#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/75/1517595.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_1517595
loop_
_publ_author_name
'Shi-Yao Yang'
'Hong-Bo Yuan'
'Xiao-Bin Xu'
'Rong-Bin Huang'
_publ_section_title
;
 Influential factors on assembly of first-row transition metal
 coordination polymers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              53
_journal_page_last               62
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C120 H132 N12 O37 Zn6'
_chemical_formula_sum            'C120 H132 N12 O37 Zn6'
_chemical_formula_weight         2726.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.256(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.0297(10)
_cell_length_b                   14.8284(7)
_cell_length_c                   22.9351(11)
_cell_measurement_reflns_used    5267
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.2188
_cell_measurement_theta_min      2.1820
_cell_volume                     6348.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54359
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         15099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0872P)²+19.1739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                11118
_reflns_number_total             15099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-53-62-23.cif
_cod_data_source_block           {Zn3(bpdc)2(dmf)2].4DMF.0.5H2O}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1517595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37965(10) 0.54102(4) 0.57474(3) 0.0189(3) Uani 0.965(7) 1 d P . 1
Zn1' Zn 0.355(2) 0.5471(14) 0.5779(9) 0.0189(3) Uani 0.035(7) 1 d P . 2
Zn2 Zn 0.5000 0.5000 0.5000 0.01724(16) Uani 1 2 d S . .
Zn3 Zn 0.37263(4) 0.54248(4) 0.06526(4) 0.0204(2) Uani 0.969(3) 1 d P . 1
Zn3' Zn 0.3547(14) 0.5480(13) 0.0828(13) 0.0204(2) Uani 0.031(3) 1 d P . 2
Zn4 Zn 0.5000 0.5000 0.0000 0.01911(16) Uani 1 2 d S . .
O1 O 0.32267(18) 0.4774(2) 0.49964(15) 0.0320(8) Uani 1 1 d . . .
O1W O 0.1681(7) 0.8872(11) 0.2989(6) 0.109(5) Uani 0.50 1 d P . .
H1WA H 0.1323 0.9071 0.3056 0.164 Uiso 0.50 1 calc PR . .
H1WB H 0.2039 0.8640 0.3275 0.164 Uiso 0.50 1 d PR . .
O2 O 0.39296(18) 0.4980(2) 0.44455(16) 0.0347(8) Uani 1 1 d . . .
O3 O -0.01538(18) 0.0818(2) 0.06740(15) 0.0301(7) Uani 1 1 d . . .
O4 O -0.04462(19) 0.0188(2) 0.14186(15) 0.0301(7) Uani 1 1 d . . .
O5 O 0.39469(19) 0.6673(2) 0.56104(15) 0.0305(7) Uani 1 1 d . . .
O6 O 0.4907(2) 0.6195(2) 0.54557(16) 0.0346(8) Uani 1 1 d . . .
O7 O 0.42723(18) 0.4731(2) 0.14140(15) 0.0311(8) Uani 1 1 d . . .
O8 O 0.4991(2) 0.4876(3) 0.09018(17) 0.0469(10) Uani 1 1 d . . .
O9 O 0.91413(18) 0.0811(2) 0.4631(2) 0.0425(9) Uani 1 1 d . . .
O10 O 0.82561(18) 0.0305(2) 0.49176(16) 0.0328(8) Uani 1 1 d . . .
O11 O 0.4069(2) 0.6642(2) 0.06473(16) 0.0328(8) Uani 1 1 d . . .
O12 O 0.43752(17) 0.62010(19) -0.01473(14) 0.0266(7) Uani 1 1 d . . .
O13 O 0.30245(19) 0.5357(2) 0.61140(16) 0.0326(8) Uani 1 1 d . . .
O14 O 0.2848(2) 0.5712(3) 0.08287(19) 0.0426(9) Uani 1 1 d . . .
O15 O 0.0220(9) 0.5620(11) 0.3205(8) 0.200(7) Uani 1 1 d . . .
O16 O 0.2467(5) 0.7888(6) 0.3953(6) 0.164(5) Uani 1 1 d . . .
O17 O 0.1760(4) 0.6157(5) 0.7664(3) 0.107(2) Uani 1 1 d . . .
O18 O 0.3457(3) 0.0855(3) 0.5714(3) 0.0829(18) Uani 1 1 d . . .
C1 C 0.3408(2) 0.4631(3) 0.4533(2) 0.0279(10) Uani 1 1 d . . .
C2 C 0.2916(2) 0.4039(3) 0.4030(2) 0.0288(10) Uani 1 1 d . . .
C3 C 0.2319(3) 0.3669(4) 0.4096(3) 0.0402(13) Uani 1 1 d . . .
H3A H 0.2214 0.3797 0.4459 0.048 Uiso 1 1 calc R . .
C4 C 0.1869(3) 0.3107(4) 0.3634(2) 0.0398(13) Uani 1 1 d . . .
H4A H 0.1460 0.2854 0.3689 0.048 Uiso 1 1 calc R . .
C5 C 0.2001(3) 0.2909(3) 0.3100(2) 0.0309(10) Uani 1 1 d . . .
C6 C 0.2586(3) 0.3329(4) 0.3020(3) 0.0390(12) Uani 1 1 d . . .
H6A H 0.2671 0.3238 0.2643 0.047 Uiso 1 1 calc R . .
C7 C 0.3046(3) 0.3880(4) 0.3485(2) 0.0381(12) Uani 1 1 d . . .
H7A H 0.3450 0.4147 0.3428 0.046 Uiso 1 1 calc R . .
C8 C 0.1511(3) 0.2299(3) 0.2624(2) 0.0311(11) Uani 1 1 d . . .
C9 C 0.1433(3) 0.2358(4) 0.1992(2) 0.0417(13) Uani 1 1 d . . .
H9A H 0.1727 0.2762 0.1870 0.050 Uiso 1 1 calc R . .
C10 C 0.0932(3) 0.1837(4) 0.1542(2) 0.0384(12) Uani 1 1 d . . .
H10A H 0.0868 0.1904 0.1113 0.046 Uiso 1 1 calc R . .
C11 C 0.0520(2) 0.1207(3) 0.1722(2) 0.0282(10) Uani 1 1 d . . .
C12 C 0.0620(3) 0.1127(3) 0.2346(2) 0.0373(12) Uani 1 1 d . . .
H12A H 0.0347 0.0701 0.2474 0.045 Uiso 1 1 calc R . .
C13 C 0.1119(3) 0.1665(4) 0.2789(2) 0.0413(14) Uani 1 1 d . . .
H13A H 0.1188 0.1589 0.3219 0.050 Uiso 1 1 calc R . .
C14 C -0.0053(2) 0.0687(3) 0.1240(2) 0.0267(10) Uani 1 1 d . . .
C15 C 0.4480(3) 0.6799(3) 0.5464(2) 0.0293(10) Uani 1 1 d . . .
C16 C 0.4630(3) 0.7753(3) 0.5320(2) 0.0309(10) Uani 1 1 d . . .
C17 C 0.4257(4) 0.8453(3) 0.5436(3) 0.0471(15) Uani 1 1 d . . .
H17A H 0.3889 0.8338 0.5596 0.057 Uiso 1 1 calc R . .
C18 C 0.4411(4) 0.9339(3) 0.5320(3) 0.0499(16) Uani 1 1 d . . .
H18A H 0.4159 0.9821 0.5420 0.060 Uiso 1 1 calc R . .
C19 C 0.4917(3) 0.9529(3) 0.5065(3) 0.0354(12) Uani 1 1 d . . .
C20 C 0.5278(4) 0.8799(3) 0.4931(4) 0.0538(18) Uani 1 1 d . . .
H20A H 0.5623 0.8903 0.4743 0.065 Uiso 1 1 calc R . .
C21 C 0.5141(4) 0.7928(4) 0.5067(3) 0.0516(17) Uani 1 1 d . . .
H21A H 0.5403 0.7443 0.4985 0.062 Uiso 1 1 calc R . .
C22 C 0.4858(3) 0.4580(3) 0.1350(2) 0.0300(11) Uani 1 1 d . . .
C23 C 0.5413(3) 0.4020(3) 0.1829(2) 0.0286(10) Uani 1 1 d . . .
C24 C 0.5295(3) 0.3721(3) 0.2355(2) 0.0264(10) Uani 1 1 d . . .
H24A H 0.4864 0.3876 0.2414 0.032 Uiso 1 1 calc R . .
C25 C 0.5806(3) 0.3196(3) 0.2795(2) 0.0290(10) Uani 1 1 d . . .
H25A H 0.5724 0.2998 0.3158 0.035 Uiso 1 1 calc R . .
C26 C 0.6433(3) 0.2958(3) 0.2714(2) 0.0269(10) Uani 1 1 d . . .
C27 C 0.6545(3) 0.3257(4) 0.2184(2) 0.0361(12) Uani 1 1 d . . .
H27A H 0.6974 0.3098 0.2122 0.043 Uiso 1 1 calc R . .
C28 C 0.6036(3) 0.3789(4) 0.1744(2) 0.0350(11) Uani 1 1 d . . .
H28A H 0.6119 0.3992 0.1383 0.042 Uiso 1 1 calc R . .
C29 C 0.6979(3) 0.2391(3) 0.3189(2) 0.0270(10) Uani 1 1 d . . .
C30 C 0.7711(3) 0.2524(3) 0.3340(2) 0.0326(11) Uani 1 1 d . . .
H30A H 0.7873 0.2988 0.3139 0.039 Uiso 1 1 calc R . .
C31 C 0.8202(3) 0.1987(3) 0.3781(2) 0.0309(10) Uani 1 1 d . . .
H31A H 0.8699 0.2070 0.3871 0.037 Uiso 1 1 calc R . .
C32 C 0.7975(2) 0.1328(3) 0.4095(2) 0.0255(9) Uani 1 1 d . . .
C33 C 0.7248(3) 0.1185(3) 0.3945(2) 0.0317(11) Uani 1 1 d . . .
H33A H 0.7090 0.0730 0.4157 0.038 Uiso 1 1 calc R . .
C34 C 0.6751(3) 0.1704(3) 0.3487(2) 0.0327(11) Uani 1 1 d . . .
H34A H 0.6253 0.1591 0.3377 0.039 Uiso 1 1 calc R . .
C35 C 0.8508(2) 0.0763(3) 0.4588(2) 0.0253(9) Uani 1 1 d . . .
C36 C 0.4322(2) 0.6782(3) 0.0225(2) 0.0260(10) Uani 1 1 d . . .
C37 C 0.4546(3) 0.7723(3) 0.0165(2) 0.0305(10) Uani 1 1 d . . .
C38 C 0.4588(5) 0.8366(4) 0.0621(3) 0.065(2) Uani 1 1 d . . .
H38A H 0.4489 0.8198 0.0980 0.078 Uiso 1 1 calc R . .
C39 C 0.4774(5) 0.9248(4) 0.0552(4) 0.072(3) Uani 1 1 d . . .
H39A H 0.4810 0.9674 0.0872 0.087 Uiso 1 1 calc R . .
C40 C 0.4906(3) 0.9522(3) 0.0035(3) 0.0356(11) Uani 1 1 d . . .
C41 C 0.4868(3) 0.8884(3) -0.0413(3) 0.0431(14) Uani 1 1 d . . .
H41A H 0.4963 0.9056 -0.0775 0.052 Uiso 1 1 calc R . .
C42 C 0.4694(3) 0.7995(3) -0.0345(3) 0.0395(13) Uani 1 1 d . . .
H42A H 0.4678 0.7567 -0.0658 0.047 Uiso 1 1 calc R . .
C43 C 0.3107(3) 0.5025(3) 0.6636(2) 0.0326(11) Uani 1 1 d . . .
H43A H 0.3581 0.4922 0.6920 0.039 Uiso 1 1 calc R A 2
C44 C 0.1842(4) 0.4944(5) 0.6398(4) 0.0609(19) Uani 1 1 d . . .
H44A H 0.1833 0.5205 0.6003 0.091 Uiso 1 1 calc R . .
H44B H 0.1603 0.5354 0.6595 0.091 Uiso 1 1 calc R . .
H44C H 0.1593 0.4362 0.6316 0.091 Uiso 1 1 calc R . .
C45 C 0.2707(5) 0.4434(5) 0.7436(3) 0.070(2) Uani 1 1 d . . .
H45A H 0.3217 0.4486 0.7693 0.104 Uiso 1 1 calc R . .
H45B H 0.2567 0.3797 0.7397 0.104 Uiso 1 1 calc R . .
H45C H 0.2424 0.4766 0.7635 0.104 Uiso 1 1 calc R . .
C46 C 0.2454(4) 0.5144(4) 0.0910(3) 0.0535(16) Uani 1 1 d . . .
H46A H 0.2163 0.4973 0.0469 0.064 Uiso 1 1 calc R B 2
C47 C 0.1829(5) 0.6231(5) 0.1283(4) 0.078(2) Uani 1 1 d . . .
H47A H 0.2045 0.6643 0.1067 0.118 Uiso 1 1 calc R . .
H47B H 0.2050 0.6325 0.1736 0.118 Uiso 1 1 calc R . .
H47C H 0.1313 0.6349 0.1146 0.118 Uiso 1 1 calc R . .
C48 C 0.1566(4) 0.4604(5) 0.1304(4) 0.073(2) Uani 1 1 d . . .
H48A H 0.1658 0.4031 0.1134 0.109 Uiso 1 1 calc R . .
H48B H 0.1051 0.4734 0.1133 0.109 Uiso 1 1 calc R . .
H48C H 0.1729 0.4563 0.1761 0.109 Uiso 1 1 calc R . .
C49 C 0.0855(16) 0.5532(9) 0.3314(8) 0.222(15) Uani 1 1 d . . .
H49A H 0.1154 0.5176 0.3652 0.267 Uiso 1 1 calc R . .
C50 C 0.0724(7) 0.6589(11) 0.2376(7) 0.149(5) Uani 1 1 d . . .
H50A H 0.0230 0.6636 0.2362 0.223 Uiso 1 1 calc R . .
H50B H 0.0723 0.6331 0.1983 0.223 Uiso 1 1 calc R . .
H50C H 0.0941 0.7191 0.2435 0.223 Uiso 1 1 calc R . .
C51 C 0.1896(13) 0.5952(16) 0.2977(9) 0.275(16) Uani 1 1 d . . .
H51A H 0.2128 0.5490 0.3291 0.413 Uiso 1 1 calc R . .
H51B H 0.2128 0.6536 0.3119 0.413 Uiso 1 1 calc R . .
H51C H 0.1941 0.5790 0.2579 0.413 Uiso 1 1 calc R . .
C52 C 0.2425(6) 0.7309(8) 0.4321(7) 0.128(5) Uani 1 1 d . . .
C53 C 0.1197(4) 0.7604(6) 0.4142(4) 0.077(2) Uani 1 1 d . . .
H53A H 0.1248 0.8053 0.3847 0.116 Uiso 1 1 calc R . .
H53B H 0.1072 0.7908 0.4468 0.116 Uiso 1 1 calc R . .
H53C H 0.0818 0.7176 0.3918 0.116 Uiso 1 1 calc R . .
C54 C 0.1875(6) 0.6463(7) 0.4907(5) 0.125(4) Uani 1 1 d . . .
H54A H 0.2355 0.6197 0.5081 0.188 Uiso 1 1 calc R . .
H54B H 0.1523 0.5988 0.4720 0.188 Uiso 1 1 calc R . .
H54C H 0.1763 0.6762 0.5241 0.188 Uiso 1 1 calc R . .
C55 C 0.1219(6) 0.5965(7) 0.7759(5) 0.092(3) Uani 1 1 d . . .
H55A H 0.1197 0.5380 0.7918 0.110 Uiso 1 1 calc R . .
C56 C 0.0073(6) 0.6252(10) 0.7833(7) 0.154(6) Uani 1 1 d . . .
H56A H 0.0141 0.5648 0.8019 0.232 Uiso 1 1 calc R . .
H56B H -0.0365 0.6262 0.7459 0.232 Uiso 1 1 calc R . .
H56C H 0.0032 0.6692 0.8137 0.232 Uiso 1 1 calc R . .
C57 C 0.0714(9) 0.7416(12) 0.7389(8) 0.190(8) Uani 1 1 d . . .
H57A H 0.1165 0.7710 0.7640 0.284 Uiso 1 1 calc R . .
H57B H 0.0310 0.7785 0.7395 0.284 Uiso 1 1 calc R . .
H57C H 0.0691 0.7351 0.6957 0.284 Uiso 1 1 calc R . .
C58 C 0.2957(4) 0.1293(4) 0.5743(4) 0.0582(18) Uani 1 1 d . . .
H58A H 0.2539 0.0973 0.5725 0.070 Uiso 1 1 calc R . .
C59 C 0.2333(4) 0.2625(6) 0.5851(4) 0.076(2) Uani 1 1 d . . .
H59A H 0.1936 0.2195 0.5756 0.115 Uiso 1 1 calc R . .
H59B H 0.2190 0.3128 0.5554 0.115 Uiso 1 1 calc R . .
H59C H 0.2454 0.2855 0.6277 0.115 Uiso 1 1 calc R . .
C60 C 0.3554(5) 0.2702(5) 0.5797(5) 0.084(3) Uani 1 1 d . . .
H60A H 0.3929 0.2295 0.5773 0.126 Uiso 1 1 calc R . .
H60B H 0.3741 0.3058 0.6183 0.126 Uiso 1 1 calc R . .
H60C H 0.3405 0.3107 0.5435 0.126 Uiso 1 1 calc R . .
N1 N 0.2576(3) 0.4812(3) 0.6812(2) 0.0457(12) Uani 1 1 d . . .
N2 N 0.1944(3) 0.5308(4) 0.1135(3) 0.0569(14) Uani 1 1 d . . .
N3 N 0.1132(10) 0.6013(7) 0.2892(5) 0.151(5) Uani 1 1 d . . .
N4 N 0.1854(4) 0.7133(5) 0.4421(4) 0.086(2) Uani 1 1 d . . .
N5 N 0.0675(4) 0.6478(8) 0.7664(4) 0.106(3) Uani 1 1 d . . .
N6 N 0.2949(3) 0.2181(3) 0.5799(2) 0.0459(12) 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
O1 Zn1 O5 113.77(15) . .
O1 Zn1 O4 121.53(16) . 4_666
O5 Zn1 O4 116.57(16) . 4_666
O1 Zn1 O13 93.34(16) . .
O5 Zn1 O13 107.06(16) . .
O4 Zn1 O13 98.56(15) 4_666 .
O13 Zn1' O1 110.2(17) . .
O13 Zn1' O5 125.6(19) . .
O1 Zn1' O5 107.8(13) . .
O13 Zn1' O4 104.0(10) . 4_666
O1 Zn1' O4 106.7(16) . 4_666
O5 Zn1' O4 100.6(16) . 4_666
O13 Zn1' C43 22.0(4) . .
O1 Zn1' C43 118.8(13) . .
O5 Zn1' C43 130.4(13) . .
O4 Zn1' C43 82.0(6) 4_666 .
O2 Zn2 O2 180.0 . 3_666
O2 Zn2 O3 92.83(13) . 4_666
O2 Zn2 O3 87.17(13) 3_666 4_666
O2 Zn2 O3 87.17(13) . 2
O2 Zn2 O3 92.83(13) 3_666 2
O3 Zn2 O3 180.000(1) 4_666 2
O2 Zn2 O6 86.62(14) . 3_666
O2 Zn2 O6 93.38(14) 3_666 3_666
O3 Zn2 O6 86.63(13) 4_666 3_666
O3 Zn2 O6 93.37(13) 2 3_666
O2 Zn2 O6 93.38(14) . .
O2 Zn2 O6 86.62(14) 3_666 .
O3 Zn2 O6 93.37(13) 4_666 .
O3 Zn2 O6 86.63(13) 2 .
O6 Zn2 O6 180.000(1) 3_666 .
O11 Zn3 O10 125.31(16) . 4_565
O11 Zn3 O7 114.02(14) . .
O10 Zn3 O7 114.62(15) 4_565 .
O11 Zn3 O14 98.25(16) . .
O10 Zn3 O14 96.30(16) 4_565 .
O7 Zn3 O14 100.30(17) . .
O11 Zn3 C22 102.91(15) . .
O10 Zn3 C22 108.05(15) 4_565 .
O7 Zn3 C22 28.27(15) . .
O14 Zn3 C22 128.48(18) . .
O14 Zn3' O7 128(2) . .
O14 Zn3' O11 110.6(11) . .
O7 Zn3' O11 107.6(11) . .
O14 Zn3' O10 101.4(9) . 4_565
O7 Zn3' O10 102.9(12) . 4_565
O11 Zn3' O10 102.4(15) . 4_565
O14 Zn3' C46 26.6(6) . .
O7 Zn3' C46 108.3(13) . .
O11 Zn3' C46 137.1(12) . .
O10 Zn3' C46 91.7(7) 4_565 .
O9 Zn4 O9 180.00(16) 4_565 2_655
O9 Zn4 O8 92.95(18) 4_565 .
O9 Zn4 O8 87.05(18) 2_655 .
O9 Zn4 O8 87.05(18) 4_565 3_665
O9 Zn4 O8 92.95(18) 2_655 3_665
O8 Zn4 O8 180.0 . 3_665
O9 Zn4 O12 86.01(13) 4_565 3_665
O9 Zn4 O12 93.99(13) 2_655 3_665
O8 Zn4 O12 89.13(13) . 3_665
O8 Zn4 O12 90.87(13) 3_665 3_665
O9 Zn4 O12 93.99(13) 4_565 .
O9 Zn4 O12 86.01(13) 2_655 .
O8 Zn4 O12 90.87(13) . .
O8 Zn4 O12 89.13(13) 3_665 .
O12 Zn4 O12 180.0 3_665 .
C1 O1 Zn1 125.2(3) . .
C1 O1 Zn1' 139.4(13) . .
H1WA O1W H1WB 122.6 . .
C1 O2 Zn2 130.8(3) . .
C14 O3 Zn2 132.0(3) . 2_545
C14 O4 Zn1 114.5(3) . 4_565
C14 O4 Zn1' 124.5(9) . 4_565
C15 O5 Zn1 112.8(3) . .
C15 O5 Zn1' 127.9(13) . .
C15 O6 Zn2 143.3(3) . .
C22 O7 Zn3' 121.4(12) . .
C22 O7 Zn3 103.4(3) . .
C22 O8 Zn4 160.4(4) . .
C35 O9 Zn4 133.8(3) . 2_645
C35 O10 Zn3 130.9(3) . 4_666
C35 O10 Zn3' 143.9(8) . 4_666
C36 O11 Zn3 113.6(3) . .
C36 O11 Zn3' 130.1(10) . .
C36 O12 Zn4 131.3(3) . .
C43 O13 Zn1' 130.8(11) . .
C43 O13 Zn1 124.2(3) . .
C46 O14 Zn3' 121.3(9) . .
C46 O14 Zn3 123.7(4) . .
O2 C1 O1 125.5(4) . .
O2 C1 C2 118.3(4) . .
O1 C1 C2 116.0(4) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 120.2(4) . .
C7 C2 C1 120.6(4) . .
C2 C3 C4 120.4(5) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 121.6(5) . .
C5 C4 H4A 119.2 . .
C3 C4 H4A 119.2 . .
C4 C5 C6 117.7(4) . .
C4 C5 C8 119.7(5) . .
C6 C5 C8 122.6(5) . .
C7 C6 C5 120.9(5) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C2 C7 C6 120.1(5) . .
C2 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C13 C8 C9 118.0(4) . .
C13 C8 C5 120.7(4) . .
C9 C8 C5 121.3(5) . .
C10 C9 C8 121.0(5) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C9 C10 C11 119.7(5) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C12 C11 C10 119.0(4) . .
C12 C11 C14 120.6(4) . .
C10 C11 C14 120.2(4) . .
C11 C12 C13 120.4(5) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C8 C13 C12 121.7(5) . .
C8 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
O4 C14 O3 123.0(4) . .
O4 C14 C11 118.1(4) . .
O3 C14 C11 118.7(4) . .
O5 C15 O6 124.0(4) . .
O5 C15 C16 117.3(4) . .
O6 C15 C16 118.7(5) . .
C17 C16 C21 119.0(5) . .
C17 C16 C15 120.4(5) . .
C21 C16 C15 120.6(4) . .
C16 C17 C18 120.4(5) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C19 C18 C17 121.5(5) . .
C19 C18 H18A 119.2 . .
C17 C18 H18A 119.2 . .
C18 C19 C20 117.1(5) . .
C18 C19 C19 122.0(6) . 3_676
C20 C19 C19 120.9(6) . 3_676
C21 C20 C19 121.0(5) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C16 C21 C20 120.9(5) . .
C16 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
O8 C22 O7 121.8(5) . .
O8 C22 C23 118.8(5) . .
O7 C22 C23 119.3(4) . .
O8 C22 Zn3 73.5(3) . .
O7 C22 Zn3 48.4(2) . .
C23 C22 Zn3 167.5(4) . .
C28 C23 C24 119.8(4) . .
C28 C23 C22 120.2(4) . .
C24 C23 C22 120.0(5) . .
C23 C24 C25 120.0(5) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.8(4) . .
C26 C25 H25A 119.6 . .
C24 C25 H25A 119.6 . .
C25 C26 C27 118.8(4) . .
C25 C26 C29 120.4(4) . .
C27 C26 C29 120.8(4) . .
C26 C27 C28 120.6(5) . .
C26 C27 H27A 119.7 . .
C28 C27 H27A 119.7 . .
C23 C28 C27 120.1(5) . .
C23 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C30 C29 C34 119.0(4) . .
C30 C29 C26 121.9(4) . .
C34 C29 C26 119.1(4) . .
C31 C30 C29 120.5(5) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C30 C31 C32 120.5(5) . .
C30 C31 H31A 119.7 . .
C32 C31 H31A 119.7 . .
C31 C32 C33 119.5(4) . .
C31 C32 C35 120.6(4) . .
C33 C32 C35 119.9(4) . .
C32 C33 C34 120.2(5) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C33 C34 C29 120.2(5) . .
C33 C34 H34A 119.9 . .
C29 C34 H34A 119.9 . .
O9 C35 O10 127.6(4) . .
O9 C35 C32 117.2(4) . .
O10 C35 C32 115.2(4) . .
O12 C36 O11 124.8(4) . .
O12 C36 C37 118.8(4) . .
O11 C36 C37 116.4(4) . .
C42 C37 C38 117.8(5) . .
C42 C37 C36 121.5(4) . .
C38 C37 C36 120.6(5) . .
C39 C38 C37 120.4(6) . .
C39 C38 H38A 119.8 . .
C37 C38 H38A 119.8 . .
C40 C39 C38 121.5(6) . .
C40 C39 H39A 119.2 . .
C38 C39 H39A 119.2 . .
C39 C40 C41 117.9(5) . .
C39 C40 C40 120.7(6) . 3_675
C41 C40 C40 121.4(6) . 3_675
C40 C41 C42 121.1(5) . .
C40 C41 H41A 119.5 . .
C42 C41 H41A 119.5 . .
C37 C42 C41 121.2(5) . .
C37 C42 H42A 119.4 . .
C41 C42 H42A 119.4 . .
O13 C43 N1 123.5(5) . .
N1 C43 Zn1' 149.4(9) . .
O13 C43 H43A 118.2 . .
N1 C43 H43A 118.2 . .
Zn1' C43 H43A 91.8 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N1 C45 H45A 109.5 . .
N1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O14 C46 N2 124.7(6) . .
N2 C46 Zn3' 151.3(8) . .
O14 C46 H46A 101.1 . .
N2 C46 H46A 101.1 . .
Zn3' C46 H46A 101.1 . .
N2 C47 H47A 109.5 . .
N2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N2 C48 H48A 109.5 . .
N2 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N2 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O15 C49 N3 115.6(17) . .
O15 C49 H49A 122.2 . .
N3 C49 H49A 122.2 . .
N3 C50 H50A 109.5 . .
N3 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N3 C51 H51A 109.5 . .
N3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O16 C52 N4 123.8(11) . .
N4 C53 H53A 109.5 . .
N4 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N4 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N4 C54 H54A 109.5 . .
N4 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N4 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O17 C55 N5 126.2(11) . .
O17 C55 H55A 116.9 . .
N5 C55 H55A 116.9 . .
N5 C56 H56A 109.5 . .
N5 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N5 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N5 C57 H57A 109.5 . .
N5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O18 C58 N6 125.2(6) . .
O18 C58 H58A 117.4 . .
N6 C58 H58A 117.4 . .
N6 C59 H59A 109.5 . .
N6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N6 C60 H60A 109.5 . .
N6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C43 N1 C44 120.9(5) . .
C43 N1 C45 121.1(6) . .
C44 N1 C45 118.0(6) . .
C46 N2 C48 122.2(6) . .
C46 N2 C47 118.5(6) . .
C48 N2 C47 118.9(6) . .
C50 N3 C49 126.2(18) . .
C50 N3 C51 113.4(12) . .
C49 N3 C51 120.4(16) . .
C52 N4 C53 124.4(9) . .
C52 N4 C54 119.4(9) . .
C53 N4 C54 115.9(9) . .
C55 N5 C56 124.2(12) . .
C55 N5 C57 116.0(10) . .
C56 N5 C57 119.6(11) . .
C58 N6 C60 119.6(6) . .
C58 N6 C59 120.3(6) . .
C60 N6 C59 120.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.932(3) .
Zn1 O5 1.940(3) .
Zn1 O4 1.940(3) 4_666
Zn1 O13 2.012(4) .
Zn1' O13 1.52(5) .
Zn1' O1 1.97(2) .
Zn1' O5 2.05(2) .
Zn1' O4 2.24(3) 4_666
Zn1' C43 2.52(4) .
Zn2 O2 2.059(3) .
Zn2 O2 2.059(3) 3_666
Zn2 O3 2.074(3) 4_666
Zn2 O3 2.074(3) 2
Zn2 O6 2.099(3) 3_666
Zn2 O6 2.099(3) .
Zn3 O11 1.932(3) .
Zn3 O10 1.936(3) 4_565
Zn3 O7 1.980(3) .
Zn3 O14 1.990(4) .
Zn3 C22 2.577(5) .
Zn3' O14 1.44(3) .
Zn3' O7 1.93(2) .
Zn3' O11 2.13(3) .
Zn3' O10 2.27(3) 4_565
Zn3' C46 2.32(3) .
Zn4 O9 2.017(3) 4_565
Zn4 O9 2.017(3) 2_655
Zn4 O8 2.083(4) .
Zn4 O8 2.083(4) 3_665
Zn4 O12 2.132(3) 3_665
Zn4 O12 2.132(3) .
O1 C1 1.260(6) .
O1W H1WA 0.8400 .
O1W H1WB 0.8499 .
O2 C1 1.246(6) .
O3 C14 1.255(6) .
O3 Zn2 2.074(3) 2_545
O4 C14 1.253(6) .
O4 Zn1 1.940(3) 4_565
O4 Zn1' 2.24(3) 4_565
O5 C15 1.243(6) .
O6 C15 1.244(6) .
O7 C22 1.254(6) .
O8 C22 1.233(6) .
O9 C35 1.238(6) .
O9 Zn4 2.017(3) 2_645
O10 C35 1.252(6) .
O10 Zn3 1.936(3) 4_666
O10 Zn3' 2.27(3) 4_666
O11 C36 1.261(6) .
O12 C36 1.245(5) .
O13 C43 1.248(6) .
O14 C46 1.214(7) .
O15 C49 1.21(3) .
O16 C52 1.227(15) .
O17 C55 1.212(11) .
O18 C58 1.217(8) .
C1 C2 1.499(6) .
C2 C3 1.374(7) .
C2 C7 1.385(7) .
C3 C4 1.392(7) .
C3 H3A 0.9500 .
C4 C5 1.376(7) .
C4 H4A 0.9500 .
C5 C6 1.397(7) .
C5 C8 1.482(6) .
C6 C7 1.393(7) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C13 1.363(7) .
C8 C9 1.405(7) .
C9 C10 1.385(7) .
C9 H9A 0.9500 .
C10 C11 1.403(7) .
C10 H10A 0.9500 .
C11 C12 1.376(7) .
C11 C14 1.488(6) .
C12 C13 1.390(7) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C15 C16 1.508(6) .
C16 C17 1.360(7) .
C16 C21 1.372(8) .
C17 C18 1.397(7) .
C17 H17A 0.9500 .
C18 C19 1.372(8) .
C18 H18A 0.9500 .
C19 C20 1.396(7) .
C19 C19 1.491(9) 3_676
C20 C21 1.379(7) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.499(6) .
C23 C28 1.375(7) .
C23 C24 1.383(7) .
C24 C25 1.388(6) .
C24 H24A 0.9500 .
C25 C26 1.381(7) .
C25 H25A 0.9500 .
C26 C27 1.385(7) .
C26 C29 1.492(6) .
C27 C28 1.391(7) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.392(7) .
C29 C34 1.394(7) .
C30 C31 1.379(7) .
C30 H30A 0.9500 .
C31 C32 1.384(7) .
C31 H31A 0.9500 .
C32 C33 1.386(7) .
C32 C35 1.498(6) .
C33 C34 1.390(6) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C36 C37 1.488(6) .
C37 C42 1.368(7) .
C37 C38 1.394(7) .
C38 C39 1.384(8) .
C38 H38A 0.9500 .
C39 C40 1.367(8) .
C39 H39A 0.9500 .
C40 C41 1.378(7) .
C40 C40 1.491(10) 3_675
C41 C42 1.387(7) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 N1 1.305(7) .
C43 H43A 0.9500 .
C44 N1 1.445(9) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N1 1.471(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 N2 1.322(8) .
C46 H46A 1.0000 .
C47 N2 1.448(9) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 N2 1.423(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 N3 1.46(2) .
C49 H49A 0.9500 .
C50 N3 1.448(17) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N3 1.47(2) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 N4 1.271(14) .
C53 N4 1.421(10) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 N4 1.482(12) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 N5 1.282(12) .
C55 H55A 0.9500 .
C56 N5 1.434(13) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 N5 1.540(17) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 N6 1.323(8) .
C58 H58A 0.9500 .
C59 N6 1.441(9) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 N6 1.439(9) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.84 2.21 3.01(1) 157.2 2
O1W H1WB O16 0.85 1.85 2.64(2) 153.6 .
