#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:58:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179606 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/70/4507073.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_4507073
loop_
_publ_author_name
'Xue, Yun-Shan'
'Jin, Feng-Yan'
'Zhou, Lian'
'Liu, Mei-Pin'
'Xu, Yan'
'Du, Hong-Bin'
'Fang, Min'
'You, Xiao-Zeng'
_publ_section_title
;
 Structural Diversity and Properties of Coordination Polymers Built from a
 Rigid Octadentenate Carboxylic Acid
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6158
_journal_paper_doi               10.1021/cg301319u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C82 H94 N8 O38 Si2 Zn5'
_chemical_formula_weight         2182.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.768(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.168(8)
_cell_length_b                   18.615(6)
_cell_length_c                   25.483(8)
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.576
_cell_measurement_theta_min      2.188
_cell_volume                     10759(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1428
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33352
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         13072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7046
_reflns_number_total             13072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301319u_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4507073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.3997(2) 0.7115(3) 0.97030(19) 0.0266(11) Uani 1 1 d .
C2 C 0.38870(18) 0.6944(2) 0.91199(17) 0.0188(9) Uani 1 1 d .
C3 C 0.35415(18) 0.6355(3) 0.89170(18) 0.0232(10) Uani 1 1 d .
H29A H 0.3384 0.6066 0.9150 0.028 Uiso 1 1 calc R
C4 C 0.34248(17) 0.6187(2) 0.83621(17) 0.0185(9) Uani 1 1 d .
C5 C 0.36928(17) 0.6611(2) 0.80292(17) 0.0192(9) Uani 1 1 d .
H17A H 0.3631 0.6507 0.7665 0.023 Uiso 1 1 calc R
C6 C 0.40525(18) 0.7188(2) 0.82346(17) 0.0185(9) Uani 1 1 d .
C7 C 0.41411(19) 0.7356(2) 0.87730(18) 0.0241(10) Uani 1 1 d .
H37A H 0.4373 0.7750 0.8905 0.029 Uiso 1 1 calc R
C8 C 0.43455(19) 0.7614(2) 0.7854(2) 0.0247(10) Uani 1 1 d .
C9 C 0.2912(3) 0.3227(3) 0.9501(2) 0.0363(13) Uani 1 1 d .
C10 C 0.3236(2) 0.3654(3) 0.91659(18) 0.0278(11) Uani 1 1 d .
C11 C 0.29583(19) 0.4208(2) 0.88454(17) 0.0204(9) Uani 1 1 d .
H15A H 0.2561 0.4298 0.8833 0.024 Uiso 1 1 calc R
C12 C 0.32602(18) 0.4628(2) 0.85449(17) 0.0196(9) Uani 1 1 d .
C13 C 0.3860(2) 0.4485(3) 0.85682(19) 0.0297(11) Uani 1 1 d .
H28A H 0.4069 0.4766 0.8369 0.036 Uiso 1 1 calc R
C14 C 0.4145(2) 0.3936(3) 0.8881(2) 0.0364(13) Uani 1 1 d .
C15 C 0.3839(2) 0.3519(3) 0.9179(2) 0.0353(13) Uani 1 1 d .
H41A H 0.4030 0.3148 0.9389 0.042 Uiso 1 1 calc R
C16 C 0.4810(3) 0.3823(4) 0.8898(3) 0.0525(17) Uani 1 1 d .
C17 C 0.1447(2) 0.7038(3) 0.8939(2) 0.0354(13) Uani 1 1 d .
C18 C 0.15277(19) 0.6373(3) 0.8632(2) 0.0286(11) Uani 1 1 d .
C19 C 0.1074(2) 0.5885(3) 0.8484(2) 0.0292(11) Uani 1 1 d .
H36A H 0.0707 0.5979 0.8563 0.035 Uiso 1 1 calc R
C20 C 0.11628(19) 0.5261(2) 0.82202(18) 0.0237(10) Uani 1 1 d .
C21 C 0.17064(18) 0.5126(2) 0.81003(17) 0.0213(10) Uani 1 1 d .
H19A H 0.1762 0.4705 0.7920 0.026 Uiso 1 1 calc R
C22 C 0.21752(18) 0.5604(2) 0.82424(16) 0.0177(9) Uani 1 1 d .
C23 C 0.20717(19) 0.6222(2) 0.85124(18) 0.0235(10) Uani 1 1 d .
H31A H 0.2379 0.6547 0.8616 0.028 Uiso 1 1 calc R
C24 C 0.0657(2) 0.4735(3) 0.8076(2) 0.0333(12) Uani 1 1 d .
C25 C 0.2330(2) 0.6196(3) 0.6071(2) 0.0381(13) Uani 1 1 d .
C26 C 0.2666(2) 0.5674(3) 0.64713(19) 0.0306(11) Uani 1 1 d .
C27 C 0.3005(2) 0.5138(3) 0.63130(19) 0.0268(11) Uani 1 1 d .
H33A H 0.3039 0.5106 0.5956 0.032 Uiso 1 1 calc R
C28 C 0.3299(2) 0.4641(3) 0.66871(19) 0.0271(11) Uani 1 1 d .
C29 C 0.32632(18) 0.4711(2) 0.72234(18) 0.0233(10) Uani 1 1 d .
H24A H 0.3470 0.4391 0.7473 0.028 Uiso 1 1 calc R
C30 C 0.29216(18) 0.5256(2) 0.73980(17) 0.0201(10) Uani 1 1 d .
C31 C 0.2629(2) 0.5719(3) 0.70082(19) 0.0273(11) Uani 1 1 d .
H34A H 0.2396 0.6079 0.7110 0.033 Uiso 1 1 calc R
C32 C 0.3650(2) 0.4039(3) 0.6515(2) 0.0342(12) Uani 1 1 d .
C33 C 0.3715(4) 0.7045(6) 0.6187(3) 0.126(4) Uani 1 1 d .
H9AA H 0.3615 0.7526 0.6065 0.189 Uiso 1 1 calc R
H9AB H 0.3521 0.6931 0.6475 0.189 Uiso 1 1 calc R
H9AC H 0.3591 0.6714 0.5897 0.189 Uiso 1 1 calc R
C34 C 0.4556(6) 0.6127(7) 0.6676(7) 0.216(8) Uani 1 1 d .
H8AA H 0.4977 0.6103 0.6791 0.324 Uiso 1 1 calc R
H8AB H 0.4427 0.5756 0.6417 0.324 Uiso 1 1 calc R
H8AC H 0.4374 0.6061 0.6978 0.324 Uiso 1 1 calc R
C35 C 0.2084(4) 0.6468(5) 0.0512(3) 0.088(3) Uani 1 1 d .
H7AA H 0.2115 0.6947 0.0654 0.132 Uiso 1 1 calc R
H7AB H 0.2188 0.6130 0.0800 0.132 Uiso 1 1 calc R
H7AC H 0.1686 0.6381 0.0326 0.132 Uiso 1 1 calc R
C36 C 0.2457(4) 0.5636(5) -0.0106(3) 0.099(3) Uani 1 1 d .
H6AA H 0.2713 0.5608 -0.0357 0.149 Uiso 1 1 calc R
H6AB H 0.2059 0.5537 -0.0286 0.149 Uiso 1 1 calc R
H6AC H 0.2577 0.5290 0.0174 0.149 Uiso 1 1 calc R
C37 C 0.8942(5) 0.5246(7) 0.8364(4) 0.153(5) Uani 1 1 d .
H5AA H 0.8827 0.5295 0.7982 0.230 Uiso 1 1 calc R
H5AB H 0.9245 0.5589 0.8500 0.230 Uiso 1 1 calc R
H5AC H 0.8607 0.5331 0.8524 0.230 Uiso 1 1 calc R
C38 C 0.9369(4) 0.4391(6) 0.9078(4) 0.125(4) Uani 1 1 d .
H4AA H 0.9515 0.3909 0.9133 0.187 Uiso 1 1 calc R
H4AB H 0.9047 0.4457 0.9257 0.187 Uiso 1 1 calc R
H4AC H 0.9679 0.4723 0.9220 0.187 Uiso 1 1 calc R
C39 C 0.1947(5) 0.7727(6) 0.7425(5) 0.145(5) Uani 1 1 d .
H1AA H 0.1763 0.7768 0.7728 0.218 Uiso 1 1 calc R
H1AB H 0.1973 0.7229 0.7333 0.218 Uiso 1 1 calc R
H1AC H 0.1717 0.7980 0.7126 0.218 Uiso 1 1 calc R
C40 C 0.2826(4) 0.7977(5) 0.7145(4) 0.103(3) Uani 1 1 d .
H3AA H 0.3222 0.8159 0.7239 0.155 Uiso 1 1 calc R
H3AB H 0.2610 0.8243 0.6846 0.155 Uiso 1 1 calc R
H3AC H 0.2836 0.7479 0.7050 0.155 Uiso 1 1 calc R
C41 C 0.2638(6) 0.8248(7) 0.8023(5) 0.144(5) Uani 1 1 d .
H2AA H 0.2382 0.8158 0.8253 0.173 Uiso 1 1 calc R
N1 N 0.2563(3) 0.8048(4) 0.7562(3) 0.077(2) Uani 1 1 d .
N2 N 0.9164(2) 0.4524(3) 0.8496(2) 0.0663(16) Uani 1 1 d .
H2AB H 0.9466 0.4442 0.8330 0.080 Uiso 1 1 calc R
H2AC H 0.8877 0.4207 0.8366 0.080 Uiso 1 1 calc R
N3 N 0.2489(3) 0.6384(4) 0.0134(3) 0.087(2) Uani 1 1 d .
H3AD H 0.2861 0.6472 0.0309 0.104 Uiso 1 1 calc R
H3AE H 0.2396 0.6709 -0.0131 0.104 Uiso 1 1 calc R
N4 N 0.4353(3) 0.6990(6) 0.6376(3) 0.142(4) Uani 1 1 d .
H4AD H 0.4475 0.7337 0.6619 0.170 Uiso 1 1 calc R
H4AE H 0.4533 0.7056 0.6099 0.170 Uiso 1 1 calc R
O1 O 0.37953(14) 0.66786(17) 1.00053(12) 0.0284(8) Uani 1 1 d .
O2 O 0.42844(18) 0.7655(2) 0.98717(14) 0.0500(11) Uani 1 1 d .
O3 O 0.46995(12) 0.81173(15) 0.80755(12) 0.0223(7) Uani 1 1 d .
O4 O 0.42472(15) 0.74736(19) 0.73732(13) 0.0392(9) Uani 1 1 d .
O5 O 0.23678(17) 0.3350(2) 0.94552(14) 0.0419(10) Uani 1 1 d .
O6 O 0.32052(17) 0.27595(19) 0.98130(14) 0.0459(10) Uani 1 1 d .
O7 O 0.50282(17) 0.3321(2) 0.91374(17) 0.0545(11) Uani 1 1 d .
O8 O 0.5061(2) 0.4266(4) 0.8672(4) 0.189(5) Uani 1 1 d .
O9 O 0.39537(19) 0.3664(3) 0.68579(16) 0.0648(13) Uani 1 1 d .
O10 O 0.36054(15) 0.39596(19) 0.60050(14) 0.0393(9) Uani 1 1 d .
O11 O 0.24777(18) 0.6189(2) 0.56072(15) 0.0538(11) Uani 1 1 d .
O12 O 0.1948(2) 0.6594(2) 0.61873(16) 0.0635(13) Uani 1 1 d .
O13 O 0.07084(13) 0.42368(17) 0.77522(14) 0.0280(8) Uani 1 1 d .
O14 O 0.02251(18) 0.4813(3) 0.8278(2) 0.091(2) Uani 1 1 d .
O15 O 0.09299(13) 0.72958(17) 0.88625(13) 0.0295(8) Uani 1 1 d .
O16 O 0.18894(16) 0.7287(2) 0.92595(18) 0.0593(13) Uani 1 1 d .
O17 O 0.3190(2) 0.8654(3) 0.8166(3) 0.116(3) Uani 1 1 d .
O18W O 0.1157(2) 0.3633(3) 0.9826(3) 0.102(2) Uani 1 1 d .
O19W O 0.5412(5) 0.7543(5) 0.9651(5) 0.262(6) Uani 1 1 d .
H2WA H 0.5197 0.7943 0.9683 0.394 Uiso 1 1 d R
H2WB H 0.5153 0.7196 0.9701 0.394 Uiso 1 1 d R
Si1 Si 0.29310(5) 0.54082(6) 0.81216(5) 0.0169(3) Uani 1 1 d .
Zn1 Zn 0.41170(2) 0.67763(3) 1.07913(2) 0.02148(14) Uani 1 1 d .
Zn2 Zn 0.5000 0.86275(4) 0.7500 0.01687(17) Uani 1 2 d S
Zn3 Zn 0.19734(3) 0.32425(3) 1.00712(3) 0.03452(17) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 '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 123.3(4) . .
O2 C1 C2 119.5(4) . .
O1 C1 C2 117.2(4) . .
C7 C2 C3 119.0(4) . .
C7 C2 C1 120.5(4) . .
C3 C2 C1 120.5(4) . .
C2 C3 C4 121.4(4) . .
C2 C3 H29A 119.3 . .
C4 C3 H29A 119.3 . .
C5 C4 C3 117.6(4) . .
C5 C4 Si1 123.9(3) . .
C3 C4 Si1 118.5(3) . .
C4 C5 C6 120.9(4) . .
C4 C5 H17A 119.5 . .
C6 C5 H17A 119.5 . .
C7 C6 C5 120.3(4) . .
C7 C6 C8 121.4(4) . .
C5 C6 C8 118.3(4) . .
C6 C7 C2 120.7(4) . .
C6 C7 H37A 119.7 . .
C2 C7 H37A 119.7 . .
O4 C8 O3 124.1(4) . .
O4 C8 C6 120.7(4) . .
O3 C8 C6 115.1(4) . .
O5 C9 O6 125.1(5) . .
O5 C9 C10 117.7(5) . .
O6 C9 C10 117.2(5) . .
C11 C10 C15 118.8(4) . .
C11 C10 C9 120.7(5) . .
C15 C10 C9 120.5(5) . .
C12 C11 C10 121.4(4) . .
C12 C11 H15A 119.3 . .
C10 C11 H15A 119.3 . .
C11 C12 C13 118.6(4) . .
C11 C12 Si1 124.4(3) . .
C13 C12 Si1 117.0(3) . .
C14 C13 C12 121.2(5) . .
C14 C13 H28A 119.4 . .
C12 C13 H28A 119.4 . .
C13 C14 C15 119.8(5) . .
C13 C14 C16 118.3(5) . .
C15 C14 C16 121.9(5) . .
C14 C15 C10 120.3(5) . .
C14 C15 H41A 119.9 . .
C10 C15 H41A 119.9 . .
O7 C16 O8 126.1(7) . .
O7 C16 C14 116.4(6) . .
O8 C16 C14 117.5(6) . .
O16 C17 O15 125.3(5) . .
O16 C17 C18 118.1(4) . .
O15 C17 C18 116.6(4) . .
C19 C18 C23 118.8(4) . .
C19 C18 C17 121.2(4) . .
C23 C18 C17 120.0(4) . .
C20 C19 C18 120.5(4) . .
C20 C19 H36A 119.8 . .
C18 C19 H36A 119.8 . .
C21 C20 C19 119.7(4) . .
C21 C20 C24 121.7(4) . .
C19 C20 C24 118.6(4) . .
C20 C21 C22 121.6(4) . .
C20 C21 H19A 119.2 . .
C22 C21 H19A 119.2 . .
C23 C22 C21 117.0(4) . .
C23 C22 Si1 120.3(3) . .
C21 C22 Si1 122.6(3) . .
C22 C23 C18 122.4(4) . .
C22 C23 H31A 118.8 . .
C18 C23 H31A 118.8 . .
O14 C24 O13 123.7(4) . .
O14 C24 C20 118.8(4) . .
O13 C24 C20 117.5(4) . .
O12 C25 O11 124.1(5) . .
O12 C25 C26 121.4(5) . .
O11 C25 C26 114.5(5) . .
C27 C26 C31 119.0(5) . .
C27 C26 C25 121.0(5) . .
C31 C26 C25 119.9(4) . .
C26 C27 C28 120.3(4) . .
C26 C27 H33A 119.8 . .
C28 C27 H33A 119.8 . .
C29 C28 C27 119.2(4) . .
C29 C28 C32 120.1(4) . .
C27 C28 C32 120.7(4) . .
C28 C29 C30 121.7(4) . .
C28 C29 H24A 119.1 . .
C30 C29 H24A 119.1 . .
C31 C30 C29 116.4(4) . .
C31 C30 Si1 121.4(3) . .
C29 C30 Si1 121.8(3) . .
C30 C31 C26 123.2(4) . .
C30 C31 H34A 118.4 . .
C26 C31 H34A 118.4 . .
O9 C32 O10 124.9(5) . .
O9 C32 C28 118.9(5) . .
O10 C32 C28 116.2(5) . .
N4 C33 H9AA 109.5 . .
N4 C33 H9AB 109.5 . .
H9AA C33 H9AB 109.5 . .
N4 C33 H9AC 109.5 . .
H9AA C33 H9AC 109.5 . .
H9AB C33 H9AC 109.5 . .
N4 C34 H8AA 109.5 . .
N4 C34 H8AB 109.5 . .
H8AA C34 H8AB 109.5 . .
N4 C34 H8AC 109.5 . .
H8AA C34 H8AC 109.5 . .
H8AB C34 H8AC 109.5 . .
N3 C35 H7AA 109.5 . .
N3 C35 H7AB 109.5 . .
H7AA C35 H7AB 109.5 . .
N3 C35 H7AC 109.5 . .
H7AA C35 H7AC 109.5 . .
H7AB C35 H7AC 109.5 . .
N3 C36 H6AA 109.5 . .
N3 C36 H6AB 109.5 . .
H6AA C36 H6AB 109.5 . .
N3 C36 H6AC 109.5 . .
H6AA C36 H6AC 109.5 . .
H6AB C36 H6AC 109.5 . .
N2 C37 H5AA 109.5 . .
N2 C37 H5AB 109.5 . .
H5AA C37 H5AB 109.5 . .
N2 C37 H5AC 109.5 . .
H5AA C37 H5AC 109.5 . .
H5AB C37 H5AC 109.5 . .
N2 C38 H4AA 109.5 . .
N2 C38 H4AB 109.5 . .
H4AA C38 H4AB 109.5 . .
N2 C38 H4AC 109.5 . .
H4AA C38 H4AC 109.5 . .
H4AB C38 H4AC 109.5 . .
N1 C39 H1AA 109.5 . .
N1 C39 H1AB 109.5 . .
H1AA C39 H1AB 109.5 . .
N1 C39 H1AC 109.5 . .
H1AA C39 H1AC 109.5 . .
H1AB C39 H1AC 109.5 . .
N1 C40 H3AA 109.5 . .
N1 C40 H3AB 109.5 . .
H3AA C40 H3AB 109.5 . .
N1 C40 H3AC 109.5 . .
H3AA C40 H3AC 109.5 . .
H3AB C40 H3AC 109.5 . .
N1 C41 O17 110.1(11) . .
N1 C41 H2AA 124.9 . .
O17 C41 H2AA 124.9 . .
C41 N1 C40 143.6(11) . .
C41 N1 C39 106.6(10) . .
C40 N1 C39 109.7(8) . .
C37 N2 C38 114.2(7) . .
C37 N2 H2AB 108.7 . .
C38 N2 H2AB 108.7 . .
C37 N2 H2AC 108.7 . .
C38 N2 H2AC 108.7 . .
H2AB N2 H2AC 107.6 . .
C35 N3 C36 111.9(6) . .
C35 N3 H3AD 109.2 . .
C36 N3 H3AD 109.2 . .
C35 N3 H3AE 109.2 . .
C36 N3 H3AE 109.2 . .
H3AD N3 H3AE 107.9 . .
C33 N4 C34 111.3(8) . .
C33 N4 H4AD 109.4 . .
C34 N4 H4AD 109.4 . .
C33 N4 H4AE 109.4 . .
C34 N4 H4AE 109.4 . .
H4AD N4 H4AE 108.0 . .
C1 O1 Zn1 116.2(3) . .
C8 O3 Zn2 108.0(3) . .
C9 O5 Zn3 121.4(3) . .
C9 O6 Zn3 130.2(3) . 7_557
C16 O7 Zn1 116.2(5) . 5_667
C32 O10 Zn1 115.5(3) . 6_565
C25 O11 Zn3 114.0(3) . 6_565
C24 O13 Zn2 116.6(3) . 3_445
C17 O15 Zn1 113.8(3) . 7_567
H2WA O19W H2WB 100.2 . .
C30 Si1 C4 108.98(19) . .
C30 Si1 C22 111.70(19) . .
C4 Si1 C22 108.97(19) . .
C30 Si1 C12 111.9(2) . .
C4 Si1 C12 105.19(19) . .
C22 Si1 C12 109.86(19) . .
O15 Zn1 O7 100.84(16) 7_567 5_667
O15 Zn1 O10 113.60(14) 7_567 6_566
O7 Zn1 O10 124.51(17) 5_667 6_566
O15 Zn1 O1 119.32(14) 7_567 .
O7 Zn1 O1 104.34(16) 5_667 .
O10 Zn1 O1 95.27(14) 6_566 .
O3 Zn2 O3 122.94(18) . 2_656
O3 Zn2 O13 115.07(13) . 3
O3 Zn2 O13 96.92(12) 2_656 3
O3 Zn2 O13 96.93(12) . 4_556
O3 Zn2 O13 115.07(13) 2_656 4_556
O13 Zn2 O13 110.54(19) 3 4_556
O11 Zn3 O6 122.47(16) 6_566 7_557
O11 Zn3 O5 101.27(16) 6_566 .
O6 Zn3 O5 111.34(16) 7_557 .
O11 Zn3 O18W 114.8(2) 6_566 .
O6 Zn3 O18W 100.3(2) 7_557 .
O5 Zn3 O18W 105.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.233(5) .
C1 O1 1.272(5) .
C1 C2 1.490(6) .
C2 C7 1.389(6) .
C2 C3 1.393(6) .
C3 C4 1.419(6) .
C3 H29A 0.9300 .
C4 C5 1.394(6) .
C4 Si1 1.871(4) .
C5 C6 1.395(6) .
C5 H17A 0.9300 .
C6 C7 1.381(6) .
C6 C8 1.517(6) .
C7 H37A 0.9300 .
C8 O4 1.227(6) .
C8 O3 1.297(5) .
C9 O5 1.263(6) .
C9 O6 1.278(6) .
C9 C10 1.477(7) .
C10 C11 1.390(6) .
C10 C15 1.413(7) .
C11 C12 1.380(6) .
C11 H15A 0.9300 .
C12 C13 1.405(6) .
C12 Si1 1.876(5) .
C13 C14 1.377(7) .
C13 H28A 0.9300 .
C14 C15 1.379(7) .
C14 C16 1.548(8) .
C15 H41A 0.9300 .
C16 O7 1.172(7) .
C16 O8 1.219(8) .
C17 O16 1.261(6) .
C17 O15 1.269(6) .
C17 C18 1.495(7) .
C18 C19 1.382(6) .
C18 C23 1.385(6) .
C19 C20 1.379(6) .
C19 H36A 0.9300 .
C20 C21 1.378(6) .
C20 C24 1.514(6) .
C21 C22 1.393(6) .
C21 H19A 0.9300 .
C22 C23 1.387(6) .
C22 Si1 1.874(4) .
C23 H31A 0.9300 .
C24 O14 1.222(6) .
C24 O13 1.264(6) .
C25 O12 1.235(6) .
C25 O11 1.296(6) .
C25 C26 1.507(7) .
C26 C27 1.380(6) .
C26 C31 1.391(6) .
C27 C28 1.401(7) .
C27 H33A 0.9300 .
C28 C29 1.392(6) .
C28 C32 1.503(7) .
C29 C30 1.413(6) .
C29 H24A 0.9300 .
C30 C31 1.384(6) .
C30 Si1 1.861(4) .
C31 H34A 0.9300 .
C32 O9 1.222(6) .
C32 O10 1.291(6) .
C33 N4 1.460(10) .
C33 H9AA 0.9600 .
C33 H9AB 0.9600 .
C33 H9AC 0.9600 .
C34 N4 1.799(15) .
C34 H8AA 0.9600 .
C34 H8AB 0.9600 .
C34 H8AC 0.9600 .
C35 N3 1.484(9) .
C35 H7AA 0.9600 .
C35 H7AB 0.9600 .
C35 H7AC 0.9600 .
C36 N3 1.517(11) .
C36 H6AA 0.9600 .
C36 H6AB 0.9600 .
C36 H6AC 0.9600 .
C37 N2 1.453(11) .
C37 H5AA 0.9600 .
C37 H5AB 0.9600 .
C37 H5AC 0.9600 .
C38 N2 1.484(10) .
C38 H4AA 0.9600 .
C38 H4AB 0.9600 .
C38 H4AC 0.9600 .
C39 N1 1.521(12) .
C39 H1AA 0.9600 .
C39 H1AB 0.9600 .
C39 H1AC 0.9600 .
C40 N1 1.335(10) .
C40 H3AA 0.9600 .
C40 H3AB 0.9600 .
C40 H3AC 0.9600 .
C41 N1 1.210(12) .
C41 O17 1.467(15) .
C41 H2AA 0.9300 .
N2 H2AB 0.9000 .
N2 H2AC 0.9000 .
N3 H3AD 0.9000 .
N3 H3AE 0.9000 .
N4 H4AD 0.9000 .
N4 H4AE 0.9000 .
O1 Zn1 1.998(3) .
O3 Zn2 1.989(3) .
O5 Zn3 1.981(4) .
O6 Zn3 1.946(4) 7_557
O7 Zn1 1.960(4) 5_667
O10 Zn1 1.960(3) 6_565
O11 Zn3 1.923(4) 6_565
O13 Zn2 1.991(3) 3_445
O15 Zn1 1.953(3) 7_567
O18W Zn3 2.003(5) .
O19W H2WA 0.9092 .
O19W H2WB 0.9099 .
Zn1 O15 1.952(3) 7_567
Zn1 O7 1.960(4) 5_667
Zn1 O10 1.960(3) 6_566
Zn2 O3 1.989(3) 2_656
Zn2 O13 1.991(3) 3
Zn2 O13 1.991(3) 4_556
Zn3 O11 1.923(4) 6_566
Zn3 O6 1.946(4) 7_557
