#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036766.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_7036766
loop_
_publ_author_name
'McCormick, Laura J.'
'Morris, Samuel A.'
'Teat, Simon J.'
'McPherson, Matthew J.'
'Slawin, Alexandra M. Z.'
'Morris, Russell E.'
_publ_section_title
;
 Coordination polymers of Zn(II) and 5-methoxy isophthalate.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17686
_journal_page_last               17695
_journal_paper_doi               10.1039/c5dt02924d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C36 H36 O27 Zn5'
_chemical_formula_weight         1227.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.291(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4446(18)
_cell_length_b                   27.372(4)
_cell_length_c                   14.877(2)
_cell_measurement_reflns_used    5412
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     4082.4(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Rigaku Mercury2 (2x2 bin mode) SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from 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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42630
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+4.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5859
_reflns_number_total             9371
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02924d2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8789(5) 0.10309(19) 1.2927(3) 0.0213(10) Uani 1 1 d . . .
C2 C 0.8192(5) 0.12905(19) 1.3601(3) 0.0219(11) Uani 1 1 d . . .
C3 C 0.7705(4) 0.10245(18) 1.4231(3) 0.0193(10) Uani 1 1 d . . .
H3 H 0.7786 0.0679 1.4254 0.023 Uiso 1 1 calc R . .
C4 C 0.7105(5) 0.12632(18) 1.4823(3) 0.0203(10) Uani 1 1 d . . .
C5 C 0.6499(4) 0.09835(18) 0.5452(3) 0.0179(10) Uani 1 1 d . . .
C6 C 0.7006(5) 0.17742(19) 1.4803(4) 0.0271(12) Uani 1 1 d . . .
H6 H 0.6603 0.1939 1.5216 0.033 Uiso 1 1 calc R . .
C7 C 0.7497(6) 0.2037(2) 1.4179(4) 0.0349(13) Uani 1 1 d . . .
C8 C 0.8073(5) 0.17907(19) 1.3568(4) 0.0285(12) Uani 1 1 d . . .
H8 H 0.8385 0.1970 1.3125 0.034 Uiso 1 1 calc R . .
C9 C 0.6775(9) 0.2804(2) 1.4633(6) 0.069(3) Uani 1 1 d . . .
H9A H 0.5846 0.2694 1.4481 0.104 Uiso 1 1 calc R . .
H9B H 0.6798 0.3153 1.4488 0.104 Uiso 1 1 calc R . .
H9C H 0.7206 0.2752 1.5301 0.104 Uiso 1 1 calc R . .
C10 C 0.5898(4) 0.09071(19) 1.1044(3) 0.0191(10) Uani 1 1 d . . .
C11 C 0.5228(5) 0.11673(19) 1.1674(3) 0.0208(10) Uani 1 1 d . . .
C12 C 0.4826(4) 0.09123(18) 1.2343(3) 0.0194(10) Uani 1 1 d . . .
H12 H 0.5009 0.0573 1.2426 0.023 Uiso 1 1 calc R . .
C13 C 0.4154(5) 0.11507(18) 1.2897(3) 0.0210(10) Uani 1 1 d . . .
C14 C 0.3744(5) 0.08753(18) 1.3647(3) 0.0205(10) Uani 1 1 d . . .
C15 C 0.3879(6) 0.16483(19) 1.2770(4) 0.0295(12) Uani 1 1 d . . .
H15 H 0.3389 0.1811 1.3130 0.035 Uiso 1 1 calc R . .
C16 C 0.4327(6) 0.1904(2) 1.2109(4) 0.0344(13) Uani 1 1 d . A .
C17 C 0.4996(5) 0.1664(2) 1.1553(4) 0.0291(12) Uani 1 1 d . . .
H17 H 0.5289 0.1839 1.1095 0.035 Uiso 1 1 calc R . .
C18A C 0.501(2) 0.2679(5) 1.1649(12) 0.029(5) Uiso 0.43(3) 1 d P A 1
H18A H 0.5929 0.2604 1.2017 0.044 Uiso 0.43(3) 1 calc PR A 1
H18B H 0.4849 0.3030 1.1685 0.044 Uiso 0.43(3) 1 calc PR A 1
H18C H 0.4894 0.2586 1.0995 0.044 Uiso 0.43(3) 1 calc PR A 1
C18B C 0.4424(16) 0.2683(4) 1.1385(9) 0.027(3) Uiso 0.57(3) 1 d P A 2
H18D H 0.5400 0.2694 1.1547 0.041 Uiso 0.57(3) 1 calc PR A 2
H18E H 0.4073 0.3014 1.1391 0.041 Uiso 0.57(3) 1 calc PR A 2
H18F H 0.4073 0.2541 1.0759 0.041 Uiso 0.57(3) 1 calc PR A 2
C19 C 0.8677(4) 0.08021(18) 0.8599(3) 0.0178(10) Uani 1 1 d . . .
C20 C 0.9127(4) 0.10850(18) 0.7882(3) 0.0175(10) Uani 1 1 d . . .
C21 C 0.9749(4) 0.08426(19) 0.7296(3) 0.0203(10) Uani 1 1 d . . .
H21 H 0.9886 0.0500 0.7349 0.024 Uiso 1 1 calc R . .
C22 C 1.0165(5) 0.11067(18) 0.6637(3) 0.0205(10) Uani 1 1 d . . .
C23 C 1.0783(5) 0.08497(19) 0.5976(3) 0.0204(10) Uani 1 1 d . . .
C24 C 1.0043(5) 0.16087(19) 0.6591(4) 0.0278(12) Uani 1 1 d . . .
H24 H 1.0368 0.1788 0.6154 0.033 Uiso 1 1 calc R . .
C25 C 0.9446(6) 0.1849(2) 0.7187(4) 0.0370(14) Uani 1 1 d . B .
C26 C 0.8951(5) 0.15862(19) 0.7818(4) 0.0271(12) Uani 1 1 d . . .
H26 H 0.8495 0.1749 0.8201 0.033 Uiso 1 1 calc R . .
C27A C 1.0285(19) 0.2625(4) 0.6840(12) 0.028(4) Uiso 0.47(3) 1 d P B 1
H27A H 1.1186 0.2513 0.7168 0.042 Uiso 0.47(3) 1 calc PR B 1
H27B H 1.0207 0.2975 0.6956 0.042 Uiso 0.47(3) 1 calc PR B 1
H27C H 1.0117 0.2569 0.6166 0.042 Uiso 0.47(3) 1 calc PR B 1
C27B C 0.9705(18) 0.2633(4) 0.6542(10) 0.030(4) Uiso 0.53(3) 1 d P B 2
H27D H 1.0679 0.2616 0.6685 0.045 Uiso 0.53(3) 1 calc PR B 2
H27E H 0.9433 0.2973 0.6582 0.045 Uiso 0.53(3) 1 calc PR B 2
H27F H 0.9302 0.2509 0.5907 0.045 Uiso 0.53(3) 1 calc PR B 2
C28 C 0.4341(5) 0.11010(18) 0.8291(3) 0.0197(10) Uani 1 1 d . . .
C29 C 0.3450(5) 0.13637(18) 0.8765(3) 0.0194(10) Uani 1 1 d . . .
C30 C 0.2862(4) 0.10920(18) 0.9333(3) 0.0187(10) Uani 1 1 d . . .
H30 H 0.3022 0.0751 0.9413 0.022 Uiso 1 1 calc R . .
C31 C 0.2036(5) 0.13293(19) 0.9781(3) 0.0212(11) Uani 1 1 d . . .
C32 C 1.1317(5) 0.10426(18) 1.0343(3) 0.0192(10) Uani 1 1 d . . .
C33 C 0.1826(5) 0.18310(19) 0.9686(4) 0.0266(12) Uani 1 1 d . . .
H33 H 0.1279 0.1991 1.0008 0.032 Uiso 1 1 calc R . .
C34 C 0.2422(6) 0.20946(18) 0.9116(4) 0.0308(12) Uani 1 1 d . . .
C35 C 0.3209(5) 0.18541(19) 0.8633(4) 0.0273(12) Uani 1 1 d . . .
H35 H 0.3575 0.2031 0.8214 0.033 Uiso 1 1 calc R . .
C36 C 0.1409(8) 0.2841(2) 0.9384(6) 0.063(2) Uani 1 1 d . . .
H36A H 0.0538 0.2679 0.9221 0.095 Uiso 1 1 calc R . .
H36B H 0.1300 0.3179 0.9154 0.095 Uiso 1 1 calc R . .
H36C H 0.1788 0.2842 1.0065 0.095 Uiso 1 1 calc R . .
O1 O 0.8829(4) 0.05756(14) 1.2912(3) 0.0360(9) Uani 1 1 d . . .
O1H O 0.3909(3) 0.03769(12) 0.5767(2) 0.0198(7) Uani 1 1 d . . .
H1H H 0.3577 0.0122 0.6128 0.024 Uiso 1 1 calc R . .
O1W O 0.1432(3) 0.01146(12) 0.4084(2) 0.0217(7) Uani 1 1 d D . .
O2 O 0.9225(4) 0.12914(13) 1.2377(2) 0.0282(8) Uani 1 1 d . . .
O2H O 0.8754(3) 0.03651(12) 1.0689(2) 0.0188(7) Uani 1 1 d . . .
H2H H 0.8482 0.0115 1.1089 0.023 Uiso 1 1 calc R . .
O2W O 0.6342(3) 0.03102(13) 0.7391(2) 0.0254(8) Uani 1 1 d D . .
O3 O 0.6564(3) 0.05189(12) 0.5454(2) 0.0213(7) Uani 1 1 d . . .
O3W O 0.6492(3) -0.00259(12) 0.9175(2) 0.0208(7) Uani 1 1 d D . .
O4 O 0.5922(4) 0.12174(13) 0.5956(2) 0.0274(8) Uani 1 1 d . . .
O4W O 1.1345(3) 0.04424(13) 1.2316(2) 0.0250(8) Uani 1 1 d D . .
O5 O 0.7463(5) 0.25345(15) 1.4095(4) 0.0598(15) Uani 1 1 d . . .
O5W O 0.6880(4) -0.01176(15) 1.2709(3) 0.0317(9) Uani 1 1 d D . .
O6 O 0.5830(3) 0.04461(13) 1.0956(2) 0.0228(8) Uani 1 1 d . . .
O7 O 0.6517(3) 0.11585(13) 1.0585(2) 0.0257(8) Uani 1 1 d . . .
O8 O 0.4158(3) 0.04407(12) 1.3809(2) 0.0213(7) Uani 1 1 d . . .
O9 O 0.2990(3) 0.10813(13) 1.4049(2) 0.0249(8) Uani 1 1 d . . .
O10 O 0.4032(6) 0.23929(15) 1.2041(4) 0.0624(15) Uani 1 1 d . . .
O11 O 0.9096(3) 0.03649(12) 0.8765(2) 0.0196(7) Uani 1 1 d . . .
O12 O 0.7902(3) 0.10076(12) 0.8988(2) 0.0221(7) Uani 1 1 d . . .
O13 O 1.0684(3) 0.03993(13) 0.5850(2) 0.0246(8) Uani 1 1 d . . .
O14 O 1.1416(3) 0.11190(13) 0.5540(2) 0.0250(8) Uani 1 1 d . . .
O15 O 0.9274(6) 0.23450(15) 0.7193(4) 0.0631(16) Uani 1 1 d . . .
O16 O 0.5047(3) 0.07613(13) 0.8693(2) 0.0262(8) Uani 1 1 d . . .
O17 O 0.4277(3) 0.12376(13) 0.7455(2) 0.0250(8) Uani 1 1 d . . .
O18 O 1.1411(3) 0.05807(12) 1.0351(2) 0.0210(7) Uani 1 1 d . . .
O19 O 1.0618(3) 0.12737(12) 1.0767(2) 0.0233(8) Uani 1 1 d . . .
O20 O 0.2285(5) 0.25858(15) 0.8961(3) 0.0507(13) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.0000 0.5000 0.01759(17) Uani 1 2 d S . .
Zn2 Zn 0.22967(5) 0.06717(2) 0.49057(4) 0.02102(14) Uani 1 1 d . . .
Zn3 Zn 0.50851(6) 0.08203(2) 0.67315(4) 0.02187(14) Uani 1 1 d . . .
Zn4 Zn 1.0000 0.0000 1.0000 0.01682(17) Uani 1 2 d S . .
Zn5 Zn 0.98310(6) 0.08564(2) 1.15603(4) 0.02122(14) Uani 1 1 d . . .
Zn6 Zn 0.69642(5) 0.06403(2) 0.97738(4) 0.01979(14) Uani 1 1 d . . .
H1A H 0.204(3) -0.0113(13) 0.435(3) 0.030 Uiso 1 1 d D . .
H1B H 0.0618(19) -0.0014(15) 0.402(4) 0.030 Uiso 1 1 d D . .
H2B H 0.632(5) 0.0224(16) 0.7966(14) 0.030 Uiso 1 1 d D . .
H5A H 0.762(3) 0.0069(16) 1.288(3) 0.030 Uiso 1 1 d D . .
H5B H 0.641(4) -0.0035(17) 1.2125(16) 0.030 Uiso 1 1 d D . .
H2A H 0.617(5) 0.0048(11) 0.701(2) 0.030 Uiso 1 1 d D . .
H3A H 0.571(3) -0.0168(17) 0.915(4) 0.030 Uiso 1 1 d D . .
H3B H 0.714(3) -0.025(2) 0.935(4) 0.030 Uiso 1 1 d D . .
H4A H 1.132(5) 0.0332(15) 1.2881(16) 0.030 Uiso 1 1 d D . .
H4B H 1.134(5) 0.0183(11) 1.194(3) 0.030 Uiso 1 1 d 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'
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 C1 O2 122.2(5) . .
O1 C1 C2 120.5(4) . .
O2 C1 C2 117.3(4) . .
C8 C2 C3 119.9(5) . .
C8 C2 C1 119.9(4) . .
C3 C2 C1 120.1(5) . .
C4 C3 C2 120.0(5) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C6 120.1(5) . .
C3 C4 C5 120.6(5) . 1_556
C6 C4 C5 119.2(4) . 1_556
O4 C5 O3 122.6(4) . .
O4 C5 C4 118.3(4) . 1_554
O3 C5 C4 119.1(4) . 1_554
C7 C6 C4 119.7(5) . .
C7 C6 H6 120.2 . .
C4 C6 H6 120.2 . .
O5 C7 C6 125.1(5) . .
O5 C7 C8 115.2(5) . .
C6 C7 C8 119.6(5) . .
C2 C8 C7 120.6(5) . .
C2 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O7 C10 O6 120.4(4) . .
O7 C10 C11 118.5(5) . .
O6 C10 C11 121.0(4) . .
O7 C10 Zn6 50.4(2) . .
O6 C10 Zn6 70.3(3) . .
C11 C10 Zn6 167.4(4) . .
C12 C11 C17 121.1(4) . .
C12 C11 C10 120.2(5) . .
C17 C11 C10 118.7(4) . .
C11 C12 C13 120.0(5) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C15 119.9(5) . .
C12 C13 C14 120.1(4) . .
C15 C13 C14 120.0(4) . .
O9 C14 O8 124.1(4) . .
O9 C14 C13 118.5(4) . .
O8 C14 C13 117.3(4) . .
C16 C15 C13 119.4(5) . .
C16 C15 H15 120.3 . .
C13 C15 H15 120.3 . .
O10 C16 C17 123.9(5) . .
O10 C16 C15 115.5(5) . .
C17 C16 C15 120.6(5) . .
C11 C17 C16 119.0(5) . .
C11 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
O10 C18A H18A 109.5 . .
O10 C18A H18B 109.5 . .
O10 C18A H18C 109.5 . .
O10 C18B H18D 109.5 . .
O10 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
O10 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
O12 C19 O11 124.3(4) . .
O12 C19 C20 118.0(4) . .
O11 C19 C20 117.7(4) . .
C26 C20 C21 120.4(4) . .
C26 C20 C19 120.0(4) . .
C21 C20 C19 119.6(4) . .
C22 C21 C20 119.3(5) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C24 C22 C21 120.8(4) . .
C24 C22 C23 119.2(4) . .
C21 C22 C23 120.0(4) . .
O13 C23 O14 121.7(4) . .
O13 C23 C22 122.1(4) . .
O14 C23 C22 116.2(4) . .
O13 C23 Zn2 76.1(3) . 1_655
O14 C23 Zn2 46.0(2) . 1_655
C22 C23 Zn2 160.9(4) . 1_655
C22 C24 C25 119.6(5) . .
C22 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
O15 C25 C24 124.0(5) . .
O15 C25 C26 115.7(5) . .
C24 C25 C26 120.3(5) . .
C20 C26 C25 119.5(5) . .
C20 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
O15 C27A H27A 109.5 . .
O15 C27A H27B 109.5 . .
O15 C27A H27C 109.5 . .
O15 C27B H27D 109.5 . .
O15 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
O15 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
O16 C28 O17 123.4(4) . .
O16 C28 C29 120.0(4) . .
O17 C28 C29 116.5(4) . .
C35 C29 C30 121.0(4) . .
C35 C29 C28 121.1(4) . .
C30 C29 C28 117.8(4) . .
C31 C30 C29 118.7(5) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C33 120.9(5) . .
C30 C31 C32 120.0(5) . 1_455
C33 C31 C32 119.0(4) . 1_455
O19 C32 O18 123.4(4) . .
O19 C32 C31 118.0(4) . 1_655
O18 C32 C31 118.6(4) . 1_655
C34 C33 C31 119.4(5) . .
C34 C33 H33 120.3 . .
C31 C33 H33 120.3 . .
O20 C34 C33 124.9(5) . .
O20 C34 C35 115.2(5) . .
C33 C34 C35 119.9(5) . .
C29 C35 C34 119.9(5) . .
C29 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
O20 C36 H36A 109.5 . .
O20 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O20 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C1 O1 Zn5 75.2(3) . .
Zn2 O1H Zn3 117.00(16) . .
Zn2 O1H Zn1 109.99(14) . .
Zn3 O1H Zn1 111.62(15) . .
Zn2 O1H H1H 105.8 . .
Zn3 O1H H1H 105.8 . .
Zn1 O1H H1H 105.8 . .
Zn2 O1W H1A 97(3) . .
Zn2 O1W H1B 128(3) . .
H1A O1W H1B 108(2) . .
C1 O2 Zn5 107.5(3) . .
Zn5 O2H Zn6 114.54(15) . .
Zn5 O2H Zn4 108.86(14) . .
Zn6 O2H Zn4 114.06(14) . .
Zn5 O2H H2H 106.2 . .
Zn6 O2H H2H 106.2 . .
Zn4 O2H H2H 106.2 . .
Zn3 O2W H2B 118(3) . .
Zn3 O2W H2A 105(3) . .
H2B O2W H2A 109(2) . .
C5 O3 Zn1 129.1(3) . .
Zn6 O3W H3A 121(3) . .
Zn6 O3W H3B 115(3) . .
H3A O3W H3B 108(4) . .
C5 O4 Zn3 115.8(3) . .
Zn5 O4W H4A 119(3) . .
Zn5 O4W H4B 103(3) . .
H4A O4W H4B 108(2) . .
C7 O5 C9 118.0(5) . .
H5A O5W H5B 109(2) . .
C10 O6 Zn6 80.4(3) . .
C10 O7 Zn6 100.4(3) . .
C14 O8 Zn1 137.2(3) . 1_556
C14 O9 Zn2 116.5(3) . 1_556
C16 O10 C18B 119.9(6) . .
C16 O10 C18A 111.5(7) . .
C18B O10 C18A 24.4(5) . .
C19 O11 Zn4 132.2(3) . .
C19 O12 Zn6 122.1(3) . .
C23 O14 Zn2 105.5(3) . 1_655
C25 O15 C27B 118.6(6) . .
C25 O15 C27A 113.2(6) . .
C27B O15 C27A 25.1(5) . .
C28 O16 Zn6 139.6(3) . .
C28 O17 Zn3 117.3(3) . .
C32 O18 Zn4 134.1(3) . .
C32 O19 Zn5 113.9(3) . .
C34 O20 C36 117.2(4) . .
O1H Zn1 O1H 180.00(12) . 3_656
O1H Zn1 O8 89.23(12) . 3_657
O1H Zn1 O8 90.77(12) 3_656 3_657
O1H Zn1 O8 90.77(12) . 1_554
O1H Zn1 O8 89.23(12) 3_656 1_554
O8 Zn1 O8 180.0 3_657 1_554
O1H Zn1 O3 90.88(13) . 3_656
O1H Zn1 O3 89.12(13) 3_656 3_656
O8 Zn1 O3 89.26(13) 3_657 3_656
O8 Zn1 O3 90.74(13) 1_554 3_656
O1H Zn1 O3 89.12(13) . .
O1H Zn1 O3 90.88(13) 3_656 .
O8 Zn1 O3 90.74(13) 3_657 .
O8 Zn1 O3 89.26(13) 1_554 .
O3 Zn1 O3 180.0(3) 3_656 .
O14 Zn2 O1H 112.18(14) 1_455 .
O14 Zn2 O9 105.43(14) 1_455 1_554
O1H Zn2 O9 104.42(14) . 1_554
O14 Zn2 O1W 125.87(14) 1_455 .
O1H Zn2 O1W 103.94(14) . .
O9 Zn2 O1W 102.83(14) 1_554 .
O14 Zn2 C23 28.53(15) 1_455 1_455
O1H Zn2 C23 103.55(14) . 1_455
O9 Zn2 C23 133.37(15) 1_554 1_455
O1W Zn2 C23 105.65(15) . 1_455
O14 Zn2 O13 56.29(13) 1_455 1_455
O1H Zn2 O13 95.52(13) . 1_455
O9 Zn2 O13 157.48(13) 1_554 1_455
O1W Zn2 O13 82.00(12) . 1_455
C23 Zn2 O13 27.90(13) 1_455 1_455
O17 Zn3 O4 109.79(15) . .
O17 Zn3 O2W 118.49(14) . .
O4 Zn3 O2W 109.86(15) . .
O17 Zn3 O1H 118.83(14) . .
O4 Zn3 O1H 101.46(14) . .
O2W Zn3 O1H 96.63(14) . .
O11 Zn4 O11 180.00(12) 3_757 .
O11 Zn4 O2H 89.28(12) 3_757 .
O11 Zn4 O2H 90.72(12) . .
O11 Zn4 O2H 90.72(12) 3_757 3_757
O11 Zn4 O2H 89.28(12) . 3_757
O2H Zn4 O2H 180.00(13) . 3_757
O11 Zn4 O18 88.25(13) 3_757 3_757
O11 Zn4 O18 91.75(13) . 3_757
O2H Zn4 O18 89.66(12) . 3_757
O2H Zn4 O18 90.34(12) 3_757 3_757
O11 Zn4 O18 91.75(13) 3_757 .
O11 Zn4 O18 88.25(13) . .
O2H Zn4 O18 90.34(12) . .
O2H Zn4 O18 89.66(12) 3_757 .
O18 Zn4 O18 180.0(3) 3_757 .
O2 Zn5 O19 106.48(15) . .
O2 Zn5 O2H 127.12(15) . .
O19 Zn5 O2H 104.83(14) . .
O2 Zn5 O4W 109.91(15) . .
O19 Zn5 O4W 105.38(14) . .
O2H Zn5 O4W 101.31(14) . .
O2 Zn5 O1 55.08(13) . .
O19 Zn5 O1 161.05(13) . .
O2H Zn5 O1 91.57(13) . .
O4W Zn5 O1 80.03(14) . .
O12 Zn6 O7 103.42(14) . .
O12 Zn6 O3W 107.12(14) . .
O7 Zn6 O3W 146.44(14) . .
O12 Zn6 O2H 93.78(13) . .
O7 Zn6 O2H 100.23(13) . .
O3W Zn6 O2H 91.40(13) . .
O12 Zn6 O16 89.53(13) . .
O7 Zn6 O16 90.89(14) . .
O3W Zn6 O16 75.91(13) . .
O2H Zn6 O16 167.30(13) . .
O12 Zn6 O6 161.83(13) . .
O7 Zn6 O6 58.46(13) . .
O3W Zn6 O6 90.77(12) . .
O2H Zn6 O6 88.78(12) . .
O16 Zn6 O6 91.89(12) . .
O12 Zn6 C10 132.61(15) . .
O7 Zn6 C10 29.21(15) . .
O3W Zn6 C10 118.65(15) . .
O2H Zn6 C10 96.62(13) . .
O16 Zn6 C10 90.09(13) . .
O6 Zn6 C10 29.32(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.247(6) .
C1 O2 1.263(6) .
C1 C2 1.499(7) .
C2 C8 1.374(7) .
C2 C3 1.391(7) .
C3 C4 1.381(6) .
C3 H3 0.9500 .
C4 C6 1.402(7) .
C4 C5 1.481(6) 1_556
C5 O4 1.261(6) .
C5 O3 1.273(6) .
C5 C4 1.481(6) 1_554
C6 C7 1.381(7) .
C6 H6 0.9500 .
C7 O5 1.367(7) .
C7 C8 1.396(7) .
C8 H8 0.9500 .
C9 O5 1.424(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 O7 1.267(6) .
C10 O6 1.269(6) .
C10 C11 1.498(6) .
C10 Zn6 2.555(5) .
C11 C12 1.374(7) .
C11 C17 1.385(7) .
C12 C13 1.387(6) .
C12 H12 0.9500 .
C13 C15 1.394(7) .
C13 C14 1.504(7) .
C14 O9 1.249(6) .
C14 O8 1.266(6) .
C15 C16 1.391(7) .
C15 H15 0.9500 .
C16 O10 1.370(7) .
C16 C17 1.388(7) .
C17 H17 0.9500 .
C18A O10 1.531(15) .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C18B O10 1.406(10) .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 O12 1.253(5) .
C19 O11 1.275(6) .
C19 C20 1.497(6) .
C20 C26 1.384(7) .
C20 C21 1.393(6) .
C21 C22 1.383(7) .
C21 H21 0.9500 .
C22 C24 1.380(7) .
C22 C23 1.494(7) .
C23 O13 1.247(6) .
C23 O14 1.282(6) .
C23 Zn2 2.586(5) 1_655
C24 C25 1.385(7) .
C24 H24 0.9500 .
C25 O15 1.368(7) .
C25 C26 1.393(7) .
C26 H26 0.9500 .
C27A O15 1.514(13) .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C27B O15 1.417(11) .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28 O16 1.232(6) .
C28 O17 1.283(6) .
C28 C29 1.499(6) .
C29 C35 1.370(7) .
C29 C30 1.391(6) .
C30 C31 1.391(6) .
C30 H30 0.9500 .
C31 C33 1.392(7) .
C31 C32 1.494(7) 1_455
C32 O19 1.261(5) .
C32 O18 1.268(6) .
C32 C31 1.494(7) 1_655
C33 C34 1.386(7) .
C33 H33 0.9500 .
C34 O20 1.365(6) .
C34 C35 1.399(7) .
C35 H35 0.9500 .
C36 O20 1.430(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O1 Zn5 2.629(4) .
O1H Zn2 1.979(3) .
O1H Zn3 2.013(3) .
O1H Zn1 2.096(3) .
O1H H1H 1.0000 .
O1W Zn2 2.004(3) .
O1W H1A 0.897(10) .
O1W H1B 0.900(10) .
O2 Zn5 1.931(3) .
O2H Zn5 1.984(3) .
O2H Zn6 2.119(3) .
O2H Zn4 2.119(3) .
O2H H2H 1.0000 .
O2W Zn3 1.978(4) .
O2W H2B 0.895(10) .
O2W H2A 0.896(10) .
O3 Zn1 2.127(3) .
O3W Zn6 2.029(3) .
O3W H3A 0.899(10) .
O3W H3B 0.90(4) .
O4 Zn3 1.960(3) .
O4W Zn5 2.013(4) .
O4W H4A 0.901(10) .
O4W H4B 0.899(10) .
O5W H5A 0.901(10) .
O5W H5B 0.899(10) .
O6 Zn6 2.439(3) .
O7 Zn6 2.000(3) .
O8 Zn1 2.120(3) 1_556
O9 Zn2 1.981(3) 1_556
O11 Zn4 2.071(3) .
O12 Zn6 1.995(3) .
O14 Zn2 1.930(3) 1_655
O16 Zn6 2.213(3) .
O17 Zn3 1.920(3) .
O18 Zn4 2.130(3) .
O19 Zn5 1.979(3) .
Zn1 O1H 2.096(3) 3_656
Zn1 O8 2.120(3) 3_657
Zn1 O8 2.120(3) 1_554
Zn1 O3 2.127(3) 3_656
Zn2 O14 1.930(3) 1_455
Zn2 O9 1.981(3) 1_554
Zn2 C23 2.586(5) 1_455
Zn2 O13 2.587(3) 1_455
Zn4 O11 2.071(3) 3_757
Zn4 O2H 2.119(3) 3_757
Zn4 O18 2.130(3) 3_757
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
O5W H5A O1 0.901(10) 1.867(19) 2.737(5) 162(4) .
O5W H5B O6 0.899(10) 2.13(2) 2.964(5) 154(4) .
O2W H2B O3W 0.895(10) 1.884(14) 2.771(5) 171(5) .
O2W H2A O8 0.896(10) 1.781(11) 2.676(5) 175(4) 3_657
O1H H1H O5W 1.00 1.92 2.715(5) 134.4 3_657
O3W H3A O6 0.899(10) 1.743(12) 2.642(5) 177(5) 3_657
O3W H3B O18 0.90(4) 1.71(4) 2.595(5) 167(5) 3_757
O4W H4B O11 0.899(10) 1.816(18) 2.696(5) 165(5) 3_757
O1W H1A O3 0.897(10) 1.790(19) 2.656(5) 161(5) 3_656
O1W H1B O13 0.900(10) 1.773(18) 2.645(5) 162(4) 3_656
O4W H4A O1W 0.901(10) 1.859(12) 2.757(5) 175(5) 1_656
