#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111967.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_7111967
loop_
_publ_author_name
'Li, Gui-Lian'
'Liu, Guang-Zhen'
'Ma, Lu-Fang'
'Xin, Ling-Yun'
'Li, Xiao-Ling'
'Wang, Li-Ya'
_publ_section_title
;
 Crystallographic determination of solid-state structural transformations
 in a dynamic metal--organic framework
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2615
_journal_page_last               2617
_journal_paper_doi               10.1039/c3cc49106d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C40 H30 N6 O15.5 Zn3'
_chemical_formula_weight         1038.81
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.31(2)
_cell_angle_beta                 110.43(2)
_cell_angle_gamma                107.046(16)
_cell_formula_units_Z            2
_cell_length_a                   13.838(19)
_cell_length_b                   13.844(19)
_cell_length_c                   14.42(3)
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2191(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.3079
_diffrn_reflns_av_sigmaI/netI    0.7204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16335
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.3720
_refine_ls_R_factor_gt           0.1092
_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)+(0.1000P)²+0.8422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.3804
_reflns_number_gt                1790
_reflns_number_total             8063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49106d.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2191(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H30 N6 O15.50 Zn3'
_cod_database_code               7111967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.8441(2) 0.6307(3) 0.3998(2) 0.0660(10) Uani 1 1 d .
Zn2 Zn 1.0000 0.5000 0.5000 0.0540(12) Uani 1 2 d S
Zn3 Zn 0.5000 0.5000 0.5000 0.0651(13) Uani 1 2 d S
Zn4 Zn 0.5530(2) 0.2740(3) 0.4002(2) 0.0728(11) Uani 1 1 d .
N1 N 0.8742(18) 0.6442(19) 0.2710(16) 0.070(6) Uani 1 1 d .
N2 N 1.0254(16) 0.4615(17) 0.3510(15) 0.064(6) Uani 1 1 d .
N3 N 0.3964(18) 0.142(2) 0.276(2) 0.108(9) Uani 1 1 d .
N4 N 0.3275(19) 0.398(2) 0.3501(17) 0.083(7) Uani 1 1 d .
N5 N 0.326(2) 0.791(2) 0.123(2) 0.101(9) Uani 1 1 d .
N6 N 0.798(3) -0.153(3) 0.134(2) 0.099(9) Uani 1 1 d .
O1 O 0.7283(14) 0.6849(17) 0.3863(14) 0.086(6) Uani 1 1 d .
O2 O 0.5952(18) 0.508(2) 0.2569(16) 0.103(7) Uani 1 1 d .
O3 O 0.5323(12) 0.6171(15) 0.4382(12) 0.078(6) Uani 1 1 d .
O4 O 0.4450(13) 0.7281(14) 0.4626(12) 0.085(5) Uani 1 1 d .
O5 O 0.2639(19) 0.810(2) 0.1620(19) 0.137(9) Uani 1 1 d .
O6 O 0.337(2) 0.814(2) 0.0501(19) 0.154(10) Uani 1 1 d .
O7 O 0.5692(11) 0.4204(14) 0.4207(10) 0.072(5) Uani 1 1 d .
H7D H 0.5768 0.4443 0.3750 0.109 Uiso 1 1 d R
O8 O 0.9060(11) 0.3248(14) 0.4440(11) 0.060(5) Uani 1 1 d .
O9 O 1.0221(13) 0.2377(15) 0.4630(11) 0.077(5) Uani 1 1 d .
O10 O 0.6647(16) 0.2573(18) 0.2583(17) 0.104(7) Uani 1 1 d .
O11 O 0.6537(15) 0.2021(17) 0.3870(15) 0.105(8) Uani 1 1 d .
O12 O 0.899(2) -0.130(2) 0.169(2) 0.158(11) Uani 1 1 d .
O13 O 0.714(2) -0.244(2) 0.057(2) 0.156(11) Uani 1 1 d .
O14 O 0.8501(11) 0.5038(13) 0.4172(10) 0.066(5) Uani 1 1 d .
H14D H 0.7982 0.4353 0.3732 0.099 Uiso 1 1 d R
O15 O 0.462(2) 0.6957(19) 0.8937(18) 0.201(12) Uani 1 1 d .
H1W H 0.3926 0.6837 0.8574 0.302 Uiso 1 1 d R
H2W H 0.4655 0.6360 0.8583 0.302 Uiso 1 1 d R
O16 O 0.756(5) 0.010(6) 0.512(3) 0.46(8) Uani 0.50 1 d P
H4W H 0.7957 -0.0268 0.5103 0.687 Uiso 1 1 d R
H3W H 0.7438 0.0492 0.4781 0.687 Uiso 1 1 d R
C1 C 0.799(2) 0.568(2) 0.1615(19) 0.069(8) Uani 1 1 d .
H17 H 0.7227 0.5246 0.1401 0.082 Uiso 1 1 calc R
C2 C 0.832(2) 0.555(2) 0.084(2) 0.079(9) Uani 1 1 d .
H18 H 0.7775 0.5067 0.0091 0.094 Uiso 1 1 calc R
C3 C 0.948(2) 0.613(2) 0.1134(18) 0.057(7) Uani 1 1 d .
C4 C 1.021(2) 0.698(2) 0.217(2) 0.078(8) Uani 1 1 d .
H14 H 1.0954 0.7450 0.2356 0.093 Uiso 1 1 calc R
C5 C 0.986(2) 0.715(2) 0.297(2) 0.087(9) Uani 1 1 d .
H15 H 1.0371 0.7749 0.3687 0.104 Uiso 1 1 calc R
C6 C 1.0058(19) 0.585(2) 0.0475(17) 0.061(7) Uani 1 1 d .
H33 H 1.0625 0.6543 0.0569 0.073 Uiso 1 1 calc R
C7 C 1.0644(19) 0.507(2) 0.0759(17) 0.066(7) Uani 1 1 d .
H34 H 1.1462 0.5436 0.0965 0.079 Uiso 1 1 calc R
C8 C 1.0545(16) 0.480(2) 0.1631(18) 0.052(6) Uani 1 1 d .
C9 C 1.1459(19) 0.544(2) 0.278(2) 0.076(8) Uani 1 1 d .
H11 H 1.2194 0.5923 0.2956 0.091 Uiso 1 1 calc R
C10 C 1.125(2) 0.533(2) 0.3651(18) 0.067(8) Uani 1 1 d .
H13 H 1.1857 0.5786 0.4380 0.080 Uiso 1 1 calc R
C11 C 0.9448(18) 0.397(2) 0.2479(18) 0.063(7) Uani 1 1 d .
H10 H 0.8746 0.3437 0.2332 0.076 Uiso 1 1 calc R
C12 C 0.9586(18) 0.403(2) 0.1545(18) 0.075(8) Uani 1 1 d .
H12 H 0.8978 0.3500 0.0830 0.090 Uiso 1 1 calc R
C13 C 0.3018(18) 0.358(2) 0.246(2) 0.075(8) Uani 1 1 d .
H27 H 0.3574 0.3930 0.2297 0.090 Uiso 1 1 calc R
C14 C 0.195(3) 0.265(3) 0.155(2) 0.107(11) Uani 1 1 d .
H31 H 0.1854 0.2453 0.0829 0.129 Uiso 1 1 calc R
C15 C 0.106(3) 0.202(4) 0.166(3) 0.155(18) Uani 1 1 d .
C16 C 0.132(3) 0.251(3) 0.277(3) 0.113(12) Uani 1 1 d .
H29 H 0.0755 0.2230 0.2955 0.136 Uiso 1 1 calc R
C17 C 0.240(3) 0.341(3) 0.363(2) 0.094(10) Uani 1 1 d .
H30 H 0.2518 0.3639 0.4353 0.113 Uiso 1 1 calc R
C18 C 0.006(3) 0.084(6) 0.079(3) 0.25(3) Uani 1 1 d .
C19 C 0.364(2) 0.106(2) 0.164(2) 0.083(9) Uani 1 1 d .
H42 H 0.4178 0.1338 0.1427 0.100 Uiso 1 1 calc R
C20 C 0.249(2) 0.027(2) 0.084(2) 0.077(8) Uani 1 1 d .
H40 H 0.2280 -0.0034 0.0087 0.093 Uiso 1 1 calc R
C21 C 0.167(2) -0.008(2) 0.114(2) 0.069(8) Uani 1 1 d .
C22 C 0.197(2) 0.023(3) 0.220(3) 0.100(10) Uani 1 1 d .
H39 H 0.1417 -0.0044 0.2403 0.120 Uiso 1 1 calc R
C23 C 0.310(3) 0.094(3) 0.302(2) 0.116(12) Uani 1 1 d .
H44 H 0.3310 0.1115 0.3757 0.139 Uiso 1 1 calc R
C24 C 0.039(2) -0.068(5) 0.039(3) 0.19(2) Uani 1 1 d .
C25 C 0.673(2) 0.197(3) 0.308(3) 0.082(10) Uani 1 1 d .
C26 C 0.715(2) 0.114(2) 0.262(2) 0.075(8) Uani 1 1 d .
C27 C 0.629(2) 0.015(3) 0.164(2) 0.085(9) Uani 1 1 d .
H5 H 0.5548 0.0075 0.1279 0.102 Uiso 1 1 calc R
C28 C 0.655(2) -0.075(2) 0.1213(19) 0.072(7) Uani 1 1 d .
H4 H 0.5988 -0.1430 0.0576 0.086 Uiso 1 1 calc R
C29 C 0.770(2) -0.058(3) 0.178(2) 0.077(9) Uani 1 1 d .
C30 C 0.857(2) 0.038(2) 0.272(2) 0.077(8) Uani 1 1 d .
H2 H 0.9309 0.0438 0.3054 0.093 Uiso 1 1 calc R
C31 C 0.8307(19) 0.132(2) 0.3178(18) 0.055(7) Uani 1 1 d .
C32 C 0.9240(18) 0.241(2) 0.4166(18) 0.059(7) Uani 1 1 d .
C33 C 0.629(3) 0.611(3) 0.307(2) 0.073(9) Uani 1 1 d .
C34 C 0.5413(16) 0.658(2) 0.2561(18) 0.053(6) Uani 1 1 d .
C35 C 0.4797(16) 0.691(2) 0.3089(18) 0.067(8) Uani 1 1 d .
C36 C 0.4124(17) 0.741(2) 0.266(2) 0.075(8) Uani 1 1 d .
H23 H 0.3763 0.7716 0.3022 0.090 Uiso 1 1 calc R
C37 C 0.4025(19) 0.744(2) 0.171(2) 0.072(8) Uani 1 1 d .
C38 C 0.453(2) 0.702(2) 0.1122(18) 0.081(8) Uani 1 1 d .
H25 H 0.4424 0.7057 0.0464 0.097 Uiso 1 1 calc R
C39 C 0.5232(18) 0.651(2) 0.1560(19) 0.071(8) Uani 1 1 d .
H24 H 0.5546 0.6162 0.1170 0.085 Uiso 1 1 calc R
C40 C 0.4889(17) 0.677(2) 0.4114(17) 0.054(7) 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
O14 Zn1 O1 130.7(7) . .
O14 Zn1 O9 104.3(6) . 2_766
O1 Zn1 O9 100.0(7) . 2_766
O14 Zn1 N1 113.6(7) . .
O1 Zn1 N1 100.4(7) . .
O9 Zn1 N1 104.5(8) 2_766 .
O14 Zn2 O14 180.000(4) . 2_766
O14 Zn2 O8 89.2(6) . .
O14 Zn2 O8 90.8(6) 2_766 .
O14 Zn2 O8 90.8(6) . 2_766
O14 Zn2 O8 89.2(6) 2_766 2_766
O8 Zn2 O8 180.0(8) . 2_766
O14 Zn2 N2 88.8(6) . 2_766
O14 Zn2 N2 91.2(6) 2_766 2_766
O8 Zn2 N2 89.6(6) . 2_766
O8 Zn2 N2 90.4(6) 2_766 2_766
O14 Zn2 N2 91.2(6) . .
O14 Zn2 N2 88.8(6) 2_766 .
O8 Zn2 N2 90.4(6) . .
O8 Zn2 N2 89.6(6) 2_766 .
N2 Zn2 N2 180.000(3) 2_766 .
O7 Zn3 O7 180.000(4) 2_666 .
O7 Zn3 O3 91.3(6) 2_666 .
O7 Zn3 O3 88.7(6) . .
O7 Zn3 O3 88.7(6) 2_666 2_666
O7 Zn3 O3 91.3(6) . 2_666
O3 Zn3 O3 180.0(6) . 2_666
O7 Zn3 N4 88.4(7) 2_666 .
O7 Zn3 N4 91.6(6) . .
O3 Zn3 N4 87.6(8) . .
O3 Zn3 N4 92.4(8) 2_666 .
O7 Zn3 N4 91.6(6) 2_666 2_666
O7 Zn3 N4 88.4(6) . 2_666
O3 Zn3 N4 92.4(8) . 2_666
O3 Zn3 N4 87.6(8) 2_666 2_666
N4 Zn3 N4 180.000(4) . 2_666
O7 Zn4 O11 131.2(8) . .
O7 Zn4 O4 103.9(6) . 2_666
O11 Zn4 O4 99.4(8) . 2_666
O7 Zn4 N3 115.2(9) . .
O11 Zn4 N3 99.9(9) . .
O4 Zn4 N3 103.3(9) 2_666 .
C1 N1 C5 116(2) . .
C1 N1 Zn1 122.6(18) . .
C5 N1 Zn1 119.2(16) . .
C11 N2 C10 115(2) . .
C11 N2 Zn2 125.9(15) . .
C10 N2 Zn2 116.8(15) . .
C19 N3 C23 117(2) . .
C19 N3 Zn4 122.3(19) . .
C23 N3 Zn4 120(2) . .
C13 N4 C17 111(2) . .
C13 N4 Zn3 128.6(18) . .
C17 N4 Zn3 117.0(17) . .
O5 N5 O6 126(3) . .
O5 N5 C37 119(3) . .
O6 N5 C37 114(3) . .
O12 N6 O13 127(3) . .
O12 N6 C29 117(3) . .
O13 N6 C29 116(3) . .
C33 O1 Zn1 113.2(18) . .
C40 O3 Zn3 137.1(14) . .
C40 O4 Zn4 123.1(15) . 2_666
Zn4 O7 Zn3 122.5(8) . .
Zn4 O7 H7D 121.9 . .
Zn3 O7 H7D 110.0 . .
C32 O8 Zn2 135.5(14) . .
C32 O9 Zn1 121.3(16) . 2_766
C25 O11 Zn4 113.7(19) . .
Zn1 O14 Zn2 123.3(8) . .
Zn1 O14 H14D 124.7 . .
Zn2 O14 H14D 107.9 . .
H1W O15 H2W 105.9 . .
H4W O16 H3W 129.1 . .
C2 C1 N1 122(2) . .
C2 C1 H17 119.0 . .
N1 C1 H17 119.0 . .
C1 C2 C3 121(2) . .
C1 C2 H18 119.6 . .
C3 C2 H18 119.6 . .
C4 C3 C2 118(2) . .
C4 C3 C6 114(2) . .
C2 C3 C6 128(2) . .
C3 C4 C5 120(2) . .
C3 C4 H14 119.9 . .
C5 C4 H14 119.9 . .
C4 C5 N1 121(2) . .
C4 C5 H15 119.5 . .
N1 C5 H15 119.5 . .
C3 C6 C7 121(2) . 2_765
C3 C6 C7 112.7(18) . .
C7 C6 C7 88.7(18) 2_765 .
C3 C6 H33 110.8 . .
C7 C6 H33 110.8 2_765 .
C7 C6 H33 110.8 . .
C8 C7 C6 121(2) . 2_765
C8 C7 C6 115.2(18) . .
C6 C7 C6 91.3(18) 2_765 .
C8 C7 H34 109.4 . .
C6 C7 H34 109.4 2_765 .
C6 C7 H34 109.4 . .
C12 C8 C9 110(2) . .
C12 C8 C7 128(2) . .
C9 C8 C7 122(2) . .
C10 C9 C8 121(2) . .
C10 C9 H11 119.5 . .
C8 C9 H11 119.5 . .
N2 C10 C9 126(2) . .
N2 C10 H13 117.2 . .
C9 C10 H13 117.2 . .
N2 C11 C12 123(2) . .
N2 C11 H10 118.5 . .
C12 C11 H10 118.5 . .
C8 C12 C11 125(2) . .
C8 C12 H12 117.4 . .
C11 C12 H12 117.4 . .
N4 C13 C14 126(3) . .
N4 C13 H27 117.2 . .
C14 C13 H27 117.2 . .
C15 C14 C13 124(2) . .
C15 C14 H31 117.9 . .
C13 C14 H31 117.9 . .
C14 C15 C16 109(3) . .
C14 C15 C18 127(3) . .
C16 C15 C18 123(3) . .
C15 C16 C17 123(3) . .
C15 C16 H29 118.6 . .
C17 C16 H29 118.6 . .
N4 C17 C16 126(2) . .
N4 C17 H30 116.8 . .
C16 C17 H30 116.8 . .
C24 C18 C15 114(5) 2 .
N3 C19 C20 119(2) . .
N3 C19 H42 120.7 . .
C20 C19 H42 120.7 . .
C21 C20 C19 122(2) . .
C21 C20 H40 119.2 . .
C19 C20 H40 119.2 . .
C22 C21 C20 120(2) . .
C22 C21 C24 113(3) . .
C20 C21 C24 126(3) . .
C21 C22 C23 120(3) . .
C21 C22 H39 119.9 . .
C23 C22 H39 119.9 . .
C22 C23 N3 122(3) . .
C22 C23 H44 119.1 . .
N3 C23 H44 119.1 . .
C18 C24 C21 118(3) 2 .
O11 C25 O10 128(3) . .
O11 C25 C26 121(3) . .
O10 C25 C26 111(3) . .
C27 C26 C31 123(2) . .
C27 C26 C25 114(2) . .
C31 C26 C25 122(2) . .
C26 C27 C28 119(2) . .
C26 C27 H5 120.5 . .
C28 C27 H5 120.5 . .
C27 C28 C29 118(2) . .
C27 C28 H4 121.1 . .
C29 C28 H4 121.1 . .
C30 C29 C28 126(2) . .
C30 C29 N6 116(2) . .
C28 C29 N6 118(3) . .
C29 C30 C31 117(2) . .
C29 C30 H2 121.4 . .
C31 C30 H2 121.3 . .
C26 C31 C30 117(2) . .
C26 C31 C32 123(2) . .
C30 C31 C32 120(2) . .
O8 C32 O9 126(2) . .
O8 C32 C31 120(2) . .
O9 C32 C31 114(2) . .
O2 C33 O1 127(3) . .
O2 C33 C34 116(3) . .
O1 C33 C34 117(3) . .
C39 C34 C35 123.5(19) . .
C39 C34 C33 115.3(19) . .
C35 C34 C33 120.8(19) . .
C34 C35 C36 118(2) . .
C34 C35 C40 121(2) . .
C36 C35 C40 121(2) . .
C37 C36 C35 117(2) . .
C37 C36 H23 121.3 . .
C35 C36 H23 121.3 . .
C36 C37 C38 125(2) . .
C36 C37 N5 117(3) . .
C38 C37 N5 118(3) . .
C37 C38 C39 118(2) . .
C37 C38 H25 121.1 . .
C39 C38 H25 121.1 . .
C34 C39 C38 117(2) . .
C34 C39 H24 121.6 . .
C38 C39 H24 121.6 . .
O3 C40 O4 125(2) . .
O3 C40 C35 120.6(19) . .
O4 C40 C35 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O14 1.873(15) .
Zn1 O1 1.934(15) .
Zn1 O9 1.965(16) 2_766
Zn1 N1 2.090(19) .
Zn2 O14 2.026(12) .
Zn2 O14 2.026(12) 2_766
Zn2 O8 2.101(17) .
Zn2 O8 2.101(17) 2_766
Zn2 N2 2.223(19) 2_766
Zn2 N2 2.223(19) .
Zn3 O7 2.007(13) 2_666
Zn3 O7 2.007(13) .
Zn3 O3 2.094(17) .
Zn3 O3 2.094(17) 2_666
Zn3 N4 2.21(2) .
Zn3 N4 2.21(2) 2_666
Zn4 O7 1.885(16) .
Zn4 O11 1.962(16) .
Zn4 O4 1.977(17) 2_666
Zn4 N3 2.04(2) .
N1 C1 1.36(2) .
N1 C5 1.41(3) .
N2 C11 1.29(2) .
N2 C10 1.34(3) .
N3 C19 1.38(3) .
N3 C23 1.41(3) .
N4 C13 1.29(3) .
N4 C17 1.35(3) .
N5 O5 1.22(3) .
N5 O6 1.24(3) .
N5 C37 1.49(3) .
N6 O12 1.21(3) .
N6 O13 1.24(3) .
N6 C29 1.50(3) .
O1 C33 1.26(3) .
O2 C33 1.23(3) .
O3 C40 1.23(2) .
O4 C40 1.29(2) .
O4 Zn4 1.977(17) 2_666
O7 H7D 0.8501 .
O8 C32 1.23(3) .
O9 C32 1.31(2) .
O9 Zn1 1.965(16) 2_766
O10 C25 1.27(3) .
O11 C25 1.24(3) .
O14 H14D 0.8500 .
O15 H1W 0.8501 .
O15 H2W 0.8500 .
O16 H4W 0.8498 .
O16 H3W 0.8501 .
C1 C2 1.33(3) .
C1 H17 0.9300 .
C2 C3 1.40(3) .
C2 H18 0.9300 .
C3 C4 1.33(3) .
C3 C6 1.47(3) .
C4 C5 1.38(3) .
C4 H14 0.9300 .
C5 H15 0.9300 .
C6 C7 1.54(3) 2_765
C6 C7 1.60(3) .
C6 H33 0.9800 .
C7 C8 1.46(3) .
C7 C6 1.54(3) 2_765
C7 H34 0.9800 .
C8 C12 1.37(3) .
C8 C9 1.45(3) .
C9 C10 1.42(3) .
C9 H11 0.9300 .
C10 H13 0.9300 .
C11 C12 1.45(3) .
C11 H10 0.9300 .
C12 H12 0.9300 .
C13 C14 1.43(3) .
C13 H27 0.9300 .
C14 C15 1.38(4) .
C14 H31 0.9300 .
C15 C16 1.39(3) .
C15 C18 1.52(5) .
C16 C17 1.40(3) .
C16 H29 0.9300 .
C17 H30 0.9300 .
C18 C24 1.50(4) 2
C19 C20 1.41(3) .
C19 H42 0.9300 .
C20 C21 1.36(3) .
C20 H40 0.9300 .
C21 C22 1.32(3) .
C21 C24 1.50(3) .
C22 C23 1.37(3) .
C22 H39 0.9300 .
C23 H44 0.9300 .
C24 C18 1.50(4) 2
C25 C26 1.52(3) .
C26 C27 1.40(3) .
C26 C31 1.41(3) .
C27 C28 1.41(3) .
C27 H5 0.9300 .
C28 C29 1.41(3) .
C28 H4 0.9300 .
C29 C30 1.35(3) .
C30 C31 1.48(3) .
C30 H2 0.9300 .
C31 C32 1.48(3) .
C33 C34 1.60(3) .
C34 C39 1.35(3) .
C34 C35 1.41(3) .
C35 C36 1.41(3) .
C35 C40 1.52(3) .
C36 C37 1.34(3) .
C36 H23 0.9300 .
C37 C38 1.38(3) .
C38 C39 1.44(3) .
C38 H25 0.9300 .
C39 H24 0.9300 .
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_4
O14 Zn1 N1 C1 67.6(18) . .
O1 Zn1 N1 C1 -76.0(18) . .
O9 Zn1 N1 C1 -179.3(16) 2_766 .
O14 Zn1 N1 C5 -96.4(19) . .
O1 Zn1 N1 C5 120.0(19) . .
O9 Zn1 N1 C5 17(2) 2_766 .
O14 Zn2 N2 C11 -37(2) . .
O14 Zn2 N2 C11 143(2) 2_766 .
O8 Zn2 N2 C11 52(2) . .
O8 Zn2 N2 C11 -128(2) 2_766 .
N2 Zn2 N2 C11 105(100) 2_766 .
O14 Zn2 N2 C10 124.2(16) . .
O14 Zn2 N2 C10 -55.8(16) 2_766 .
O8 Zn2 N2 C10 -146.5(16) . .
O8 Zn2 N2 C10 33.5(16) 2_766 .
N2 Zn2 N2 C10 -94(100) 2_766 .
O7 Zn4 N3 C19 74(2) . .
O11 Zn4 N3 C19 -71(2) . .
O4 Zn4 N3 C19 -173(2) 2_666 .
O7 Zn4 N3 C23 -97(2) . .
O11 Zn4 N3 C23 118(2) . .
O4 Zn4 N3 C23 15(3) 2_666 .
O7 Zn3 N4 C13 147(2) 2_666 .
O7 Zn3 N4 C13 -33(2) . .
O3 Zn3 N4 C13 56(2) . .
O3 Zn3 N4 C13 -124(2) 2_666 .
N4 Zn3 N4 C13 18(100) 2_666 .
O7 Zn3 N4 C17 -54(2) 2_666 .
O7 Zn3 N4 C17 126(2) . .
O3 Zn3 N4 C17 -146(2) . .
O3 Zn3 N4 C17 34(2) 2_666 .
N4 Zn3 N4 C17 176(100) 2_666 .
O14 Zn1 O1 C33 -56.2(19) . .
O9 Zn1 O1 C33 -175.1(17) 2_766 .
N1 Zn1 O1 C33 78.0(18) . .
O7 Zn3 O3 C40 -30(2) 2_666 .
O7 Zn3 O3 C40 150(2) . .
O3 Zn3 O3 C40 -177(100) 2_666 .
N4 Zn3 O3 C40 59(2) . .
N4 Zn3 O3 C40 -121(2) 2_666 .
O11 Zn4 O7 Zn3 -150.8(8) . .
O4 Zn4 O7 Zn3 -34.7(9) 2_666 .
N3 Zn4 O7 Zn3 77.5(11) . .
O7 Zn3 O7 Zn4 16(100) 2_666 .
O3 Zn3 O7 Zn4 -166.7(8) . .
O3 Zn3 O7 Zn4 13.3(8) 2_666 .
N4 Zn3 O7 Zn4 -79.1(9) . .
N4 Zn3 O7 Zn4 100.9(9) 2_666 .
O14 Zn2 O8 C32 146(2) . .
O14 Zn2 O8 C32 -34(2) 2_766 .
O8 Zn2 O8 C32 157(100) 2_766 .
N2 Zn2 O8 C32 -125(2) 2_766 .
N2 Zn2 O8 C32 55(2) . .
O7 Zn4 O11 C25 -59(2) . .
O4 Zn4 O11 C25 -176(2) 2_666 .
N3 Zn4 O11 C25 78(2) . .
O1 Zn1 O14 Zn2 -149.8(8) . .
O9 Zn1 O14 Zn2 -32.6(8) 2_766 .
N1 Zn1 O14 Zn2 80.5(10) . .
O14 Zn2 O14 Zn1 -118(100) 2_766 .
O8 Zn2 O14 Zn1 -171.4(8) . .
O8 Zn2 O14 Zn1 8.6(8) 2_766 .
N2 Zn2 O14 Zn1 98.9(8) 2_766 .
N2 Zn2 O14 Zn1 -81.1(8) . .
C5 N1 C1 C2 6(3) . .
Zn1 N1 C1 C2 -158.9(19) . .
N1 C1 C2 C3 5(4) . .
C1 C2 C3 C4 -13(4) . .
C1 C2 C3 C6 160(2) . .
C2 C3 C4 C5 10(4) . .
C6 C3 C4 C5 -164(2) . .
C3 C4 C5 N1 1(4) . .
C1 N1 C5 C4 -8(4) . .
Zn1 N1 C5 C4 157(2) . .
C4 C3 C6 C7 -177(2) . 2_765
C2 C3 C6 C7 10(4) . 2_765
C4 C3 C6 C7 80(3) . .
C2 C3 C6 C7 -93(3) . .
C3 C6 C7 C8 -2(3) . .
C7 C6 C7 C8 -125(2) 2_765 .
C3 C6 C7 C6 123(2) . 2_765
C7 C6 C7 C6 0.000(3) 2_765 2_765
C6 C7 C8 C12 -32(4) 2_765 .
C6 C7 C8 C12 76(3) . .
C6 C7 C8 C9 155(2) 2_765 .
C6 C7 C8 C9 -97(2) . .
C12 C8 C9 C10 -8(3) . .
C7 C8 C9 C10 166(2) . .
C11 N2 C10 C9 2(3) . .
Zn2 N2 C10 C9 -161.4(19) . .
C8 C9 C10 N2 4(4) . .
C10 N2 C11 C12 -2(3) . .
Zn2 N2 C11 C12 159.5(16) . .
C9 C8 C12 C11 8(3) . .
C7 C8 C12 C11 -165(2) . .
N2 C11 C12 C8 -3(4) . .
C17 N4 C13 C14 -1(4) . .
Zn3 N4 C13 C14 158.6(19) . .
N4 C13 C14 C15 -2(5) . .
C13 C14 C15 C16 6(5) . .
C13 C14 C15 C18 -162(4) . .
C14 C15 C16 C17 -8(5) . .
C18 C15 C16 C17 161(4) . .
C13 N4 C17 C16 -1(4) . .
Zn3 N4 C17 C16 -163(2) . .
C15 C16 C17 N4 6(5) . .
C14 C15 C18 C24 -38(8) . 2
C16 C15 C18 C24 155(4) . 2
C23 N3 C19 C20 1(4) . .
Zn4 N3 C19 C20 -170.3(18) . .
N3 C19 C20 C21 6(4) . .
C19 C20 C21 C22 -8(4) . .
C19 C20 C21 C24 164(4) . .
C20 C21 C22 C23 4(5) . .
C24 C21 C22 C23 -170(3) . .
C21 C22 C23 N3 3(5) . .
C19 N3 C23 C22 -6(5) . .
Zn4 N3 C23 C22 166(2) . .
C22 C21 C24 C18 167(6) . 2
C20 C21 C24 C18 -6(8) . 2
Zn4 O11 C25 O10 21(4) . .
Zn4 O11 C25 C26 -160.3(18) . .
O11 C25 C26 C27 99(3) . .
O10 C25 C26 C27 -82(3) . .
O11 C25 C26 C31 -76(4) . .
O10 C25 C26 C31 103(3) . .
C31 C26 C27 C28 3(4) . .
C25 C26 C27 C28 -172(3) . .
C26 C27 C28 C29 -2(4) . .
C27 C28 C29 C30 0(4) . .
C27 C28 C29 N6 180(2) . .
O12 N6 C29 C30 -14(4) . .
O13 N6 C29 C30 171(3) . .
O12 N6 C29 C28 166(3) . .
O13 N6 C29 C28 -8(4) . .
C28 C29 C30 C31 0(4) . .
N6 C29 C30 C31 -179(2) . .
C27 C26 C31 C30 -3(4) . .
C25 C26 C31 C30 172(3) . .
C27 C26 C31 C32 176(2) . .
C25 C26 C31 C32 -10(4) . .
C29 C30 C31 C26 1(3) . .
C29 C30 C31 C32 -177(2) . .
Zn2 O8 C32 O9 37(3) . .
Zn2 O8 C32 C31 -138.3(16) . .
Zn1 O9 C32 O8 8(3) 2_766 .
Zn1 O9 C32 C31 -176.6(13) 2_766 .
C26 C31 C32 O8 -10(3) . .
C30 C31 C32 O8 168(2) . .
C26 C31 C32 O9 174(2) . .
C30 C31 C32 O9 -8(3) . .
Zn1 O1 C33 O2 17(3) . .
Zn1 O1 C33 C34 -155.4(15) . .
O2 C33 C34 C39 -68(3) . .
O1 C33 C34 C39 105(3) . .
O2 C33 C34 C35 106(3) . .
O1 C33 C34 C35 -81(3) . .
C39 C34 C35 C36 -13(4) . .
C33 C34 C35 C36 174(2) . .
C39 C34 C35 C40 169(2) . .
C33 C34 C35 C40 -4(4) . .
C34 C35 C36 C37 6(3) . .
C40 C35 C36 C37 -176(2) . .
C35 C36 C37 C38 0(4) . .
C35 C36 C37 N5 177(2) . .
O5 N5 C37 C36 -10(4) . .
O6 N5 C37 C36 166(3) . .
O5 N5 C37 C38 167(3) . .
O6 N5 C37 C38 -17(4) . .
C36 C37 C38 C39 0(4) . .
N5 C37 C38 C39 -177(2) . .
C35 C34 C39 C38 12(4) . .
C33 C34 C39 C38 -175(2) . .
C37 C38 C39 C34 -5(4) . .
Zn3 O3 C40 O4 38(4) . .
Zn3 O3 C40 C35 -140.0(17) . .
Zn4 O4 C40 O3 3(3) 2_666 .
Zn4 O4 C40 C35 -179.0(13) 2_666 .
C34 C35 C40 O3 -14(3) . .
C36 C35 C40 O3 169(2) . .
C34 C35 C40 O4 168(2) . .
C36 C35 C40 O4 -9(3) . .
