
C3 C4 C2 124.1(4) . .
C6 C5 C4 122.3(4) . .
C6 C5 O5 121.5(4) . .
C4 C5 O5 115.8(4) . .
C5 C6 C7 118.5(4) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C8 C7 C6 120.5(4) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C3 C8 C7 120.8(4) . .
C3 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C14 121.9(4) . .
C10 C9 O5 122.0(4) . .
C14 C9 O5 115.9(4) . .
C9 C10 C11 119.6(4) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 119.9(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 119.8(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 121.8(4) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C9 117.0(4) . .
C13 C14 C15 122.3(4) . .
C9 C14 C15 120.7(4) . .
O6 C15 O7 124.7(4) . .
O6 C15 C14 119.6(4) . .
O7 C15 C14 115.7(4) . .
O9 C16 O8 123.4(4) . .
O9 C16 C18 119.6(4) . .
O8 C16 C18 116.9(4) . .
O11 C17 O10 125.0(5) . .
O11 C17 C19 119.5(4) . .
O10 C17 C19 115.5(4) . .
C23 C18 C19 120.5(4) . .
C23 C18 C16 119.8(4) . .
C19 C18 C16 119.5(4) . .
C20 C19 C18 117.6(4) . .
C20 C19 C17 119.5(4) . .
C18 C19 C17 122.8(4) . .
C21 C20 O12 123.4(4) . .
C21 C20 C19 121.9(4) . .
O12 C20 C19 114.7(4) . .
C20 C21 C22 119.3(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 120.2(5) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C18 120.5(4) . .
C22 C23 H23 119.8 . .
C18 C23 H23 119.8 . .
C25 C24 C29 121.5(4) . .
C25 C24 O12 119.4(4) . .
C29 C24 O12 119.1(4) . .
C24 C25 C26 118.7(5) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C27 C26 C25 120.8(5) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 120.3(5) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 120.6(5) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C24 C29 C28 118.1(5) . .
C24 C29 C30 120.6(4) . .
C28 C29 C30 121.3(4) . .
O13 C30 O14 124.8(5) . .
O13 C30 C29 119.0(4) . .
O14 C30 C29 116.2(4) . .
N1 C31 N2 111.8(4) . .
N1 C31 H31 124.1 . .
N2 C31 H31 124.1 . .
C33 C32 N1 109.2(4) . .
C33 C32 H32 125.4 . .
N1 C32 H32 125.4 . .
C32 C33 N2 107.4(4) . .
C32 C33 H33 126.3 . .
N2 C33 H33 126.3 . .
N2 C34 C35 113.5(4) . .
N2 C34 H34A 108.9 . .
C35 C34 H34A 108.9 . .
N2 C34 H34B 108.9 . .
C35 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C40 C35 C36 118.1(5) . .
C40 C35 C34 122.1(4) . .
C36 C35 C34 119.7(4) . .
C37 C36 C35 120.7(5) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C38 C37 C36 120.9(5) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 118.7(5) . .
C37 C38 C41 120.7(5) . .
C39 C38 C41 120.5(5) . .
C40 C39 C38 120.6(5) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C35 120.8(5) . .
C39 C40 H40 119.6 . .
C35 C40 H40 119.6 . .
N3 C41 C38 110.3(4) . .
N3 C41 H41A 109.6 . .
C38 C41 H41A 109.6 . .
N3 C41 H41B 109.6 . .
C38 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
N4 C42 N3 110.6(4) . .
N4 C42 H42 124.7 . .
N3 C42 H42 124.7 . .
C44 C43 N4 108.4(4) . .
C44 C43 H43 125.8 . .
N4 C43 H43 125.8 . .
C43 C44 N3 107.3(4) . .
C43 C44 H44 126.4 . .
N3 C44 H44 126.4 . .
N5 C45 N6 111.3(4) . .
N5 C45 H45 124.4 . .
N6 C45 H45 124.4 . .
C47 C46 N5 109.8(4) . .
C47 C46 H46 125.1 . .
N5 C46 H46 125.1 . .
C46 C47 N6 106.7(4) . .
C46 C47 H47 126.7 . .
N6 C47 H47 126.7 . .
N6 C48 C49 111.4(4) . .
N6 C48 H48A 109.3 . .
C49 C48 H48A 109.3 . .
N6 C48 H48B 109.3 . .
C49 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
C54 C49 C50 118.9(4) . .
C54 C49 C48 120.6(4) . .
C50 C49 C48 120.5(4) . .
C51 C50 C49 120.7(4) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 120.7(4) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C51 C52 C53 118.7(4) . .
C51 C52 C55 119.7(4) . .
C53 C52 C55 121.4(4) . .
C54 C53 C52 120.4(4) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C49 C54 C53 120.6(4) . .
C49 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
N7 C55 C52 110.6(3) . .
N7 C55 H55A 109.5 . .
C52 C55 H55A 109.5 . .
N7 C55 H55B 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 108.1 . .
N8 C56 N7 111.2(3) . .
N8 C56 H56 124.4 . .
N7 C56 H56 124.4 . .
C58 C57 N7 106.4(3) . .
C58 C57 H57 126.8 . .
N7 C57 H57 126.9 . .
C57 C58 N8 109.0(4) . .
C57 C58 H58 125.5 . .
N8 C58 H58 125.5 . .
N10 C59 N9 110.5(4) . .
N10 C59 H59 124.8 . .
N9 C59 H59 124.8 . .
C61 C60 N9 108.8(4) . .
C61 C60 H60 125.6 . .
N9 C60 H60 125.6 . .
C60 C61 N10 107.0(4) . .
C60 C61 H61 126.5 . .
N10 C61 H61 126.5 . .
N10 C62 C63 110.7(4) . .
N10 C62 H62A 109.5 . .
C63 C62 H62A 109.5 . .
N10 C62 H62B 109.5 . .
C63 C62 H62B 109.5 . .
H62A C62 H62B 108.1 . .
C64 C63 C68 119.2(4) . .
C64 C63 C62 119.9(4) . .
C68 C63 C62 120.9(4) . .
C63 C64 C65 120.5(4) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
C66 C65 C64 120.6(4) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 C67 118.9(4) . .
C65 C66 C69 120.9(4) . .
C67 C66 C69 120.2(4) . .
C68 C67 C66 120.4(4) . .
C68 C67 H67 119.8 . .
C66 C67 H67 119.8 . .
C67 C68 C63 120.4(4) . .
C67 C68 H68 119.8 . .
C63 C68 H68 119.8 . .
N11 C69 C66 110.1(4) . .
N11 C69 H69A 109.6 . .
C66 C69 H69A 109.6 . .
N11 C69 H69B 109.6 . .
C66 C69 H69B 109.6 . .
H69A C69 H69B 108.2 . .
C71 C70 N11 106.4(4) . .
C71 C70 H70 126.8 . .
N11 C70 H70 126.8 . .
C70 C71 N12 108.9(4) . .
C70 C71 H71 125.5 . .
N12 C71 H71 125.5 . .
N12 C72 N11 111.8(4) . .
N12 C72 H72 124.1 . .
N11 C72 H72 124.1 . .
C31 N1 C32 105.6(4) . .
C31 N1 Zn1 129.2(3) . .
C32 N1 Zn1 125.1(3) . .
C31 N2 C33 106.0(4) . .
C31 N2 C34 127.1(4) . .
C33 N2 C34 126.6(4) . .
C42 N3 C44 107.6(4) . .
C42 N3 C41 124.6(4) . .
C44 N3 C41 127.3(4) . .
C42 N4 C43 106.1(4) . .
C42 N4 Zn2 127.2(3) . 1_565
C43 N4 Zn2 126.6(3) . 1_565
C45 N5 C46 105.4(4) . .
C45 N5 Zn1 126.7(3) . .
C46 N5 Zn1 127.8(3) . .
C45 N6 C47 106.7(4) . .
C45 N6 C48 125.8(4) . .
C47 N6 C48 127.4(3) . .
C56 N7 C57 107.3(3) . .
C56 N7 C55 126.2(3) . .
C57 N7 C55 126.0(3) . .
C56 N8 C58 106.0(3) . .
C56 N8 Zn3 125.6(2) . 2_665
C58 N8 Zn3 128.4(3) . 2_665
C59 N9 C60 105.7(4) . .
C59 N9 Zn3 125.4(3) . .
C60 N9 Zn3 127.5(3) . .
C59 N10 C61 107.9(3) . .
C59 N10 C62 125.4(4) . .
C61 N10 C62 126.6(4) . .
C72 N11 C70 107.1(4) . .
C72 N11 C69 127.0(4) . .
C70 N11 C69 125.2(4) . .
C72 N12 C71 105.7(4) . .
C72 N12 Zn2 124.8(3) . .
C71 N12 Zn2 129.0(3) . .
C1 O1 Zn1 111.8(3) . .
C2 O3 Zn3 116.6(3) . .
C9 O5 C5 119.3(3) . .
C15 O7 Zn3 116.1(3) . 2_565
C16 O8 Zn1 110.9(3) . .
C17 O10 Zn2 121.1(3) . .
C24 O12 C20 116.4(3) . .
C30 O14 Zn2 112.7(3) . 2_656
H15A O15 H15B 112.4 . .
H16A O16 H16B 110.9 . .
H17A O17 H17B 110.4 . .
H18A O18 H18B 98.2 . .
H19A O19 H19B 110.0 . .
H20A O20 H20B 106.4 . .
H21A O21 H21B 109.1 . .
N9 Zn3 N8 120.47(14) . 2_665
N9 Zn3 O7 106.32(14) . 2_565
N8 Zn3 O7 109.72(12) 2_665 2_565
N9 Zn3 O3 105.26(13) . .
N8 Zn3 O3 104.00(13) 2_665 .
O7 Zn3 O3 110.87(12) 2_565 .
O8 Zn1 O1 104.21(13) . .
O8 Zn1 N1 108.34(13) . .
O1 Zn1 N1 111.20(14) . .
O8 Zn1 N5 106.69(13) . .
O1 Zn1 N5 104.04(13) . .
N1 Zn1 N5 121.05(15) . .
O10 Zn2 O14 98.66(13) . 2_656
O10 Zn2 N4 109.34(14) . 1_545
O14 Zn2 N4 105.09(14) 2_656 1_545
O10 Zn2 N12 111.59(13) . .
O14 Zn2 N12 113.53(15) 2_656 .
N4 Zn2 N12 116.92(15) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.234(5) .
C1 O1 1.294(5) .
C1 C3 1.500(6) .
C2 O4 1.235(5) .
C2 O3 1.282(5) .
C2 C4 1.502(6) .
C3 C8 1.383(6) .
C3 C4 1.412(5) .
C4 C5 1.397(6) .
C5 C6 1.380(6) .
C5 O5 1.402(5) .
C6 C7 1.388(6) .
C6 H6 0.9300 .
C7 C8 1.387(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.373(6) .
C9 C14 1.396(5) .
C9 O5 1.396(5) .
C10 C11 1.388(6) .
C10 H10 0.9300 .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 C13 1.379(6) .
C12 H12 0.9300 .
C13 C14 1.391(6) .
C13 H13 0.9300 .
C14 C15 1.514(6) .
C15 O6 1.240(5) .
C15 O7 1.288(5) .
C16 O9 1.239(6) .
C16 O8 1.293(5) .
C16 C18 1.500(6) .
C17 O11 1.236(6) .
C17 O10 1.270(5) .
C17 C19 1.501(6) .
C18 C23 1.384(6) .
C18 C19 1.404(6) .
C19 C20 1.402(6) .
C20 C21 1.379(6) .
C20 O12 1.400(5) .
C21 C22 1.386(6) .
C21 H21 0.9300 .
C22 C23 1.382(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.380(7) .
C24 C29 1.385(6) .
C24 O12 1.399(5) .
C25 C26 1.380(7) .
C25 H25 0.9300 .
C26 C27 1.366(8) .
C26 H26 0.9300 .
C27 C28 1.370(8) .
C27 H27 0.9300 .
C28 C29 1.390(6) .
C28 H28 0.9300 .
C29 C30 1.503(7) .
C30 O13 1.236(6) .
C30 O14 1.275(5) .
C31 N1 1.310(6) .
C31 N2 1.344(5) .
C31 H31 0.9300 .
C32 C33 1.330(6) .
C32 N1 1.387(5) .
C32 H32 0.9300 .
C33 N2 1.382(5) .
C33 H33 0.9300 .
C34 N2 1.456(6) .
C34 C35 1.517(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C40 1.388(7) .
C35 C36 1.388(7) .
C36 C37 1.383(7) .
C36 H36 0.9300 .
C37 C38 1.377(7) .
C37 H37 0.9300 .
C38 C39 1.383(7) .
C38 C41 1.522(7) .
C39 C40 1.381(7) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 N3 1.455(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N4 1.327(6) .
C42 N3 1.343(5) .
C42 H42 0.9300 .
C43 C44 1.354(7) .
C43 N4 1.387(5) .
C43 H43 0.9300 .
C44 N3 1.361(6) .
C44 H44 0.9300 .
C45 N5 1.322(5) .
C45 N6 1.343(5) .
C45 H45 0.9300 .
C46 C47 1.337(6) .
C46 N5 1.378(5) .
C46 H46 0.9300 .
C47 N6 1.378(5) .
C47 H47 0.9300 .
C48 N6 1.467(5) .
C48 C49 1.508(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C54 1.382(6) .
C49 C50 1.393(6) .
C50 C51 1.379(6) .
C50 H50 0.9300 .
C51 C52 1.382(6) .
C51 H51 0.9300 .
C52 C53 1.401(6) .
C52 C55 1.505(5) .
C53 C54 1.384(6) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 N7 1.469(5) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 N8 1.314(5) .
C56 N7 1.332(4) .
C56 H56 0.9300 .
C57 C58 1.346(6) .
C57 N7 1.375(5) .
C57 H57 0.9300 .
C58 N8 1.380(5) .
C58 H58 0.9300 .
C59 N10 1.323(6) .
C59 N9 1.338(5) .
C59 H59 0.9300 .
C60 C61 1.347(6) .
C60 N9 1.370(6) .
C60 H60 0.9300 .
C61 N10 1.357(6) .
C61 H61 0.9300 .
C62 N10 1.482(5) .
C62 C63 1.516(6) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.375(6) .
C63 C68 1.396(6) .
C64 C65 1.395(6) .
C64 H64 0.9300 .
C65 C66 1.379(6) .
C65 H65 0.9300 .
C66 C67 1.399(6) .
C66 C69 1.504(6) .
C67 C68 1.381(6) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 N11 1.473(5) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.359(7) .
C70 N11 1.378(6) .
C70 H70 0.9300 .
C71 N12 1.381(6) .
C71 H71 0.9300 .
C72 N12 1.322(6) .
C72 N11 1.331(6) .
C72 H72 0.9300 .
N1 Zn1 2.004(4) .
N4 Zn2 1.989(3) 1_565
N5 Zn1 2.010(3) .
N8 Zn3 1.989(3) 2_665
N9 Zn3 1.971(3) .
N12 Zn2 2.000(4) .
O1 Zn1 1.999(3) .
O3 Zn3 2.015(3) .
O7 Zn3 1.997(3) 2_565
O8 Zn1 1.991(3) .
O10 Zn2 1.972(3) .
O14 Zn2 1.979(3) 2_656
O15 H15A 0.8448 .
O15 H15B 0.8442 .
O16 H16A 0.8497 .
O16 H16B 0.8494 .
O17 H17A 0.8481 .
O17 H17B 0.8496 .
O18 H18A 0.9097 .
O18 H18B 0.8691 .
O19 H19A 0.8433 .
O19 H19B 0.8522 .
O20 H20A 0.8477 .
O20 H20B 0.9114 .
O21 H21A 0.8559 .
O21 H21B 0.8519 .
Zn3 N8 1.989(3) 2_665
Zn3 O7 1.997(3) 2_565
Zn2 O14 1.979(3) 2_656
Zn2 N4 1.989(3) 1_545
