#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205098.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_7205098
loop_
_publ_author_name
'Shao, Kui-Zhan'
'Zhao, Ya-Hui'
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Su, Zhong-Min'
'Wang, Rong-Shun'
_publ_section_title
;
 Molecular tectonics of metal--organic frameworks based on
 ligand-modulated polynuclear zinc SBUs and aromatic multicarboxylic
 acids
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              889
_journal_paper_doi               10.1039/c0ce00042f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C34 H43.5 N O13.25 Zn3'
_chemical_formula_weight         874.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3790(5)
_cell_length_b                   16.3610(5)
_cell_length_c                   28.9990(9)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     7771.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.7262
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3604
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0329
_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)+(0.0329P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                5521
_reflns_number_total             9420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00042F.TXT
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C34 H43.50 N O13.25 Zn3'
_cod_database_code               7205098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
O1W O 0.8348(7) 0.1357(8) 0.8853(4) 0.101(4) Uani 0.25 1 d P . .
N1 N 0.57116(15) 0.33902(17) 0.63586(10) 0.0438(7) Uani 1 1 d . . .
O7 O 0.41471(11) 0.71506(11) 0.72163(7) 0.0299(5) Uani 1 1 d . . .
C32 C 0.44061(17) 0.64204(18) 0.72849(10) 0.0275(7) Uani 1 1 d . . .
C26 C 0.39975(16) 0.59785(17) 0.76793(10) 0.0248(7) Uani 1 1 d . . .
C30 C 0.29652(16) 0.59312(17) 0.82711(10) 0.0254(7) Uani 1 1 d . . .
C27 C 0.42830(15) 0.52215(17) 0.78220(10) 0.0258(7) Uani 1 1 d . . .
H27 H 0.4725 0.4984 0.7671 0.031 Uiso 1 1 calc R . .
C29 C 0.32515(16) 0.51764(17) 0.84116(10) 0.0256(7) Uani 1 1 d . . .
H29 H 0.3001 0.4908 0.8656 0.031 Uiso 1 1 calc R . .
C28 C 0.39151(16) 0.48150(17) 0.81880(10) 0.0235(7) Uani 1 1 d . . .
C33 C 0.42168(17) 0.39983(17) 0.83397(10) 0.0254(7) Uani 1 1 d . . .
O12 O 0.48483(11) 0.37227(12) 0.81348(7) 0.0315(5) Uani 1 1 d . . .
O11 O 0.38343(12) 0.36317(11) 0.86509(7) 0.0320(5) Uani 1 1 d . . .
O10 O 0.17972(13) 0.59221(13) 0.87606(8) 0.0458(6) Uani 1 1 d . . .
Zn1 Zn 0.540268(18) 0.159908(19) 0.920011(11) 0.02265(9) Uani 1 1 d . . .
Zn2 Zn 0.549475(18) 0.277501(19) 0.830717(11) 0.02036(8) Uani 1 1 d . . .
Zn3 Zn 0.372893(18) 0.24667(2) 0.882339(11) 0.02214(8) Uani 1 1 d . . .
O4 O 0.35022(11) 0.24145(12) 0.94835(7) 0.0316(5) Uani 1 1 d . . .
O9 O 0.21953(11) 0.71053(12) 0.84632(7) 0.0340(5) Uani 1 1 d . . .
O13 O 0.48011(10) 0.19942(10) 0.86589(6) 0.0204(4) Uani 1 1 d . . .
O2 O 0.42905(12) -0.04939(12) 1.07404(8) 0.0392(6) Uani 1 1 d . . .
C21 C 0.23347(16) 0.16516(17) 1.07123(10) 0.0250(7) Uani 1 1 d . . .
O3 O 0.46100(11) 0.17183(12) 0.97040(7) 0.0360(5) Uani 1 1 d . . .
C22 C 0.26333(16) 0.09348(17) 1.09137(10) 0.0266(7) Uani 1 1 d . . .
H22 H 0.2363 0.0706 1.1164 0.032 Uiso 1 1 calc R . .
C19 C 0.34413(15) 0.16251(17) 1.01659(9) 0.0220(6) Uani 1 1 d . . .
C20 C 0.27319(16) 0.19836(17) 1.03324(9) 0.0256(7) Uani 1 1 d . . .
H20 H 0.2522 0.2447 1.0189 0.031 Uiso 1 1 calc R . .
C18 C 0.37360(16) 0.09270(17) 1.03740(9) 0.0234(6) Uani 1 1 d . . .
H18 H 0.4217 0.0694 1.0266 0.028 Uiso 1 1 calc R . .
C24 C 0.38813(17) 0.19515(17) 0.97512(10) 0.0251(7) Uani 1 1 d . . .
C17 C 0.33329(16) 0.05636(17) 1.07406(10) 0.0239(7) Uani 1 1 d . . .
O8 O 0.49426(13) 0.60692(13) 0.70655(8) 0.0446(6) Uani 1 1 d . . .
C31 C 0.33400(16) 0.63245(17) 0.79061(10) 0.0265(7) Uani 1 1 d . . .
H31 H 0.3146 0.6832 0.7811 0.032 Uiso 1 1 calc R . .
O1 O 0.32675(16) -0.05999(16) 1.12317(9) 0.0753(9) Uani 1 1 d . . .
C34 C 0.22637(17) 0.63272(19) 0.85205(10) 0.0289(7) Uani 1 1 d . . .
C23 C 0.36361(18) -0.02418(19) 1.09318(11) 0.0338(8) Uani 1 1 d . . .
C12 C 0.62644(19) 0.3483(2) 0.67783(11) 0.0446(9) Uani 1 1 d . . .
H12A H 0.6130 0.3051 0.6995 0.054 Uiso 1 1 calc R . .
H12B H 0.6823 0.3395 0.6680 0.054 Uiso 1 1 calc R . .
C16 C 0.4834(2) 0.3556(2) 0.64908(14) 0.0608(11) Uani 1 1 d . . .
H16A H 0.4495 0.3481 0.6220 0.073 Uiso 1 1 calc R . .
H16B H 0.4788 0.4123 0.6584 0.073 Uiso 1 1 calc R . .
C11 C 0.6227(2) 0.4286(2) 0.70311(13) 0.0521(10) Uani 1 1 d . . .
H11A H 0.5673 0.4386 0.7134 0.062 Uiso 1 1 calc R . .
H11B H 0.6382 0.4725 0.6824 0.062 Uiso 1 1 calc R . .
C6 C 0.6930(2) 0.4497(2) 0.53964(13) 0.0595(11) Uani 1 1 d . . .
H6A H 0.6861 0.5038 0.5528 0.071 Uiso 1 1 calc R . .
H6B H 0.6524 0.4433 0.5156 0.071 Uiso 1 1 calc R . .
C2 C 0.5569(4) 0.1425(3) 0.56148(19) 0.125(2) Uani 1 1 d U . .
H2A H 0.6155 0.1404 0.5565 0.150 Uiso 1 1 calc R . .
H2B H 0.5440 0.1052 0.5864 0.150 Uiso 1 1 calc R . .
C8 C 0.5944(2) 0.3999(2) 0.59839(12) 0.0461(9) Uani 1 1 d . . .
H8A H 0.5535 0.3977 0.5743 0.055 Uiso 1 1 calc R . .
H8B H 0.5930 0.4545 0.6115 0.055 Uiso 1 1 calc R . .
C13 C 0.3269(3) 0.2551(3) 0.7286(2) 0.128(2) Uani 1 1 d U . .
H13A H 0.2694 0.2647 0.7317 0.193 Uiso 1 1 calc R . .
H13B H 0.3530 0.2623 0.7580 0.193 Uiso 1 1 calc R . .
H13C H 0.3359 0.2003 0.7179 0.193 Uiso 1 1 calc R . .
C7 C 0.6773(2) 0.3869(2) 0.57668(12) 0.0466(9) Uani 1 1 d . . .
H7A H 0.7192 0.3908 0.6002 0.056 Uiso 1 1 calc R . .
H7B H 0.6798 0.3325 0.5634 0.056 Uiso 1 1 calc R . .
C15 C 0.4499(2) 0.3018(3) 0.68789(15) 0.0760(13) Uani 1 1 d U . .
H15A H 0.4602 0.2448 0.6805 0.091 Uiso 1 1 calc R . .
H15B H 0.4786 0.3143 0.7163 0.091 Uiso 1 1 calc R . .
C4 C 0.5806(2) 0.2518(2) 0.61897(13) 0.0536(10) Uani 1 1 d . . .
H4A H 0.5640 0.2153 0.6436 0.064 Uiso 1 1 calc R . .
H4B H 0.6381 0.2419 0.6131 0.064 Uiso 1 1 calc R . .
C5 C 0.7769(2) 0.4443(3) 0.51823(15) 0.0822(14) Uani 1 1 d . . .
H5A H 0.7826 0.4861 0.4952 0.123 Uiso 1 1 calc R . .
H5B H 0.7838 0.3916 0.5042 0.123 Uiso 1 1 calc R . .
H5C H 0.8176 0.4519 0.5417 0.123 Uiso 1 1 calc R . .
C10 C 0.6795(2) 0.4280(2) 0.74443(13) 0.0631(11) Uani 1 1 d . . .
H10A H 0.7352 0.4210 0.7337 0.076 Uiso 1 1 calc R . .
H10B H 0.6662 0.3816 0.7638 0.076 Uiso 1 1 calc R . .
C14 C 0.3616(3) 0.3136(3) 0.69511(18) 0.0997(16) Uani 1 1 d U . .
H14A H 0.3335 0.3074 0.6659 0.120 Uiso 1 1 calc R . .
H14B H 0.3520 0.3688 0.7060 0.120 Uiso 1 1 calc R . .
C9 C 0.6746(2) 0.5056(3) 0.77322(14) 0.0848(14) Uani 1 1 d . . .
H9A H 0.7115 0.5015 0.7988 0.127 Uiso 1 1 calc R . .
H9B H 0.6199 0.5124 0.7844 0.127 Uiso 1 1 calc R . .
H9C H 0.6893 0.5517 0.7545 0.127 Uiso 1 1 calc R . .
C3 C 0.5330(3) 0.2295(2) 0.57590(14) 0.0705(12) Uani 1 1 d U . .
H3A H 0.5456 0.2676 0.5513 0.085 Uiso 1 1 calc R . .
H3B H 0.4749 0.2321 0.5821 0.085 Uiso 1 1 calc R . .
C1 C 0.5154(4) 0.1150(4) 0.5196(3) 0.195(3) Uani 1 1 d U . .
H1A H 0.5323 0.0602 0.5124 0.293 Uiso 1 1 calc R . .
H1B H 0.5293 0.1506 0.4945 0.293 Uiso 1 1 calc R . .
H1C H 0.4574 0.1161 0.5244 0.293 Uiso 1 1 calc R . .
C25 C 0.15954(16) 0.20638(18) 1.09106(11) 0.0265(7) Uani 1 1 d . . .
O5 O 0.12666(11) 0.26130(12) 1.06701(7) 0.0361(5) Uani 1 1 d . . .
O6 O 0.13613(12) 0.18309(12) 1.13019(7) 0.0378(6) Uani 1 1 d . . .
H13O H 0.4810 0.1653 0.8447 0.057 Uiso 1 1 d R . .
H1BO H 0.8633 0.0971 0.8786 0.057 Uiso 0.25 1 d PR . .
H1AO H 0.8141 0.1564 0.8615 0.057 Uiso 0.25 1 d PR . .
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'
N N 0.0061 0.0033 '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
H1BO O1W H1AO 110.5 . . ?
C16 N1 C4 110.3(3) . . ?
C16 N1 C8 107.6(2) . . ?
C4 N1 C8 111.1(3) . . ?
C16 N1 C12 110.1(3) . . ?
C4 N1 C12 106.9(2) . . ?
C8 N1 C12 110.8(3) . . ?
C32 O7 Zn2 121.11(18) . 4_656 ?
O8 C32 O7 126.3(3) . . ?
O8 C32 C26 119.1(3) . . ?
O7 C32 C26 114.6(2) . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 C32 120.6(2) . . ?
C27 C26 C32 120.3(2) . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 C34 120.1(3) . . ?
C31 C30 C34 120.5(3) . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 C33 120.7(2) . . ?
C29 C28 C33 120.0(3) . . ?
O11 C33 O12 124.9(3) . . ?
O11 C33 C28 118.5(3) . . ?
O12 C33 C28 116.6(3) . . ?
C33 O12 Zn2 127.19(19) . . ?
C33 O11 Zn3 133.45(19) . . ?
O2 Zn1 O5 115.02(9) 5_657 3_557 ?
O2 Zn1 O13 121.53(8) 5_657 . ?
O5 Zn1 O13 107.50(8) 3_557 . ?
O2 Zn1 O3 101.74(9) 5_657 . ?
O5 Zn1 O3 105.68(9) 3_557 . ?
O13 Zn1 O3 103.32(8) . . ?
O7 Zn2 O6 114.69(9) 4_646 3_557 ?
O7 Zn2 O12 112.80(8) 4_646 . ?
O6 Zn2 O12 106.60(9) 3_557 . ?
O7 Zn2 O13 103.76(8) 4_646 . ?
O6 Zn2 O13 109.48(8) 3_557 . ?
O12 Zn2 O13 109.45(7) . . ?
O9 Zn3 O4 111.58(9) 7_655 . ?
O9 Zn3 O13 116.48(8) 7_655 . ?
O4 Zn3 O13 112.86(8) . . ?
O9 Zn3 O11 103.10(8) 7_655 . ?
O4 Zn3 O11 107.86(8) . . ?
O13 Zn3 O11 103.79(8) . . ?
C24 O4 Zn3 122.77(18) . . ?
C34 O9 Zn3 107.50(18) . 7_665 ?
Zn1 O13 Zn3 112.44(8) . . ?
Zn1 O13 Zn2 109.55(8) . . ?
Zn3 O13 Zn2 112.30(8) . . ?
Zn1 O13 H13O 111.1 . . ?
Zn3 O13 H13O 117.2 . . ?
Zn2 O13 H13O 92.4 . . ?
C23 O2 Zn1 119.6(2) . 5_657 ?
C20 C21 C22 119.7(3) . . ?
C20 C21 C25 120.4(3) . . ?
C22 C21 C25 119.9(3) . . ?
C24 O3 Zn1 137.44(19) . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 C24 118.5(2) . . ?
C20 C19 C24 122.0(3) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O4 C24 O3 125.9(3) . . ?
O4 C24 C19 118.4(2) . . ?
O3 C24 C19 115.7(3) . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 C23 119.9(3) . . ?
C22 C17 C23 121.2(3) . . ?
C30 C31 C26 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
O10 C34 O9 123.5(3) . . ?
O10 C34 C30 121.0(3) . . ?
O9 C34 C30 115.5(3) . . ?
O1 C23 O2 125.1(3) . . ?
O1 C23 C17 121.4(3) . . ?
O2 C23 C17 113.4(3) . . ?
C11 C12 N1 116.9(3) . . ?
C11 C12 H12A 108.1 . . ?
N1 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
N1 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
N1 C16 C15 115.1(3) . . ?
N1 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C12 C11 C10 110.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C7 C6 C5 114.1(3) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C1 C2 C3 113.2(5) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C7 C8 N1 115.4(3) . . ?
C7 C8 H8A 108.4 . . ?
N1 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
N1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C7 C8 110.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C14 C15 C16 112.4(3) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N1 C4 C3 116.1(3) . . ?
N1 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C10 C9 113.3(3) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C15 C14 C13 112.7(4) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C25 O5 125.9(3) . . ?
O6 C25 C21 117.1(3) . . ?
O5 C25 C21 117.0(3) . . ?
C25 O5 Zn1 132.48(19) . 3_457 ?
C25 O6 Zn2 130.85(19) . 3_457 ?
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
O1W H1BO 0.8093 . ?
O1W H1AO 0.8398 . ?
N1 C16 1.512(4) . ?
N1 C4 1.516(4) . ?
N1 C8 1.523(4) . ?
N1 C12 1.525(4) . ?
O7 C32 1.283(3) . ?
O7 Zn2 1.9214(18) 4_656 ?
C32 O8 1.228(3) . ?
C32 C26 1.510(4) . ?
C26 C31 1.383(4) . ?
C26 C27 1.387(4) . ?
C30 C29 1.382(4) . ?
C30 C31 1.383(4) . ?
C30 C34 1.504(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9300 . ?
C29 C28 1.397(4) . ?
C29 H29 0.9300 . ?
C28 C33 1.491(4) . ?
C33 O11 1.252(3) . ?
C33 O12 1.275(3) . ?
O12 Zn2 1.9429(19) . ?
O11 Zn3 1.9780(19) . ?
O10 C34 1.228(3) . ?
Zn1 O2 1.885(2) 5_657 ?
Zn1 O5 1.9508(19) 3_557 ?
Zn1 O13 1.9626(17) . ?
Zn1 O3 1.9643(18) . ?
Zn2 O7 1.9214(18) 4_646 ?
Zn2 O6 1.9276(19) 3_557 ?
Zn2 O13 1.9908(17) . ?
Zn3 O9 1.9319(19) 7_655 ?
Zn3 O4 1.9517(19) . ?
Zn3 O13 1.9772(17) . ?
O4 C24 1.250(3) . ?
O9 C34 1.289(3) . ?
O9 Zn3 1.9319(18) 7_665 ?
O13 H13O 0.8308 . ?
O2 C23 1.275(3) . ?
O2 Zn1 1.885(2) 5_657 ?
C21 C20 1.390(4) . ?
C21 C22 1.398(4) . ?
C21 C25 1.501(4) . ?
O3 C24 1.261(3) . ?
C22 C17 1.391(4) . ?
C22 H22 0.9300 . ?
C19 C18 1.379(4) . ?
C19 C20 1.388(3) . ?
C19 C24 1.500(4) . ?
C20 H20 0.9300 . ?
C18 C17 1.386(4) . ?
C18 H18 0.9300 . ?
C17 C23 1.513(4) . ?
C31 H31 0.9300 . ?
O1 C23 1.210(4) . ?
C12 C11 1.506(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 C15 1.531(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C11 C10 1.517(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 C7 1.509(4) . ?
C6 C5 1.510(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C1 1.463(7) . ?
C2 C3 1.534(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 C7 1.511(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 C14 1.477(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 C14 1.474(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C4 C3 1.517(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 C9 1.521(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 O6 1.257(3) . ?
C25 O5 1.258(3) . ?
O5 Zn1 1.9508(19) 3_457 ?
O6 Zn2 1.9276(19) 3_457 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O7 C32 O8 7.0(4) 4_656 . . . ?
Zn2 O7 C32 C26 -173.45(18) 4_656 . . . ?
O8 C32 C26 C31 -173.9(3) . . . . ?
O7 C32 C26 C31 6.5(4) . . . . ?
O8 C32 C26 C27 6.7(4) . . . . ?
O7 C32 C26 C27 -172.8(3) . . . . ?
C31 C26 C27 C28 -0.1(4) . . . . ?
C32 C26 C27 C28 179.3(3) . . . . ?
C31 C30 C29 C28 0.2(4) . . . . ?
C34 C30 C29 C28 -178.5(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C26 C27 C28 C33 179.5(3) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C30 C29 C28 C33 -179.6(3) . . . . ?
C27 C28 C33 O11 -175.5(3) . . . . ?
C29 C28 C33 O11 4.0(4) . . . . ?
C27 C28 C33 O12 3.8(4) . . . . ?
C29 C28 C33 O12 -176.8(2) . . . . ?
O11 C33 O12 Zn2 -11.1(4) . . . . ?
C28 C33 O12 Zn2 169.72(18) . . . . ?
O12 C33 O11 Zn3 -23.5(4) . . . . ?
C28 C33 O11 Zn3 155.67(19) . . . . ?
C33 O12 Zn2 O7 140.8(2) . . . 4_646 ?
C33 O12 Zn2 O6 -92.4(2) . . . 3_557 ?
C33 O12 Zn2 O13 25.9(2) . . . . ?
C33 O11 Zn3 O9 -89.4(3) . . . 7_655 ?
C33 O11 Zn3 O4 152.4(3) . . . . ?
C33 O11 Zn3 O13 32.5(3) . . . . ?
O9 Zn3 O4 C24 115.8(2) 7_655 . . . ?
O13 Zn3 O4 C24 -17.6(2) . . . . ?
O11 Zn3 O4 C24 -131.6(2) . . . . ?
O2 Zn1 O13 Zn3 119.70(10) 5_657 . . . ?
O5 Zn1 O13 Zn3 -104.76(10) 3_557 . . . ?
O3 Zn1 O13 Zn3 6.71(11) . . . . ?
O2 Zn1 O13 Zn2 -114.69(10) 5_657 . . . ?
O5 Zn1 O13 Zn2 20.86(11) 3_557 . . . ?
O3 Zn1 O13 Zn2 132.33(9) . . . . ?
O9 Zn3 O13 Zn1 -132.11(9) 7_655 . . . ?
O4 Zn3 O13 Zn1 -1.12(11) . . . . ?
O11 Zn3 O13 Zn1 115.38(9) . . . . ?
O9 Zn3 O13 Zn2 103.79(10) 7_655 . . . ?
O4 Zn3 O13 Zn2 -125.22(9) . . . . ?
O11 Zn3 O13 Zn2 -8.72(11) . . . . ?
O7 Zn2 O13 Zn1 104.15(9) 4_646 . . . ?
O6 Zn2 O13 Zn1 -18.72(11) 3_557 . . . ?
O12 Zn2 O13 Zn1 -135.22(9) . . . . ?
O7 Zn2 O13 Zn3 -130.15(9) 4_646 . . . ?
O6 Zn2 O13 Zn3 106.98(10) 3_557 . . . ?
O12 Zn2 O13 Zn3 -9.52(11) . . . . ?
O2 Zn1 O3 C24 -125.4(3) 5_657 . . . ?
O5 Zn1 O3 C24 114.2(3) 3_557 . . . ?
O13 Zn1 O3 C24 1.4(3) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C25 C21 C22 C17 -178.0(3) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C24 C19 C20 C21 178.7(3) . . . . ?
C22 C21 C20 C19 -2.7(4) . . . . ?
C25 C21 C20 C19 176.4(3) . . . . ?
C20 C19 C18 C17 1.3(4) . . . . ?
C24 C19 C18 C17 -176.0(3) . . . . ?
Zn3 O4 C24 O3 29.8(4) . . . . ?
Zn3 O4 C24 C19 -149.27(19) . . . . ?
Zn1 O3 C24 O4 -22.7(5) . . . . ?
Zn1 O3 C24 C19 156.5(2) . . . . ?
C18 C19 C24 O4 158.8(3) . . . . ?
C20 C19 C24 O4 -18.4(4) . . . . ?
C18 C19 C24 O3 -20.4(4) . . . . ?
C20 C19 C24 O3 162.4(3) . . . . ?
C19 C18 C17 C22 -2.8(4) . . . . ?
C19 C18 C17 C23 174.6(3) . . . . ?
C21 C22 C17 C18 1.5(4) . . . . ?
C21 C22 C17 C23 -175.9(3) . . . . ?
C29 C30 C31 C26 -0.2(4) . . . . ?
C34 C30 C31 C26 178.5(3) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C32 C26 C31 C30 -179.3(3) . . . . ?
Zn3 O9 C34 O10 0.9(4) 7_665 . . . ?
Zn3 O9 C34 C30 -179.00(19) 7_665 . . . ?
C29 C30 C34 O10 -19.8(4) . . . . ?
C31 C30 C34 O10 161.5(3) . . . . ?
C29 C30 C34 O9 160.1(3) . . . . ?
C31 C30 C34 O9 -18.6(4) . . . . ?
Zn1 O2 C23 O1 16.4(5) 5_657 . . . ?
Zn1 O2 C23 C17 -162.30(19) 5_657 . . . ?
C18 C17 C23 O1 -175.2(3) . . . . ?
C22 C17 C23 O1 2.2(5) . . . . ?
C18 C17 C23 O2 3.6(4) . . . . ?
C22 C17 C23 O2 -179.1(3) . . . . ?
C16 N1 C12 C11 -55.6(4) . . . . ?
C4 N1 C12 C11 -175.5(3) . . . . ?
C8 N1 C12 C11 63.3(4) . . . . ?
C4 N1 C16 C15 60.8(4) . . . . ?
C8 N1 C16 C15 -177.9(3) . . . . ?
C12 N1 C16 C15 -57.0(4) . . . . ?
N1 C12 C11 C10 178.8(3) . . . . ?
C16 N1 C8 C7 -173.3(3) . . . . ?
C4 N1 C8 C7 -52.4(4) . . . . ?
C12 N1 C8 C7 66.3(4) . . . . ?
C5 C6 C7 C8 176.3(3) . . . . ?
N1 C8 C7 C6 179.0(3) . . . . ?
N1 C16 C15 C14 -172.7(4) . . . . ?
C16 N1 C4 C3 62.5(4) . . . . ?
C8 N1 C4 C3 -56.7(4) . . . . ?
C12 N1 C4 C3 -177.8(3) . . . . ?
C12 C11 C10 C9 -176.3(3) . . . . ?
C16 C15 C14 C13 173.2(4) . . . . ?
N1 C4 C3 C2 174.3(4) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
C20 C21 C25 O6 -166.4(3) . . . . ?
C22 C21 C25 O6 12.8(4) . . . . ?
C20 C21 C25 O5 13.5(4) . . . . ?
C22 C21 C25 O5 -167.3(3) . . . . ?
O6 C25 O5 Zn1 8.5(5) . . . 3_457 ?
C21 C25 O5 Zn1 -171.36(18) . . . 3_457 ?
O5 C25 O6 Zn2 -3.7(5) . . . 3_457 ?
C21 C25 O6 Zn2 176.18(18) . . . 3_457 ?
