#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217763.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_7217763
loop_
_publ_author_name
'Konstas, Kristina'
'Taupitz, Kim F.'
'Turner, David R.'
'Kennedy, Danielle F.'
'Hill, Matthew R.'
_publ_section_title
;
 A new family of zinc metal--organic framework polymorphs containing
 anthracene tetracarboxylates
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              8937
_journal_paper_doi               10.1039/C4CE00385C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C54 H46 N3 O17 Zn3, 3(C3 H7 N O)'
_chemical_formula_sum            'C63 H67 N6 O20 Zn3'
_chemical_formula_weight         1424.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.846(5)
_cell_length_b                   27.178(5)
_cell_length_c                   9.766(2)
_cell_measurement_reflns_used    14632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      1.07
_cell_volume                     7125(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            146327
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         30.923
_diffrn_reflns_theta_min         1.066
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
 Squeeze results suggest approx 3 DMF per formula unit.
 These solvent molecules are included in the refined formula.
;
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.2225
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5224
_reflns_number_total             11559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00385c2.cif
_cod_data_source_block           KT0211
_cod_depositor_comments
'Adding full bibliography for 7217763--7217765.cif.'
_cod_database_code               7217763
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.90436(4) 0.2500 0.05862(10) 0.0956(4) Uani 1 2 d S T P . .
Zn2 Zn 0.99961(3) 0.2500 -0.18608(8) 0.0797(4) Uani 1 2 d S T P . .
Zn3 Zn 0.7500 0.51170(6) 0.09632(13) 0.1102(5) Uani 1 2 d S T P . .
O1 O 1.0422(3) 0.2500 -0.0228(6) 0.110(2) Uani 1 2 d S T P . .
O2 O 0.9786(3) 0.2500 0.1177(7) 0.1039(18) Uani 1 2 d S T P . .
O3 O 1.0060(6) 0.2500 0.6110(9) 0.185(5) Uani 1 2 d S T P . .
O4 O 1.0747(7) 0.2500 0.6902(10) 0.210(6) Uani 1 2 d S T P . .
O5 O 0.9614(3) 0.31057(17) -0.1842(5) 0.136(2) Uani 1 1 d . . . . .
O6 O 0.9010(2) 0.3109(2) -0.0301(7) 0.139(2) Uani 1 1 d . . . . .
O7A O 0.8064(5) 0.5142(5) -0.0929(14) 0.145(5) Uani 0.663(19) 1 d D . P A 2
O7B O 0.8320(6) 0.5389(4) -0.1379(16) 0.095(6) Uani 0.337(19) 1 d D . P A 1
O8A O 0.8053(3) 0.4597(7) 0.0370(14) 0.139(6) Uani 0.663(19) 1 d D . P A 2
O8B O 0.8078(6) 0.4814(6) -0.0207(16) 0.067(4) Uani 0.337(19) 1 d D . P A 1
O9 O 0.8803(5) 0.2500 0.2420(10) 0.238(8) Uani 1 2 d S T P . .
O10 O 0.8259(5) 0.2500 0.007(2) 0.289(10) Uani 1 2 d S T P . .
O12 O 0.8017(4) 0.5608(4) 0.1997(12) 0.240(5) Uani 1 1 d D . . . .
O13 O 0.7500 0.4687(7) 0.2614(11) 0.273(10) Uani 1 2 d DS T P A .
N1 N 0.8648(4) 0.6149(5) 0.2196(14) 0.257(7) Uiso 1 1 d D . . . .
N2 N 0.7500 0.4526(5) 0.4874(11) 0.176(5) Uiso 1 2 d DS . P . .
C1 C 1.0583(3) 0.2500 0.2088(6) 0.0771(19) Uani 1 2 d S T P . .
C2 C 1.0408(4) 0.2500 0.3462(8) 0.092(3) Uani 1 2 d S T P . .
H2 H 1.0059 0.2500 0.3625 0.111 Uiso 1 2 calc R U P . .
C3 C 1.0721(4) 0.2500 0.4538(7) 0.092(3) Uani 1 2 d S T P . .
C4 C 1.1208(4) 0.2500 0.4311(8) 0.101(3) Uani 1 2 d S T P . .
H4 H 1.1424 0.2500 0.5081 0.121 Uiso 1 2 calc R U P . .
C5 C 1.1427(4) 0.2500 0.2968(9) 0.093(2) Uani 1 2 d S T P . .
C6 C 1.1099(3) 0.2500 0.1905(7) 0.082(2) Uani 1 2 d S T P . .
H6 H 1.1227 0.2500 0.0998 0.099 Uiso 1 2 calc R U P . .
C7 C 1.0233(4) 0.2500 0.0947(8) 0.088(2) Uani 1 2 d S T P . .
C8 C 1.0500(7) 0.2500 0.5962(11) 0.122(4) Uani 1 2 d S T P . .
C9 C 1.1968(4) 0.2500 0.2829(8) 0.089(2) Uani 1 2 d S T P . .
C10 C 1.2232(3) 0.2949(3) 0.2822(10) 0.128(3) Uani 1 1 d . . . . .
C11 C 1.1975(4) 0.3392(4) 0.2787(17) 0.212(7) Uani 1 1 d . . . . .
H11 H 1.1622 0.3401 0.2825 0.254 Uiso 1 1 calc R U . . .
C12 C 1.2247(6) 0.3813(5) 0.270(3) 0.343(16) Uani 1 1 d . . . . .
H12 H 1.2077 0.4119 0.2631 0.411 Uiso 1 1 calc R U . . .
C13 C 0.9154(2) 0.3831(2) -0.1646(6) 0.0852(15) Uani 1 1 d . . . . .
C14 C 0.8772(2) 0.4085(2) -0.1015(6) 0.0839(15) Uani 1 1 d . . . . .
H14 H 0.8582 0.3929 -0.0320 0.101 Uiso 1 1 calc R U . . .
C15 C 0.8671(2) 0.4543(3) -0.1370(8) 0.100(2) Uani 1 1 d D . . . .
C16 C 0.8975(3) 0.4782(2) -0.2437(9) 0.109(3) Uani 1 1 d . . . . .
H16 H 0.8905 0.5111 -0.2706 0.130 Uiso 1 1 calc R U . . .
C17 C 0.9353(2) 0.4533(2) -0.3034(6) 0.0875(17) Uani 1 1 d . . . . .
C18 C 0.9440(2) 0.4055(2) -0.2630(6) 0.0778(13) Uani 1 1 d . . . . .
H18 H 0.9704 0.3876 -0.3043 0.093 Uiso 1 1 calc R U . . .
C19 C 0.9283(3) 0.3312(3) -0.1240(6) 0.0925(16) Uani 1 1 d . . . . .
C20A C 0.8242(6) 0.4767(6) -0.0601(17) 0.142(12) Uani 0.663(19) 1 d D . P A 2
C20B C 0.8353(8) 0.4980(4) -0.102(3) 0.091(9) Uani 0.337(19) 1 d D . P A 1
C21 C 0.9675(2) 0.4763(2) -0.4053(7) 0.0875(16) Uani 1 1 d . . . . .
C22 C 1.0155(3) 0.4927(2) -0.3657(8) 0.100(2) Uani 1 1 d . . . . .
C23 C 1.0327(3) 0.4857(3) -0.2257(8) 0.115(2) Uani 1 1 d . . . . .
H23 H 1.0114 0.4709 -0.1599 0.138 Uiso 1 1 calc R U . . .
C24 C 1.0794(3) 0.5004(3) -0.1891(9) 0.119(3) Uani 1 1 d . . . . .
H24 H 1.0911 0.4948 -0.0987 0.143 Uiso 1 1 calc R U . . .
C25 C 0.9524(2) 0.4855(2) -0.5400(8) 0.0957(19) Uani 1 1 d . . . . .
C26 C 0.9046(3) 0.4683(3) -0.5884(8) 0.114(2) Uani 1 1 d . . . . .
H26 H 0.8831 0.4509 -0.5282 0.136 Uiso 1 1 calc R U . . .
C27 C 0.8906(3) 0.4767(4) -0.7174(10) 0.134(3) Uani 1 1 d . . . . .
H27 H 0.8583 0.4663 -0.7455 0.161 Uiso 1 1 calc R U . . .
C28 C 0.8278(5) 0.5898(5) 0.1368(9) 0.218(6) Uiso 1 1 d D . . . .
H28 H 0.8241 0.5956 0.0414 0.262 Uiso 1 1 calc R U . . .
C29 C 0.8733(10) 0.6029(9) 0.3555(15) 0.304(10) Uiso 1 1 d D . . . .
H29A H 0.8459 0.5826 0.3895 0.455 Uiso 0.5 1 calc R U P . .
H29B H 0.8755 0.6332 0.4099 0.455 Uiso 0.5 1 calc R U P . .
H29C H 0.9047 0.5847 0.3630 0.455 Uiso 0.5 1 calc R U P . .
H29D H 0.9048 0.6177 0.3855 0.455 Uiso 0.5 1 calc R U P . .
H29E H 0.8752 0.5671 0.3651 0.455 Uiso 0.5 1 calc R U P . .
H29F H 0.8460 0.6156 0.4120 0.455 Uiso 0.5 1 calc R U P . .
C30 C 0.8996(7) 0.6417(8) 0.1461(18) 0.293(10) Uiso 1 1 d D . . . .
H30A H 0.8876 0.6466 0.0523 0.439 Uiso 0.5 1 calc R U P . .
H30B H 0.9312 0.6236 0.1440 0.439 Uiso 0.5 1 calc R U P . .
H30C H 0.9047 0.6737 0.1900 0.439 Uiso 0.5 1 calc R U P . .
H30D H 0.9281 0.6494 0.2052 0.439 Uiso 0.5 1 calc R U P . .
H30E H 0.8845 0.6723 0.1135 0.439 Uiso 0.5 1 calc R U P . .
H30F H 0.9110 0.6222 0.0676 0.439 Uiso 0.5 1 calc R U P . .
C31 C 0.7500 0.4874(4) 0.3750(14) 0.211(10) Uiso 1 2 d DS . P A .
H31 H 0.7500 0.5220 0.3886 0.254 Uiso 1 2 calc R U P . .
C32 C 0.7500 0.4773(8) 0.6114(18) 0.277(14) Uiso 1 2 d DS . P B .
H32A H 0.7500 0.4535 0.6866 0.415 Uiso 0.5 2 calc R U P . .
H32B H 0.7202 0.4980 0.6177 0.415 Uiso 0.25 1 calc R U P . .
H32C H 0.7798 0.4980 0.6177 0.415 Uiso 0.25 1 calc R U P . .
H32D H 0.7500 0.5129 0.5947 0.415 Uiso 0.5 2 calc R U P . .
H32E H 0.7798 0.4683 0.6636 0.415 Uiso 0.25 1 calc R U P . .
H32F H 0.7202 0.4683 0.6636 0.415 Uiso 0.25 1 calc R U P . .
C33 C 0.7789(9) 0.4109(7) 0.469(3) 0.215(12) Uiso 0.5 1 d D . P B -1
H33A H 0.7755 0.3994 0.3740 0.323 Uiso 0.25 1 calc R U P B -1
H33B H 0.7678 0.3850 0.5314 0.323 Uiso 0.25 1 calc R U P B -1
H33C H 0.8139 0.4188 0.4873 0.323 Uiso 0.25 1 calc R U P B -1
H33D H 0.7959 0.4027 0.5545 0.323 Uiso 0.25 1 calc R U P B -1
H33E H 0.8037 0.4171 0.3970 0.323 Uiso 0.25 1 calc R U P B -1
H33F H 0.7576 0.3833 0.4412 0.323 Uiso 0.25 1 calc R U P B -1
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
O6 Zn1 O6 124.5(5) 8_565 .
O6 Zn1 O9 114.8(2) 8_565 .
O6 Zn1 O9 114.8(2) . .
O6 Zn1 O2 100.1(2) 8_565 .
O6 Zn1 O2 100.1(2) . .
O9 Zn1 O2 93.7(4) . .
O6 Zn1 O10 81.1(3) 8_565 .
O6 Zn1 O10 81.1(3) . .
O9 Zn1 O10 83.6(7) . .
O2 Zn1 O10 177.3(6) . .
O5 Zn2 O5 116.2(4) 8_565 .
O5 Zn2 O1 107.5(2) 8_565 .
O5 Zn2 O1 107.5(2) . .
O5 Zn2 O3 93.1(3) 8_565 1_554
O5 Zn2 O3 93.1(3) . 1_554
O1 Zn2 O3 139.4(5) . 1_554
O5 Zn2 O4 117.3(2) 8_565 1_554
O5 Zn2 O4 117.3(2) . 1_554
O1 Zn2 O4 85.3(4) . 1_554
O3 Zn2 O4 54.1(5) 1_554 1_554
O5 Zn2 C8 107.0(2) 8_565 1_554
O5 Zn2 C8 107.0(2) . 1_554
O1 Zn2 C8 111.9(5) . 1_554
O3 Zn2 C8 27.5(5) 1_554 1_554
O4 Zn2 C8 26.6(5) 1_554 1_554
O13 Zn3 O8B 102.2(5) . .
O13 Zn3 O8B 102.2(5) . 7_755
O8B Zn3 O8B 95.5(9) . 7_755
O13 Zn3 O8A 80.3(6) . .
O13 Zn3 O8A 80.3(6) . 7_755
O8A Zn3 O8A 88.4(7) . 7_755
O13 Zn3 O12 89.1(5) . .
O8B Zn3 O12 91.3(5) . .
O8B Zn3 O12 165.3(5) 7_755 .
O8A Zn3 O12 95.1(4) . .
O8A Zn3 O12 168.1(5) 7_755 .
O13 Zn3 O12 89.1(5) . 7_755
O8B Zn3 O12 165.3(5) . 7_755
O8B Zn3 O12 91.3(5) 7_755 7_755
O8A Zn3 O12 168.1(5) . 7_755
O8A Zn3 O12 95.1(4) 7_755 7_755
O12 Zn3 O12 79.4(6) . 7_755
O13 Zn3 O7A 130.0(4) . 7_755
O8A Zn3 O7A 104.5(4) . 7_755
O8A Zn3 O7A 50.7(5) 7_755 7_755
O12 Zn3 O7A 138.3(5) . 7_755
O12 Zn3 O7A 86.4(4) 7_755 7_755
O13 Zn3 O7A 130.0(4) . .
O8A Zn3 O7A 50.7(5) . .
O8A Zn3 O7A 104.5(4) 7_755 .
O12 Zn3 O7A 86.4(4) . .
O12 Zn3 O7A 138.3(5) 7_755 .
O7A Zn3 O7A 78.6(7) 7_755 .
C7 O1 Zn2 120.5(7) . .
C7 O2 Zn1 153.3(6) . .
C8 O3 Zn2 101.9(10) . 1_556
C8 O4 Zn2 85.2(12) . 1_556
C19 O5 Zn2 142.1(5) . .
C19 O6 Zn1 132.5(5) . .
C20A O7A Zn3 91.3(8) . .
C20A O8A Zn3 105.2(11) . .
C20B O8B Zn3 133.1(11) . .
C28 O12 Zn3 122.0(7) . .
C31 O13 Zn3 119.4(10) . .
C29 N1 C30 120.5(12) . .
C29 N1 C28 122.5(12) . .
C30 N1 C28 114.9(12) . .
C32 N2 C33 120.9(12) . .
C32 N2 C31 110.2(14) . .
C33 N2 C31 115.7(12) . .
C6 C1 C2 116.7(8) . .
C6 C1 C7 122.8(6) . .
C2 C1 C7 120.6(8) . .
C3 C2 C1 122.0(9) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C4 C3 C2 119.1(7) . .
C4 C3 C8 122.6(11) . .
C2 C3 C8 118.3(11) . .
C3 C4 C5 123.7(9) . .
C3 C4 H4 118.1 . .
C5 C4 H4 118.1 . .
C6 C5 C4 115.6(9) . .
C6 C5 C9 124.9(7) . .
C4 C5 C9 119.5(9) . .
C5 C6 C1 122.9(6) . .
C5 C6 H6 118.5 . .
C1 C6 H6 118.5 . .
O2 C7 O1 124.4(9) . .
O2 C7 C1 119.5(6) . .
O1 C7 C1 116.0(8) . .
O4 C8 O3 118.8(12) . .
O4 C8 C3 121.2(16) . .
O3 C8 C3 120.0(14) . .
O4 C8 Zn2 68.2(8) . 1_556
O3 C8 Zn2 50.5(6) . 1_556
C3 C8 Zn2 170.6(12) . 1_556
C10 C9 C10 119.6(10) . 8_565
C10 C9 C5 120.1(5) . .
C10 C9 C5 120.1(5) 8_565 .
C11 C10 C9 120.0(8) . .
C11 C10 C10 119.8(6) . 7_855
C9 C10 C10 120.2(5) . 7_855
C12 C11 C10 117.7(10) . .
C12 C11 H11 121.2 . .
C10 C11 H11 121.2 . .
C12 C12 C11 122.5(7) 7_855 .
C12 C12 H12 118.8 7_855 .
C11 C12 H12 118.8 . .
C18 C13 C14 120.3(6) . .
C18 C13 C19 118.2(6) . .
C14 C13 C19 121.5(6) . .
C15 C14 C13 120.5(7) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.1(6) . .
C14 C15 C20B 143.3(8) . .
C16 C15 C20B 97.4(7) . .
C14 C15 C20A 114.1(9) . .
C16 C15 C20A 126.8(8) . .
C17 C16 C15 119.9(6) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 118.5(7) . .
C16 C17 C21 121.6(6) . .
C18 C17 C21 119.9(6) . .
C13 C18 C17 121.6(6) . .
C13 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
O5 C19 O6 124.5(7) . .
O5 C19 C13 118.5(6) . .
O6 C19 C13 117.0(6) . .
O7A C20A O8A 112.7(11) . .
O7A C20A C15 121.9(11) . .
O8A C20A C15 125.4(11) . .
O8B C20B O7B 121.4(12) . .
O8B C20B C15 102.1(11) . .
O7B C20B C15 136.4(11) . .
C25 C21 C22 117.7(6) . .
C25 C21 C17 123.0(5) . .
C22 C21 C17 119.2(6) . .
C25 C22 C21 121.1(6) 5_764 .
C25 C22 C23 118.7(6) 5_764 .
C21 C22 C23 120.2(7) . .
C24 C23 C22 120.0(8) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C27 120.0(8) . 5_764
C23 C24 H24 120.0 . .
C27 C24 H24 120.0 5_764 .
C22 C25 C21 121.1(5) 5_764 .
C22 C25 C26 118.1(6) 5_764 .
C21 C25 C26 120.6(6) . .
C27 C26 C25 120.3(7) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C24 122.8(7) . 5_764
C26 C27 H27 118.6 . .
C24 C27 H27 118.6 5_764 .
O12 C28 N1 114.60(13) . .
O12 C28 H28 122.7 . .
N1 C28 H28 122.7 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C29 H29D 109.5 . .
H29A C29 H29D 141.1 . .
H29B C29 H29D 56.3 . .
H29C C29 H29D 56.3 . .
N1 C29 H29E 109.5 . .
H29A C29 H29E 56.3 . .
H29B C29 H29E 141.1 . .
H29C C29 H29E 56.3 . .
H29D C29 H29E 109.5 . .
N1 C29 H29F 109.5 . .
H29A C29 H29F 56.3 . .
H29B C29 H29F 56.3 . .
H29C C29 H29F 141.1 . .
H29D C29 H29F 109.5 . .
H29E C29 H29F 109.5 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C30 H30D 109.5 . .
H30A C30 H30D 141.1 . .
H30B C30 H30D 56.3 . .
H30C C30 H30D 56.3 . .
N1 C30 H30E 109.5 . .
H30A C30 H30E 56.3 . .
H30B C30 H30E 141.1 . .
H30C C30 H30E 56.3 . .
H30D C30 H30E 109.5 . .
N1 C30 H30F 109.5 . .
H30A C30 H30F 56.3 . .
H30B C30 H30F 56.3 . .
H30C C30 H30F 141.1 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
O13 C31 N2 114.60(13) . .
O13 C31 H31 122.7 . .
N2 C31 H31 122.7 . .
N2 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C32 H32D 109.5 . .
H32A C32 H32D 141.1 . .
H32B C32 H32D 56.3 . .
H32C C32 H32D 56.3 . .
N2 C32 H32E 109.5 . .
H32A C32 H32E 56.3 . .
H32B C32 H32E 141.1 . .
H32C C32 H32E 56.3 . .
H32D C32 H32E 109.5 . .
N2 C32 H32F 109.5 . .
H32A C32 H32F 56.3 . .
H32B C32 H32F 56.3 . .
H32C C32 H32F 141.1 . .
H32D C32 H32F 109.5 . .
H32E C32 H32F 109.5 . .
N2 C33 H33A 109.5 . .
N2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N2 C33 H33D 109.5 . .
H33A C33 H33D 141.1 . .
H33B C33 H33D 56.3 . .
H33C C33 H33D 56.3 . .
N2 C33 H33E 109.5 . .
H33A C33 H33E 56.3 . .
H33B C33 H33E 141.1 . .
H33C C33 H33E 56.3 . .
H33D C33 H33E 109.5 . .
N2 C33 H33F 109.5 . .
H33A C33 H33F 56.3 . .
H33B C33 H33F 56.3 . .
H33C C33 H33F 141.1 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.870(6) 8_565
Zn1 O6 1.870(6) .
Zn1 O9 1.903(8) .
Zn1 O2 2.075(7) .
Zn1 O10 2.167(15) .
Zn2 O5 1.939(5) 8_565
Zn2 O5 1.939(5) .
Zn2 O1 1.962(7) .
Zn2 O3 1.989(8) 1_554
Zn2 O4 2.349(14) 1_554
Zn2 C8 2.520(11) 1_554
Zn3 O13 1.992(12) .
Zn3 O8B 2.095(17) .
Zn3 O8B 2.095(17) 7_755
Zn3 O8A 2.128(13) .
Zn3 O8A 2.128(13) 7_755
Zn3 O12 2.175(9) .
Zn3 O12 2.175(9) 7_755
Zn3 O7A 2.391(13) 7_755
Zn3 O7A 2.391(13) .
O1 C7 1.254(9) .
O2 C7 1.220(11) .
O3 C8 1.191(18) .
O3 Zn2 1.989(8) 1_556
O4 C8 1.13(2) .
O4 Zn2 2.349(14) 1_556
O5 C19 1.205(8) .
O6 C19 1.297(8) .
O7A C20A 1.171(8) .
O7B C20B 1.172(8) .
O8A C20A 1.171(8) .
O8B C20B 1.171(8) .
O12 C28 1.2199(10) .
O13 C31 1.2199(10) .
N1 C29 1.386(8) .
N1 C30 1.386(8) .
N1 C28 1.4499(10) .
N2 C32 1.385(8) .
N2 C33 1.386(8) .
N2 C31 1.4498(10) .
C1 C6 1.396(12) .
C1 C2 1.421(9) .
C1 C7 1.458(13) .
C2 C3 1.346(14) .
C2 H2 0.9500 .
C3 C4 1.326(16) .
C3 C8 1.512(12) .
C4 C5 1.437(11) .
C4 H4 0.9500 .
C5 C6 1.361(13) .
C5 C9 1.459(14) .
C6 H6 0.9500 .
C8 Zn2 2.520(11) 1_556
C9 C10 1.412(10) .
C9 C10 1.412(10) 8_565
C10 C11 1.389(13) .
C10 C10 1.437(16) 7_855
C11 C12 1.360(17) .
C11 H11 0.9500 .
C12 C12 1.36(3) 7_855
C12 H12 0.9500 .
C13 C18 1.372(9) .
C13 C14 1.381(9) .
C13 C19 1.506(9) .
C14 C15 1.321(9) .
C14 H14 0.9500 .
C15 C16 1.475(12) .
C15 C20B 1.501(5) .
C15 C20A 1.502(5) .
C16 C17 1.352(10) .
C16 H16 0.9500 .
C17 C18 1.378(8) .
C17 C21 1.460(9) .
C18 H18 0.9500 .
C21 C25 1.399(9) .
C21 C22 1.415(8) .
C22 C25 1.394(11) 5_764
C22 C23 1.455(9) .
C23 C24 1.364(10) .
C23 H23 0.9500 .
C24 C27 1.367(13) 5_764
C24 H24 0.9500 .
C25 C22 1.394(11) 5_764
C25 C26 1.445(8) .
C26 C27 1.335(11) .
C26 H26 0.9500 .
C27 C24 1.368(13) 5_764
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 H29D 0.9800 .
C29 H29E 0.9800 .
C29 H29F 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 H30D 0.9800 .
C30 H30E 0.9800 .
C30 H30F 0.9800 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 H32D 0.9800 .
C32 H32E 0.9800 .
C32 H32F 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 H33D 0.9800 .
C33 H33E 0.9800 .
C33 H33F 0.9800 .
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
O6 Zn1 O6 C19 -59.7(10) 8_565 .
O9 Zn1 O6 C19 149.0(8) . .
O2 Zn1 O6 C19 50.1(8) . .
O10 Zn1 O6 C19 -132.3(10) . .
C6 C1 C2 C3 0.000(1) . .
C7 C1 C2 C3 180.000(1) . .
C1 C2 C3 C4 0.000(1) . .
C1 C2 C3 C8 180.000(1) . .
C2 C3 C4 C5 0.000(1) . .
C8 C3 C4 C5 180.000(1) . .
C3 C4 C5 C6 0.000(1) . .
C3 C4 C5 C9 180.000(1) . .
C4 C5 C6 C1 0.000(1) . .
C9 C5 C6 C1 180.000(1) . .
C2 C1 C6 C5 0.000(1) . .
C7 C1 C6 C5 180.000(1) . .
Zn1 O2 C7 O1 0.000(1) . .
Zn1 O2 C7 C1 180.000(1) . .
Zn2 O1 C7 O2 0.000(0) . .
Zn2 O1 C7 C1 180.000(0) . .
C6 C1 C7 O2 180.000(0) . .
C2 C1 C7 O2 0.000(0) . .
C6 C1 C7 O1 0.000(1) . .
C2 C1 C7 O1 180.000(0) . .
Zn2 O4 C8 O3 0.000(2) 1_556 .
Zn2 O4 C8 C3 180.000(2) 1_556 .
Zn2 O3 C8 O4 0.000(2) 1_556 .
Zn2 O3 C8 C3 180.000(1) 1_556 .
C4 C3 C8 O4 0.000(2) . .
C2 C3 C8 O4 180.000(2) . .
C4 C3 C8 O3 180.000(1) . .
C2 C3 C8 O3 0.000(2) . .
C6 C5 C9 C10 92.8(8) . .
C4 C5 C9 C10 -87.2(8) . .
C6 C5 C9 C10 -92.8(8) . 8_565
C4 C5 C9 C10 87.2(8) . 8_565
C10 C9 C10 C11 178.0(9) 8_565 .
C5 C9 C10 C11 -7.4(15) . .
C10 C9 C10 C10 -0.7(12) 8_565 7_855
C5 C9 C10 C10 173.8(6) . 7_855
C9 C10 C11 C12 -176.1(18) . .
C10 C10 C11 C12 3(2) 7_855 .
C10 C11 C12 C12 -3(2) . 7_855
C18 C13 C14 C15 1.5(8) . .
C19 C13 C14 C15 178.9(5) . .
C13 C14 C15 C16 -0.9(8) . .
C13 C14 C15 C20B -174(2) . .
C13 C14 C15 C20A 179.4(10) . .
C14 C15 C16 C17 -0.2(8) . .
C20B C15 C16 C17 175.9(13) . .
C20A C15 C16 C17 179.5(11) . .
C15 C16 C17 C18 0.7(8) . .
C15 C16 C17 C21 -177.4(5) . .
C14 C13 C18 C17 -1.0(8) . .
C19 C13 C18 C17 -178.5(5) . .
C16 C17 C18 C13 -0.1(8) . .
C21 C17 C18 C13 178.0(5) . .
Zn2 O5 C19 O6 -7.8(14) . .
Zn2 O5 C19 C13 175.7(6) . .
Zn1 O6 C19 O5 7.1(13) . .
Zn1 O6 C19 C13 -176.4(5) . .
C18 C13 C19 O5 -3.7(9) . .
C14 C13 C19 O5 178.8(6) . .
C18 C13 C19 O6 179.5(6) . .
C14 C13 C19 O6 2.0(9) . .
Zn3 O7A C20A O8A 2(2) . .
Zn3 O7A C20A C15 -178.0(17) . .
Zn3 O8A C20A O7A -2(2) . .
Zn3 O8A C20A C15 177.7(16) . .
C14 C15 C20A O7A -169.2(18) . .
C16 C15 C20A O7A 11(3) . .
C20B C15 C20A O7A 18(2) . .
C14 C15 C20A O8A 11(3) . .
C16 C15 C20A O8A -168.4(16) . .
C20B C15 C20A O8A -161(5) . .
Zn3 O8B C20B O7B -5(5) . .
Zn3 O8B C20B C15 178.0(12) . .
C14 C15 C20B O8B -9(4) . .
C16 C15 C20B O8B 176.6(19) . .
C20A C15 C20B O8B 2(2) . .
C14 C15 C20B O7B 174(2) . .
C16 C15 C20B O7B 0(4) . .
C20A C15 C20B O7B -174(6) . .
C16 C17 C21 C25 -74.8(8) . .
C18 C17 C21 C25 107.1(7) . .
C16 C17 C21 C22 101.8(7) . .
C18 C17 C21 C22 -76.3(8) . .
C25 C21 C22 C25 -3.7(11) . 5_764
C17 C21 C22 C25 179.5(7) . 5_764
C25 C21 C22 C23 178.0(7) . .
C17 C21 C22 C23 1.2(10) . .
C25 C22 C23 C24 0.0(12) 5_764 .
C21 C22 C23 C24 178.3(8) . .
C22 C23 C24 C27 2.3(14) . 5_764
C22 C21 C25 C22 3.7(11) . 5_764
C17 C21 C25 C22 -179.7(7) . 5_764
C22 C21 C25 C26 177.9(7) . .
C17 C21 C25 C26 -5.5(10) . .
C22 C25 C26 C27 -5.0(13) 5_764 .
C21 C25 C26 C27 -179.4(8) . .
C25 C26 C27 C24 2.9(16) . 5_764
Zn3 O12 C28 N1 -172.0(10) . .
C29 N1 C28 O12 7(3) . .
C30 N1 C28 O12 169.9(18) . .
Zn3 O13 C31 N2 180.000(2) . .
C32 N2 C31 O13 180.000(3) . .
C33 N2 C31 O13 38.4(13) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.250 0.250 0.331 992 195 ' '
2 0.250 0.750 0.658 992 196 ' '
3 0.250 0.250 0.768 226 41 ' '
4 0.750 0.750 0.232 226 42 ' '
