#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/05/7200535.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_7200535
loop_
_publ_author_name
'Karmakar, Anirban'
'Baruah, Jubaraj B.'
'Boomi Shankar, R.'
_publ_section_title
;
 Zinc(II) and cobalt(II) complexes of
 (3-carboxymethoxy-naphthalen-2-yloxy)-acetic acid: a structural study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              832
_journal_paper_doi               10.1039/b817416d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C74 H88 N10 O35 Zn4'
_chemical_formula_weight         1939.02
_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                98.390(2)
_cell_angle_beta                 90.784(2)
_cell_angle_gamma                98.487(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3948(5)
_cell_length_b                   17.2622(7)
_cell_length_c                   22.0932(9)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4249.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42586
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.213
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         16377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1317P)²+10.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                10677
_reflns_number_total             16377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817416d.txt
_cod_data_source_block           zndicarpyz_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2018-06-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C148 H176 N20 O70 Zn8'
_cod_original_formula_weight         3878.05
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200535
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.59182(6) 0.13363(4) 0.42929(3) 0.0350(2) Uani 1 1 d . . .
Zn2 Zn 0.90530(6) 0.11002(4) 0.24545(3) 0.0359(2) Uani 1 1 d . . .
Zn3 Zn 0.35462(6) 0.86669(5) 0.25566(3) 0.0368(2) Uani 1 1 d . . .
Zn4 Zn 0.04041(7) 0.85287(5) 0.06644(3) 0.0421(2) Uani 1 1 d . . .
C1 C 0.7813(5) 0.1983(4) 0.5342(3) 0.0364(14) Uani 1 1 d . . .
C2 C 0.8908(5) 0.2583(4) 0.5551(3) 0.0368(14) Uani 1 1 d . . .
H2A H 0.9450 0.2616 0.5218 0.044 Uiso 1 1 calc R . .
H2B H 0.8681 0.3103 0.5671 0.044 Uiso 1 1 calc R . .
C3 C 1.0524(5) 0.2804(4) 0.6277(3) 0.0360(14) Uani 1 1 d . . .
C4 C 1.0971(6) 0.3510(4) 0.6111(3) 0.0389(15) Uani 1 1 d . . .
H4 H 1.0560 0.3715 0.5819 0.047 Uiso 1 1 calc R . .
C5 C 1.2072(6) 0.3948(4) 0.6379(3) 0.0394(15) Uani 1 1 d . . .
C6 C 1.2534(7) 0.4695(4) 0.6214(4) 0.0519(19) Uani 1 1 d . . .
H6 H 1.2110 0.4917 0.5938 0.062 Uiso 1 1 calc R . .
C7 C 1.3600(7) 0.5085(5) 0.6460(4) 0.063(2) Uani 1 1 d . . .
H7 H 1.3912 0.5566 0.6341 0.076 Uiso 1 1 calc R . .
C8 C 1.4242(7) 0.4766(5) 0.6899(4) 0.062(2) Uani 1 1 d . . .
H8 H 1.4951 0.5047 0.7079 0.075 Uiso 1 1 calc R . .
C9 C 1.3804(6) 0.4045(4) 0.7052(4) 0.0509(18) Uani 1 1 d . . .
H9 H 1.4235 0.3826 0.7326 0.061 Uiso 1 1 calc R . .
C10 C 1.2703(6) 0.3623(4) 0.6802(3) 0.0403(15) Uani 1 1 d . . .
C11 C 1.2224(6) 0.2869(4) 0.6959(3) 0.0418(16) Uani 1 1 d . . .
H11 H 1.2643 0.2647 0.7237 0.050 Uiso 1 1 calc R . .
C12 C 1.1170(5) 0.2470(4) 0.6713(3) 0.0339(14) Uani 1 1 d . . .
C13 C 1.1296(6) 0.1327(4) 0.7187(4) 0.0437(16) Uani 1 1 d . . .
H13A H 1.1435 0.1616 0.7599 0.052 Uiso 1 1 calc R . .
H13B H 1.2060 0.1283 0.7008 0.052 Uiso 1 1 calc R . .
C14 C 1.0621(6) 0.0510(4) 0.7210(3) 0.0363(14) Uani 1 1 d . . .
C15 C 0.7226(6) 0.1956(4) 0.3244(3) 0.0354(14) Uani 1 1 d . . .
C16 C 0.7472(6) 0.2682(4) 0.2936(3) 0.0399(15) Uani 1 1 d . . .
H16A H 0.6787 0.2728 0.2686 0.048 Uiso 1 1 calc R . .
H16B H 0.7637 0.3153 0.3241 0.048 Uiso 1 1 calc R . .
C17 C 0.8796(6) 0.3180(4) 0.2210(3) 0.0383(15) Uani 1 1 d . . .
C18 C 0.8334(6) 0.3862(4) 0.2210(3) 0.0399(15) Uani 1 1 d . . .
H18 H 0.7721 0.3971 0.2468 0.048 Uiso 1 1 calc R . .
C19 C 0.8786(6) 0.4409(4) 0.1818(3) 0.0404(15) Uani 1 1 d . . .
C20 C 0.8326(7) 0.5122(5) 0.1799(4) 0.058(2) Uani 1 1 d . . .
H20 H 0.7695 0.5235 0.2042 0.069 Uiso 1 1 calc R . .
C21 C 0.8798(8) 0.5647(5) 0.1429(5) 0.068(2) Uani 1 1 d . . .
H21 H 0.8503 0.6121 0.1426 0.082 Uiso 1 1 calc R . .
C22 C 0.9724(9) 0.5466(5) 0.1055(5) 0.073(3) Uani 1 1 d . . .
H22 H 1.0031 0.5819 0.0797 0.087 Uiso 1 1 calc R . .
C23 C 1.0187(8) 0.4795(5) 0.1058(4) 0.062(2) Uani 1 1 d . . .
H23 H 1.0822 0.4698 0.0813 0.074 Uiso 1 1 calc R . .
C24 C 0.9710(6) 0.4235(4) 0.1434(3) 0.0430(16) Uani 1 1 d . . .
C25 C 1.0161(6) 0.3518(4) 0.1430(3) 0.0437(16) Uani 1 1 d . . .
H25 H 1.0767 0.3401 0.1171 0.052 Uiso 1 1 calc R . .
C26 C 0.9711(6) 0.2989(4) 0.1808(3) 0.0384(15) Uani 1 1 d . . .
C27 C 1.0893(6) 0.2014(4) 0.1432(3) 0.0436(16) Uani 1 1 d . . .
H27A H 1.1668 0.2324 0.1542 0.052 Uiso 1 1 calc R . .
H27B H 1.0673 0.2087 0.1021 0.052 Uiso 1 1 calc R . .
C28 C 1.0947(6) 0.1147(4) 0.1451(3) 0.0387(15) Uani 1 1 d . . .
C29 C 0.3519(8) 0.2800(6) 0.5159(4) 0.066(2) Uani 1 1 d . . .
H29 H 0.2905 0.2875 0.5424 0.079 Uiso 1 1 calc R . .
C30 C 0.4193(9) 0.3362(6) 0.4922(5) 0.075(3) Uani 1 1 d . . .
H30 H 0.4156 0.3903 0.4986 0.089 Uiso 1 1 calc R . .
C31 C 0.4976(8) 0.2966(5) 0.4551(4) 0.066(2) Uani 1 1 d . . .
H31 H 0.5555 0.3207 0.4317 0.079 Uiso 1 1 calc R . .
C32 C 1.2287(7) 0.1679(5) 0.3423(4) 0.055(2) Uani 1 1 d . . .
H32 H 1.2995 0.1523 0.3537 0.066 Uiso 1 1 calc R . .
C33 C 1.1997(8) 0.2411(6) 0.3557(4) 0.068(2) Uani 1 1 d . . .
H33 H 1.2446 0.2858 0.3781 0.082 Uiso 1 1 calc R . .
C34 C 1.0885(8) 0.2349(5) 0.3286(4) 0.065(2) Uani 1 1 d . . .
H34 H 1.0458 0.2769 0.3293 0.077 Uiso 1 1 calc R . .
C35 C 0.1930(6) 0.8023(4) -0.0426(3) 0.0388(15) Uani 1 1 d . . .
C36 C 0.2735(6) 0.7451(4) -0.0696(3) 0.0418(15) Uani 1 1 d . . .
H36A H 0.3273 0.7361 -0.0378 0.050 Uiso 1 1 calc R . .
H36B H 0.2263 0.6947 -0.0859 0.050 Uiso 1 1 calc R . .
C37 C 0.4231(6) 0.7330(4) -0.1427(3) 0.0387(15) Uani 1 1 d . . .
C38 C 0.4375(6) 0.6589(4) -0.1301(3) 0.0436(16) Uani 1 1 d . . .
H38 H 0.3876 0.6345 -0.1033 0.052 Uiso 1 1 calc R . .
C39 C 0.5281(6) 0.6201(4) -0.1581(3) 0.0434(16) Uani 1 1 d . . .
C40 C 0.5464(7) 0.5445(5) -0.1444(4) 0.056(2) Uani 1 1 d . . .
H40 H 0.4955 0.5192 -0.1185 0.067 Uiso 1 1 calc R . .
C41 C 0.6376(9) 0.5089(5) -0.1689(4) 0.069(2) Uani 1 1 d . . .
H41 H 0.6510 0.4606 -0.1583 0.082 Uiso 1 1 calc R . .
C42 C 0.7119(8) 0.5459(5) -0.2105(4) 0.064(2) Uani 1 1 d . . .
H42 H 0.7723 0.5205 -0.2283 0.077 Uiso 1 1 calc R . .
C43 C 0.6968(7) 0.6182(5) -0.2253(4) 0.056(2) Uani 1 1 d . . .
H43 H 0.7470 0.6419 -0.2524 0.067 Uiso 1 1 calc R . .
C44 C 0.6034(6) 0.6569(4) -0.1988(3) 0.0433(16) Uani 1 1 d . . .
C45 C 0.5879(6) 0.7338(4) -0.2099(3) 0.0448(16) Uani 1 1 d . . .
H45 H 0.6376 0.7588 -0.2366 0.054 Uiso 1 1 calc R . .
C46 C 0.5016(5) 0.7715(4) -0.1825(3) 0.0366(14) Uani 1 1 d . . .
C47 C 0.5642(6) 0.8900(4) -0.2236(3) 0.0428(16) Uani 1 1 d . . .
H47A H 0.5600 0.8655 -0.2661 0.051 Uiso 1 1 calc R . .
H47B H 0.6438 0.8903 -0.2072 0.051 Uiso 1 1 calc R . .
C48 C 0.5383(6) 0.9738(4) -0.2193(3) 0.0417(16) Uani 1 1 d . . .
C49 C 0.1352(6) 0.7831(4) 0.1729(3) 0.0390(15) Uani 1 1 d . . .
C50 C 0.1175(6) 0.7164(4) 0.2106(3) 0.0445(16) Uani 1 1 d . . .
H50A H 0.0504 0.7215 0.2367 0.053 Uiso 1 1 calc R . .
H50B H 0.1014 0.6659 0.1839 0.053 Uiso 1 1 calc R . .
C51 C 0.2208(6) 0.6686(4) 0.2882(3) 0.0369(14) Uani 1 1 d . . .
C52 C 0.1356(6) 0.6055(4) 0.2928(3) 0.0397(15) Uani 1 1 d . . .
H52 H 0.0690 0.5952 0.2665 0.048 Uiso 1 1 calc R . .
C53 C 0.1476(6) 0.5556(4) 0.3376(3) 0.0413(15) Uani 1 1 d . . .
C54 C 0.0596(7) 0.4913(4) 0.3453(4) 0.0518(18) Uani 1 1 d . . .
H54 H -0.0080 0.4802 0.3196 0.062 Uiso 1 1 calc R . .
C55 C 0.0714(8) 0.4449(5) 0.3896(4) 0.065(2) Uani 1 1 d . . .
H55 H 0.0119 0.4033 0.3944 0.078 Uiso 1 1 calc R . .
C56 C 0.1746(9) 0.4607(5) 0.4279(4) 0.069(2) Uani 1 1 d . . .
H56 H 0.1825 0.4298 0.4584 0.083 Uiso 1 1 calc R . .
C57 C 0.2640(8) 0.5214(5) 0.4207(4) 0.061(2) Uani 1 1 d . . .
H57 H 0.3328 0.5301 0.4455 0.073 Uiso 1 1 calc R . .
C58 C 0.2514(6) 0.5701(4) 0.3760(3) 0.0449(16) Uani 1 1 d . . .
C59 C 0.3398(6) 0.6372(4) 0.3700(3) 0.0437(16) Uani 1 1 d . . .
H59 H 0.4084 0.6478 0.3949 0.052 Uiso 1 1 calc R . .
C60 C 0.3228(6) 0.6853(4) 0.3279(3) 0.0356(14) Uani 1 1 d . . .
C61 C 0.4920(5) 0.7803(4) 0.3631(3) 0.0392(15) Uani 1 1 d . . .
H61A H 0.5554 0.7488 0.3549 0.047 Uiso 1 1 calc R . .
H61B H 0.4655 0.7755 0.4041 0.047 Uiso 1 1 calc R . .
C62 C 0.5377(5) 0.8655(4) 0.3591(3) 0.0359(14) Uani 1 1 d . . .
C63 C -0.2843(9) 0.7354(8) -0.0262(5) 0.092(3) Uani 1 1 d . . .
H63 H -0.3531 0.7364 -0.0489 0.110 Uiso 1 1 calc R . .
C64 C -0.2445(11) 0.6712(8) -0.0109(6) 0.108(4) Uani 1 1 d . . .
H64 H -0.2800 0.6187 -0.0206 0.129 Uiso 1 1 calc R . .
C65 C -0.1409(11) 0.6995(7) 0.0217(6) 0.098(4) Uani 1 1 d . . .
H65 H -0.0930 0.6676 0.0377 0.117 Uiso 1 1 calc R . .
C66 C 0.6493(8) 0.8084(6) 0.1573(4) 0.070(3) Uani 1 1 d . . .
H66 H 0.7220 0.8255 0.1413 0.084 Uiso 1 1 calc R . .
C67 C 0.5977(10) 0.7349(7) 0.1543(5) 0.087(3) Uani 1 1 d . . .
H67 H 0.6264 0.6897 0.1361 0.105 Uiso 1 1 calc R . .
C68 C 0.4909(9) 0.7382(6) 0.1838(5) 0.076(3) Uani 1 1 d . . .
H68 H 0.4360 0.6942 0.1887 0.091 Uiso 1 1 calc R . .
C69 C 0.4429(14) 0.9156(18) 0.0573(9) 0.267(17) Uani 1 1 d . . .
H69A H 0.4275 0.8595 0.0580 0.401 Uiso 1 1 calc R . .
H69B H 0.3776 0.9315 0.0368 0.401 Uiso 1 1 calc R . .
H69C H 0.4523 0.9431 0.0984 0.401 Uiso 1 1 calc R . .
C70 C 0.5507(15) 0.8997(15) -0.0384(7) 0.217(12) Uani 1 1 d . . .
H70A H 0.5945 0.8559 -0.0425 0.325 Uiso 1 1 calc R . .
H70B H 0.5847 0.9378 -0.0633 0.325 Uiso 1 1 calc R . .
H70C H 0.4695 0.8811 -0.0514 0.325 Uiso 1 1 calc R . .
C71 C 0.6597(12) 0.9579(10) 0.0580(6) 0.123(5) Uani 1 1 d . . .
H71 H 0.6557 0.9825 0.0981 0.147 Uiso 1 1 calc R . .
C72 C 0.1036(9) 0.1203(7) 0.5276(5) 0.089(3) Uani 1 1 d . . .
H72A H 0.1657 0.1027 0.5495 0.134 Uiso 1 1 calc R . .
H72B H 0.0323 0.1154 0.5503 0.134 Uiso 1 1 calc R . .
H72C H 0.1269 0.1747 0.5226 0.134 Uiso 1 1 calc R . .
C73 C -0.0316(8) 0.0699(7) 0.4374(5) 0.084(3) Uani 1 1 d . . .
H73A H -0.0396 0.1219 0.4289 0.126 Uiso 1 1 calc R . .
H73B H -0.0943 0.0524 0.4630 0.126 Uiso 1 1 calc R . .
H73C H -0.0363 0.0339 0.3996 0.126 Uiso 1 1 calc R . .
C74 C 0.1693(7) 0.0382(5) 0.4408(4) 0.059(2) Uani 1 1 d . . .
H70 H 0.1509 0.0050 0.4038 0.071 Uiso 1 1 calc R . .
H7B H 0.402(7) 0.052(5) 0.400(4) 0.04(3) Uiso 1 1 d . . .
N1 N 0.4772(5) 0.2204(4) 0.4583(3) 0.0449(14) Uani 1 1 d . . .
N2 N 0.3863(6) 0.2117(4) 0.4958(3) 0.0565(17) Uani 1 1 d . . .
H2 H 0.3545 0.1670 0.5054 0.068 Uiso 1 1 calc R . .
N3 N 1.0497(5) 0.1622(4) 0.3017(3) 0.0450(14) Uani 1 1 d . . .
N4 N 1.1389(5) 0.1215(4) 0.3099(3) 0.0461(14) Uani 1 1 d . . .
H4A H 1.1382 0.0722 0.2961 0.055 Uiso 1 1 calc R . .
N5 N 0.4783(5) 0.8114(4) 0.2038(3) 0.0459(14) Uani 1 1 d . . .
N6 N 0.5784(6) 0.8541(4) 0.1874(3) 0.0586(17) Uani 1 1 d . . .
H6A H 0.5944 0.9049 0.1954 0.070 Uiso 1 1 calc R . .
N7 N -0.1167(6) 0.7775(4) 0.0280(3) 0.0490(15) Uani 1 1 d . . .
N8 N -0.2059(7) 0.7970(5) -0.0022(4) 0.078(2) Uani 1 1 d . . .
H8A H -0.2124 0.8450 -0.0060 0.093 Uiso 1 1 calc R . .
N9 N 0.5559(10) 0.9355(14) 0.0233(7) 0.228(11) Uani 1 1 d . . .
N10 N 0.0826(6) 0.0724(5) 0.4685(3) 0.0644(19) Uani 1 1 d . . .
O1 O 0.7343(4) 0.2088(3) 0.4847(2) 0.0439(11) Uani 1 1 d . . .
O2 O 0.7455(4) 0.1470(3) 0.5666(2) 0.0516(13) Uani 1 1 d . . .
O3 O 0.9482(4) 0.2345(3) 0.6061(2) 0.0408(11) Uani 1 1 d . . .
O4 O 1.0626(4) 0.1746(3) 0.6829(2) 0.0411(11) Uani 1 1 d . . .
O5 O 1.1266(4) 0.0022(3) 0.7347(2) 0.0440(11) Uani 1 1 d . . .
O6 O 0.9524(4) 0.0372(3) 0.7117(3) 0.0514(13) Uani 1 1 d . . .
O7 O 0.6365(4) 0.1971(3) 0.3599(2) 0.0428(11) Uani 1 1 d . . .
O8 O 0.7832(4) 0.1416(3) 0.3145(2) 0.0458(12) Uani 1 1 d . . .
O9 O 0.8467(4) 0.2611(3) 0.2565(2) 0.0489(12) Uani 1 1 d . . .
O10 O 1.0042(4) 0.2277(3) 0.1849(2) 0.0446(11) Uani 1 1 d . . .
O11 O 1.0233(4) 0.0760(3) 0.1760(2) 0.0405(10) Uani 1 1 d . . .
O12 O 1.1708(5) 0.0868(3) 0.1121(3) 0.0601(15) Uani 1 1 d . . .
O13 O 0.5481(4) 0.0783(3) 0.5070(2) 0.0493(12) Uani 1 1 d . . .
O14 O 0.4476(5) 0.0576(3) 0.3800(2) 0.0424(12) Uani 1 1 d . . .
H7A H 0.4726 0.0210 0.3587 0.064 Uiso 1 1 calc R . .
O15 O 0.7027(4) 0.0503(3) 0.3998(2) 0.0440(11) Uani 1 1 d . . .
O16 O 0.7756(5) 0.0952(4) 0.1814(3) 0.0508(15) Uani 1 1 d . . .
O17 O 0.1460(5) 0.7862(3) 0.0058(2) 0.0506(12) Uani 1 1 d . . .
O18 O 0.1789(5) 0.8591(3) -0.0692(2) 0.0562(14) Uani 1 1 d . . .
O19 O 0.3399(4) 0.7762(3) -0.1171(2) 0.0462(12) Uani 1 1 d . . .
O20 O 0.4795(4) 0.8455(3) -0.1896(2) 0.0457(12) Uani 1 1 d . . .
O21 O 0.4373(4) 0.9885(3) -0.2062(3) 0.0606(15) Uani 1 1 d . . .
O22 O 0.6236(4) 1.0224(3) -0.2338(2) 0.0471(12) Uani 1 1 d . . .
O23 O 0.0553(4) 0.7796(3) 0.1320(2) 0.0464(12) Uani 1 1 d . . .
O24 O 0.2241(4) 0.8366(3) 0.1833(2) 0.0469(12) Uani 1 1 d . . .
O25 O 0.2216(4) 0.7197(3) 0.2467(2) 0.0459(12) Uani 1 1 d . . .
O26 O 0.3959(4) 0.7515(3) 0.3200(2) 0.0439(11) Uani 1 1 d . . .
O27 O 0.4839(4) 0.9042(3) 0.3271(2) 0.0406(10) Uani 1 1 d . . .
O28 O 0.6285(4) 0.8941(3) 0.3926(3) 0.0569(14) Uani 1 1 d . . .
O29 O 0.1885(4) 0.9331(3) 0.1016(2) 0.0509(12) Uani 1 1 d . . .
O30 O 0.0212(6) 0.9232(3) -0.0043(3) 0.0682(17) Uani 1 1 d . . .
O31 O -0.0723(5) 0.9236(4) 0.1207(3) 0.0531(14) Uani 1 1 d . . .
O32 O 0.2272(4) 0.8851(3) 0.3170(2) 0.0465(12) Uani 1 1 d . . .
O33 O 0.7491(7) 0.9480(5) 0.0403(4) 0.107(3) Uani 1 1 d . . .
O34 O 0.2718(4) 0.0480(3) 0.4613(2) 0.0583(14) Uani 1 1 d . . .
O35 O 0.8056(8) 0.3563(5) 0.4448(4) 0.118(3) Uani 1 1 d . . .
H31A H -0.133(11) 0.945(7) 0.094(5) 0.12(4) Uiso 1 1 d . . .
H31B H -0.042(8) 0.970(6) 0.126(4) 0.07(3) Uiso 1 1 d . . .
H16O H 0.728(7) 0.082(5) 0.190(4) 0.03(3) Uiso 1 1 d . . .
H17O H 0.781(6) 0.124(5) 0.149(4) 0.05(2) Uiso 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
_geom_angle_publ_flag
O7 Zn1 O15 92.96(18) . . ?
O7 Zn1 O13 174.4(2) . . ?
O15 Zn1 O13 90.86(19) . . ?
O7 Zn1 O14 95.1(2) . . ?
O15 Zn1 O14 89.14(19) . . ?
O13 Zn1 O14 89.0(2) . . ?
O7 Zn1 O1 88.32(19) . . ?
O15 Zn1 O1 91.72(18) . . ?
O13 Zn1 O1 87.54(18) . . ?
O14 Zn1 O1 176.4(2) . . ?
O7 Zn1 N1 86.2(2) . . ?
O15 Zn1 N1 179.1(2) . . ?
O13 Zn1 N1 90.0(2) . . ?
O14 Zn1 N1 90.6(2) . . ?
O1 Zn1 N1 88.6(2) . . ?
O16 Zn2 O5 95.8(2) . 2_756 ?
O16 Zn2 N3 160.5(3) . . ?
O5 Zn2 N3 103.6(2) 2_756 . ?
O16 Zn2 O11 89.0(2) . . ?
O5 Zn2 O11 91.11(18) 2_756 . ?
N3 Zn2 O11 89.2(2) . . ?
O16 Zn2 O8 90.0(2) . . ?
O5 Zn2 O8 87.85(18) 2_756 . ?
N3 Zn2 O8 92.1(2) . . ?
O11 Zn2 O8 178.50(19) . . ?
O22 Zn3 O32 95.3(2) 2_675 . ?
O22 Zn3 N5 104.0(2) 2_675 . ?
O32 Zn3 N5 160.6(2) . . ?
O22 Zn3 O27 89.86(18) 2_675 . ?
O32 Zn3 O27 88.98(18) . . ?
N5 Zn3 O27 89.4(2) . . ?
O22 Zn3 O24 86.60(19) 2_675 . ?
O32 Zn3 O24 90.53(19) . . ?
N5 Zn3 O24 92.3(2) . . ?
O27 Zn3 O24 176.37(18) . . ?
O23 Zn4 O29 93.23(19) . . ?
O23 Zn4 N7 90.4(2) . . ?
O29 Zn4 N7 175.8(2) . . ?
O23 Zn4 O17 90.7(2) . . ?
O29 Zn4 O17 91.9(2) . . ?
N7 Zn4 O17 90.1(2) . . ?
O23 Zn4 O30 177.1(2) . . ?
O29 Zn4 O30 89.3(2) . . ?
N7 Zn4 O30 87.1(2) . . ?
O17 Zn4 O30 87.8(2) . . ?
O23 Zn4 O31 94.0(2) . . ?
O29 Zn4 O31 89.7(2) . . ?
N7 Zn4 O31 88.0(2) . . ?
O17 Zn4 O31 175.0(2) . . ?
O30 Zn4 O31 87.5(2) . . ?
O2 C1 O1 127.0(6) . . ?
O2 C1 C2 119.5(6) . . ?
O1 C1 C2 113.5(6) . . ?
O3 C2 C1 109.2(5) . . ?
C4 C3 O3 125.8(6) . . ?
C4 C3 C12 120.1(6) . . ?
O3 C3 C12 114.1(5) . . ?
C3 C4 C5 120.8(6) . . ?
C10 C5 C6 119.9(6) . . ?
C10 C5 C4 119.1(6) . . ?
C6 C5 C4 121.0(6) . . ?
C7 C6 C5 119.7(7) . . ?
C6 C7 C8 120.9(8) . . ?
C9 C8 C7 119.2(7) . . ?
C8 C9 C10 121.2(7) . . ?
C5 C10 C9 119.0(6) . . ?
C5 C10 C11 118.9(6) . . ?
C9 C10 C11 122.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 O4 126.5(6) . . ?
C11 C12 C3 119.7(6) . . ?
O4 C12 C3 113.8(5) . . ?
O4 C13 C14 109.6(5) . . ?
O6 C14 O5 125.7(6) . . ?
O6 C14 C13 120.5(6) . . ?
O5 C14 C13 113.7(6) . . ?
O8 C15 O7 125.8(6) . . ?
O8 C15 C16 121.1(5) . . ?
O7 C15 C16 113.1(6) . . ?
O9 C16 C15 108.2(5) . . ?
O9 C17 C18 126.5(6) . . ?
O9 C17 C26 112.5(6) . . ?
C18 C17 C26 121.0(6) . . ?
C17 C18 C19 120.0(6) . . ?
C24 C19 C20 118.8(7) . . ?
C24 C19 C18 119.1(6) . . ?
C20 C19 C18 122.0(7) . . ?
C21 C20 C19 120.8(8) . . ?
C20 C21 C22 119.4(8) . . ?
C23 C22 C21 121.8(8) . . ?
C22 C23 C24 120.2(8) . . ?
C19 C24 C25 120.0(6) . . ?
C19 C24 C23 118.9(7) . . ?
C25 C24 C23 121.0(7) . . ?
C26 C25 C24 120.4(6) . . ?
O10 C26 C25 127.1(6) . . ?
O10 C26 C17 113.6(6) . . ?
C25 C26 C17 119.3(6) . . ?
O10 C27 C28 109.5(5) . . ?
O12 C28 O11 125.0(6) . . ?
O12 C28 C27 114.5(6) . . ?
O11 C28 C27 120.4(6) . . ?
N2 C29 C30 108.5(8) . . ?
C29 C30 C31 105.0(8) . . ?
N1 C31 C30 110.0(8) . . ?
N4 C32 C33 108.4(7) . . ?
C32 C33 C34 104.2(7) . . ?
N3 C34 C33 111.9(8) . . ?
O18 C35 O17 126.3(6) . . ?
O18 C35 C36 119.2(6) . . ?
O17 C35 C36 114.5(6) . . ?
O19 C36 C35 110.1(5) . . ?
O19 C37 C38 124.6(6) . . ?
O19 C37 C46 115.3(6) . . ?
C38 C37 C46 120.1(6) . . ?
C37 C38 C39 120.1(6) . . ?
C44 C39 C38 120.0(6) . . ?
C44 C39 C40 119.1(7) . . ?
C38 C39 C40 120.9(7) . . ?
C41 C40 C39 120.9(8) . . ?
C40 C41 C42 119.5(8) . . ?
C43 C42 C41 121.5(8) . . ?
C42 C43 C44 119.4(8) . . ?
C39 C44 C45 118.7(6) . . ?
C39 C44 C43 119.5(7) . . ?
C45 C44 C43 121.7(7) . . ?
C46 C45 C44 121.3(6) . . ?
C45 C46 O20 126.1(6) . . ?
C45 C46 C37 119.8(6) . . ?
O20 C46 C37 114.0(5) . . ?
O20 C47 C48 109.7(5) . . ?
O21 C48 O22 126.0(7) . . ?
O21 C48 C47 119.7(6) . . ?
O22 C48 C47 114.1(6) . . ?
O24 C49 O23 125.1(6) . . ?
O24 C49 C50 120.3(6) . . ?
O23 C49 C50 114.6(6) . . ?
O25 C50 C49 108.6(5) . . ?
O25 C51 C52 126.5(6) . . ?
O25 C51 C60 112.8(6) . . ?
C52 C51 C60 120.6(6) . . ?
C51 C52 C53 120.6(6) . . ?
C54 C53 C58 118.3(7) . . ?
C54 C53 C52 122.4(7) . . ?
C58 C53 C52 119.3(6) . . ?
C55 C54 C53 121.6(7) . . ?
C54 C55 C56 119.3(8) . . ?
C57 C56 C55 120.9(8) . . ?
C56 C57 C58 120.1(8) . . ?
C57 C58 C53 119.8(7) . . ?
C57 C58 C59 121.5(7) . . ?
C53 C58 C59 118.7(6) . . ?
C60 C59 C58 120.1(6) . . ?
O26 C60 C59 125.5(6) . . ?
O26 C60 C51 113.8(5) . . ?
C59 C60 C51 120.6(6) . . ?
O26 C61 C62 110.2(5) . . ?
O27 C62 O28 124.4(6) . . ?
O27 C62 C61 121.1(5) . . ?
O28 C62 C61 114.4(6) . . ?
N8 C63 C64 106.1(10) . . ?
C63 C64 C65 105.3(11) . . ?
N7 C65 C64 111.9(11) . . ?
C67 C66 N6 107.3(8) . . ?
C66 C67 C68 106.0(9) . . ?
N5 C68 C67 110.8(9) . . ?
O33 C71 N9 123.2(14) . . ?
O34 C74 N10 123.9(8) . . ?
C31 N1 N2 105.0(6) . . ?
C31 N1 Zn1 127.0(5) . . ?
N2 N1 Zn1 126.3(5) . . ?
C29 N2 N1 111.5(8) . . ?
C34 N3 N4 104.7(6) . . ?
C34 N3 Zn2 134.6(5) . . ?
N4 N3 Zn2 120.0(5) . . ?
C32 N4 N3 110.8(6) . . ?
C68 N5 N6 103.9(7) . . ?
C68 N5 Zn3 135.3(6) . . ?
N6 N5 Zn3 120.5(5) . . ?
C66 N6 N5 112.0(7) . . ?
N8 N7 C65 103.2(7) . . ?
N8 N7 Zn4 127.8(6) . . ?
C65 N7 Zn4 128.5(6) . . ?
N7 N8 C63 113.5(9) . . ?
C71 N9 C70 123.7(14) . . ?
C71 N9 C69 117.0(14) . . ?
C70 N9 C69 114.3(14) . . ?
C74 N10 C72 120.7(7) . . ?
C74 N10 C73 121.5(8) . . ?
C72 N10 C73 117.5(8) . . ?
C1 O1 Zn1 128.8(4) . . ?
C3 O3 C2 116.0(5) . . ?
C12 O4 C13 116.7(5) . . ?
C14 O5 Zn2 134.6(4) . 2_756 ?
C15 O7 Zn1 130.1(4) . . ?
C15 O8 Zn2 134.1(4) . . ?
C17 O9 C16 118.2(5) . . ?
C26 O10 C27 117.3(5) . . ?
C28 O11 Zn2 132.8(4) . . ?
C35 O17 Zn4 129.5(5) . . ?
C37 O19 C36 116.4(5) . . ?
C46 O20 C47 116.0(5) . . ?
C48 O22 Zn3 136.4(5) . 2_675 ?
C49 O23 Zn4 130.1(4) . . ?
C49 O24 Zn3 132.8(4) . . ?
C51 O25 C50 118.1(5) . . ?
C60 O26 C61 118.5(5) . . ?
C62 O27 Zn3 131.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 2.039(4) . ?
Zn1 O15 2.092(5) . ?
Zn1 O13 2.114(5) . ?
Zn1 O14 2.123(5) . ?
Zn1 O1 2.163(4) . ?
Zn1 N1 2.163(6) . ?
Zn2 O16 1.994(6) . ?
Zn2 O5 2.030(5) 2_756 ?
Zn2 N3 2.060(6) . ?
Zn2 O11 2.130(4) . ?
Zn2 O8 2.144(4) . ?
Zn3 O22 2.023(5) 2_675 ?
Zn3 O32 2.027(5) . ?
Zn3 N5 2.081(6) . ?
Zn3 O27 2.106(4) . ?
Zn3 O24 2.121(4) . ?
Zn4 O23 2.077(5) . ?
Zn4 O29 2.080(5) . ?
Zn4 N7 2.138(6) . ?
Zn4 O17 2.139(5) . ?
Zn4 O30 2.142(5) . ?
Zn4 O31 2.158(5) . ?
C1 O2 1.244(8) . ?
C1 O1 1.259(7) . ?
C1 C2 1.518(9) . ?
C2 O3 1.436(7) . ?
C3 C4 1.354(9) . ?
C3 O3 1.365(7) . ?
C3 C12 1.438(8) . ?
C4 C5 1.438(9) . ?
C5 C10 1.399(10) . ?
C5 C6 1.419(10) . ?
C6 C7 1.364(11) . ?
C7 C8 1.427(12) . ?
C8 C9 1.362(11) . ?
C9 C10 1.416(9) . ?
C10 C11 1.429(10) . ?
C11 C12 1.357(9) . ?
C12 O4 1.372(7) . ?
C13 O4 1.431(8) . ?
C13 C14 1.513(9) . ?
C14 O6 1.246(8) . ?
C14 O5 1.261(8) . ?
C15 O8 1.236(8) . ?
C15 O7 1.266(7) . ?
C15 C16 1.505(9) . ?
C16 O9 1.416(7) . ?
C17 O9 1.359(8) . ?
C17 C18 1.359(9) . ?
C17 C26 1.423(9) . ?
C18 C19 1.420(9) . ?
C19 C24 1.401(10) . ?
C19 C20 1.413(10) . ?
C20 C21 1.364(12) . ?
C21 C22 1.393(13) . ?
C22 C23 1.341(12) . ?
C23 C24 1.417(10) . ?
C24 C25 1.408(10) . ?
C25 C26 1.373(9) . ?
C26 O10 1.354(8) . ?
C27 O10 1.425(8) . ?
C27 C28 1.514(9) . ?
C28 O12 1.246(8) . ?
C28 O11 1.250(8) . ?
C29 N2 1.317(10) . ?
C29 C30 1.321(14) . ?
C30 C31 1.405(12) . ?
C31 N1 1.314(10) . ?
C32 N4 1.331(9) . ?
C32 C33 1.346(12) . ?
C33 C34 1.377(11) . ?
C34 N3 1.318(10) . ?
C35 O18 1.244(8) . ?
C35 O17 1.251(8) . ?
C35 C36 1.510(9) . ?
C36 O19 1.425(8) . ?
C37 O19 1.369(8) . ?
C37 C38 1.381(9) . ?
C37 C46 1.426(9) . ?
C38 C39 1.412(9) . ?
C39 C44 1.406(10) . ?
C39 C40 1.424(10) . ?
C40 C41 1.363(12) . ?
C41 C42 1.416(13) . ?
C42 C43 1.369(12) . ?
C43 C44 1.427(10) . ?
C44 C45 1.420(10) . ?
C45 C46 1.359(9) . ?
C46 O20 1.368(8) . ?
C47 O20 1.434(7) . ?
C47 C48 1.509(9) . ?
C48 O21 1.244(8) . ?
C48 O22 1.263(8) . ?
C49 O24 1.261(8) . ?
C49 O23 1.262(8) . ?
C49 C50 1.510(9) . ?
C50 O25 1.410(7) . ?
C51 O25 1.362(8) . ?
C51 C52 1.364(9) . ?
C51 C60 1.414(9) . ?
C52 C53 1.421(9) . ?
C53 C54 1.413(10) . ?
C53 C58 1.416(10) . ?
C54 C55 1.371(11) . ?
C55 C56 1.408(13) . ?
C56 C57 1.378(12) . ?
C57 C58 1.407(10) . ?
C58 C59 1.441(10) . ?
C59 C60 1.365(9) . ?
C60 O26 1.346(8) . ?
C61 O26 1.424(7) . ?
C61 C62 1.502(9) . ?
C62 O27 1.253(7) . ?
C62 O28 1.259(7) . ?
C63 N8 1.323(13) . ?
C63 C64 1.341(17) . ?
C64 C65 1.362(15) . ?
C65 N7 1.320(12) . ?
C66 C67 1.310(14) . ?
C66 N6 1.329(10) . ?
C67 C68 1.393(13) . ?
C68 N5 1.307(10) . ?
C69 N9 1.52(2) . ?
C70 N9 1.407(18) . ?
C71 O33 1.124(14) . ?
C71 N9 1.374(17) . ?
C72 N10 1.438(11) . ?
C73 N10 1.456(10) . ?
C74 O34 1.226(9) . ?
C74 N10 1.334(10) . ?
N1 N2 1.339(8) . ?
N3 N4 1.343(8) . ?
N5 N6 1.347(8) . ?
N7 N8 1.319(9) . ?
O5 Zn2 2.030(5) 2_756 ?
O22 Zn3 2.023(5) 2_675 ?
