#------------------------------------------------------------------------------
#$Date: 2017-11-04 01:57:19 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514257.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_4514257
loop_
_publ_author_name
'Glomb, Sebastian'
'Woschko, Dennis'
'Makhloufi, Gamall'
'Janiak, Christoph'
_publ_section_title
;
 Metal-Organic Frameworks with Internal Urea-Functionalized Dicarboxylate
 Linkers for SO2 and NH3 Adsorption.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              37419
_journal_page_last               37434
_journal_paper_doi               10.1021/acsami.7b10884
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C90 H42 N12 O32 Zn8'
_chemical_formula_sum            'C90 H42 N12 O32 Zn8'
_chemical_formula_weight         2326.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   24.4635(15)
_cell_length_b                   24.4635(15)
_cell_length_c                   112.996(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.504
_cell_measurement_theta_min      2.346
_cell_volume                     58564(7)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.680
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.680
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       118
_diffrn_reflns_limit_l_min       -117
_diffrn_reflns_number            65987
_diffrn_reflns_point_group_measured_fraction_full 0.680
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         54.569
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_description       Cube
_exptl_crystal_F_000             13944
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1869P)²+220.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4521
_reflns_number_total             8018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b10884_si_002.cif
_cod_data_source_block           urea_internal_sq_sx
_cod_original_cell_volume        58564(8)
_cod_database_code               4514257
_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   0.792
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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 0.0000 0.0000 0.57964(2) 0.0762(6) Uani 1 3 d S T P . .
Zn2 Zn -0.02974(6) 0.05473(6) 0.55658(2) 0.0867(5) Uani 1 1 d . . . . .
Zn3 Zn 0.24871(5) 0.61158(6) 0.48622(2) 0.0887(5) Uani 1 1 d . . . . .
Zn4 Zn 0.3333 0.6667 0.46351(2) 0.0686(6) Uani 1 3 d S T P . .
O1 O 0.0000 0.0000 0.56245(8) 0.075(3) Uani 1 3 d S T P . .
O2 O 0.3333 0.6667 0.48022(8) 0.072(3) Uani 1 3 d S T P . .
O3 O 0.1161(4) 0.1029(4) 0.54673(8) 0.152(3) Uani 1 1 d . . . . .
O4 O 0.0363(6) 0.1246(5) 0.54896(12) 0.219(6) Uani 1 1 d . . . . .
O5 O 0.3796(6) 0.3503(9) 0.5254(2) 0.44(2) Uani 1 1 d . . . . .
O6 O 0.3425(6) 0.5580(6) 0.49357(13) 0.192(6) Uani 1 1 d . . . . .
O7 O 0.2350(6) 0.5389(4) 0.49299(10) 0.239(7) Uani 1 1 d . . . . .
O8 O 0.3888(3) 0.7492(3) 0.45698(5) 0.0836(17) Uani 1 1 d . . . . .
O9 O 0.3832(4) 0.8053(3) 0.47220(7) 0.122(2) Uani 1 1 d . . . . .
O10A O 0.4913(9) 0.8829(7) 0.40631(11) 0.153(8) Uani 0.547(5) 1 d . . P . .
O10B O 0.5179(9) 1.0967(10) 0.4715(2) 0.233(16) Uani 0.453(5) 1 d . . P . .
O11 O 0.6087(5) 1.1908(4) 0.40243(8) 0.148(3) Uani 1 1 d . . . . .
O12 O 0.6325(3) 1.2499(3) 0.41916(7) 0.117(2) Uani 1 1 d . . . . .
N1 N 0.2750(7) 0.2863(7) 0.52236(11) 0.182(5) Uani 1 1 d . . . . .
H1 H 0.2807 0.2593 0.5181 0.218 Uiso 1 1 calc R U . . .
N2 N 0.3214(7) 0.3920(7) 0.52280(11) 0.219(7) Uani 1 1 d . . . . .
H2 H 0.3473 0.4266 0.5267 0.263 Uiso 1 1 calc R U . . .
C1 C 0.0898(8) 0.1326(8) 0.54405(14) 0.166(6) Uani 1 1 d . . . . .
C2 C 0.1213(7) 0.1899(10) 0.53659(18) 0.249(12) Uani 1 1 d . . . . .
C3 C 0.1816(7) 0.2089(6) 0.53280(12) 0.170(6) Uani 1 1 d . . . . .
H3C H 0.2022 0.1857 0.5346 0.204 Uiso 1 1 calc R U . . .
C4 C 0.2114(7) 0.2650(7) 0.52598(14) 0.177(6) Uani 1 1 d . . . . .
C5 C 0.1828(8) 0.3024(9) 0.52376(15) 0.195(8) Uani 1 1 d . . . . .
C6 C 0.1258(12) 0.2813(11) 0.5280(3) 0.326(18) Uani 1 1 d . . . . .
H6 H 0.1072 0.3066 0.5266 0.391 Uiso 1 1 calc R U . . .
C7 C 0.0886(9) 0.2246(11) 0.5346(3) 0.37(2) Uani 1 1 d . . . . .
H7 H 0.0472 0.2112 0.5374 0.448 Uiso 1 1 calc R U . . .
C8 C 0.3319(12) 0.3472(7) 0.52478(19) 0.206(10) Uani 1 1 d . . . . .
C9 C 0.2083(10) 0.3573(7) 0.51654(19) 0.219(9) Uani 1 1 d . . . . .
C10 C 0.2759(10) 0.3997(8) 0.51548(16) 0.237(10) Uani 1 1 d . . . . .
C11 C 0.3012(8) 0.4529(6) 0.50836(14) 0.223(9) Uani 1 1 d . . . . .
H11 H 0.3454 0.4806 0.5077 0.267 Uiso 1 1 calc R U . . .
C12 C 0.2563(10) 0.4635(9) 0.50206(16) 0.222(9) Uani 1 1 d . . . . .
C13 C 0.1912(8) 0.4185(7) 0.5020(2) 0.250(12) Uani 1 1 d . . . . .
H13 H 0.1634 0.4270 0.4975 0.299 Uiso 1 1 calc R U . . .
C14 C 0.1682(9) 0.3666(10) 0.5078(2) 0.327(17) Uani 1 1 d . . . . .
H14 H 0.1258 0.3342 0.5065 0.392 Uiso 1 1 calc R U . . .
C15 C 0.2893(16) 0.5280(9) 0.4959(2) 0.258(14) Uani 1 1 d . . . . .
C16 C 0.3981(4) 0.7993(5) 0.46170(10) 0.088(3) Uani 1 1 d . . . . .
C17 C 0.4315(5) 0.8606(5) 0.45471(11) 0.111(4) Uani 1 1 d . . . . .
C18 C 0.4578(5) 0.8574(4) 0.44407(10) 0.120(4) Uani 1 1 d . . . . .
H18 H 0.4542 0.8192 0.4412 0.144 Uiso 1 1 calc R U . . .
C19 C 0.4909(7) 0.9157(6) 0.43760(11) 0.137(4) Uani 1 1 d . . . . .
C20 C 0.4930(7) 0.9703(6) 0.44147(11) 0.132(5) Uani 1 1 d . . . . .
C21 C 0.4655(8) 0.9686(6) 0.45156(13) 0.154(5) Uani 1 1 d . . . . .
C22 C 0.4318(6) 0.9118(6) 0.45855(11) 0.134(4) Uani 1 1 d . . . . .
H22 H 0.4107 0.9113 0.4656 0.161 Uiso 1 1 calc R U . . .
C24 C 0.5236(6) 1.0267(6) 0.43478(13) 0.135(4) Uani 1 1 d . . . . .
C25 C 0.5253(7) 1.0251(6) 0.42209(13) 0.147(5) Uani 1 1 d . . . . .
C26 C 0.5514(6) 1.0788(5) 0.41588(11) 0.137(5) Uani 1 1 d . . . . .
H26 H 0.5497 1.0767 0.4075 0.164 Uiso 1 1 calc R U . . .
C27 C 0.5818(6) 1.1391(5) 0.42148(12) 0.140(5) Uani 1 1 d . . . . .
C28 C 0.5858(7) 1.1398(6) 0.43362(12) 0.162(6) Uani 1 1 d . . . . .
H28 H 0.6107 1.1790 0.4375 0.194 Uiso 1 1 calc R U . . .
C29 C 0.5559(8) 1.0871(6) 0.44011(12) 0.155(6) Uani 1 1 d . . . . .
C30 C 0.6110(6) 1.1965(5) 0.41291(14) 0.148(5) Uani 1 1 d . . . . .
N3A N 0.5152(7) 0.9093(6) 0.42631(13) 0.090(4) Uani 0.547(5) 1 d . . P A 1
H3A H 0.5453 0.8999 0.4270 0.108 Uiso 0.547(5) 1 calc R U P A 1
N4A N 0.4910(7) 0.9692(7) 0.41435(12) 0.119(6) Uani 0.547(5) 1 d . . P A 1
H4A H 0.4625 0.9688 0.4095 0.143 Uiso 0.547(5) 1 calc R U P A 1
C23A C 0.5002(8) 0.9153(9) 0.4140(4) 0.156(13) Uani 0.547(5) 1 d . . P A 1
N3B N 0.4618(10) 1.0173(8) 0.45712(17) 0.128(7) Uani 0.453(5) 1 d . . P A 2
H3B H 0.4237 1.0121 0.4578 0.154 Uiso 0.453(5) 1 calc R U P A 2
N4B N 0.5583(10) 1.0954(8) 0.4521(3) 0.133(8) Uani 0.453(5) 1 d . . P A 2
H4B H 0.5976 1.1183 0.4545 0.159 Uiso 0.453(5) 1 calc R U P A 2
C23B C 0.5142(12) 1.0773(12) 0.4621(3) 0.124(9) Uani 0.453(5) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O12 Zn1 O12 107.4(3) 35_455 34_435
O12 Zn1 O12 107.4(3) 35_455 36_655
O12 Zn1 O12 107.4(3) 34_435 36_655
O12 Zn1 O1 111.5(2) 35_455 .
O12 Zn1 O1 111.5(2) 34_435 .
O12 Zn1 O1 111.5(2) 36_655 .
O11 Zn2 O4 108.0(5) 35_455 .
O11 Zn2 O3 102.5(4) 35_455 2
O4 Zn2 O3 111.6(5) . 2
O11 Zn2 O1 110.5(4) 35_455 .
O4 Zn2 O1 109.8(3) . .
O3 Zn2 O1 114.1(3) 2 .
O11 Zn2 Zn2 127.7(3) 35_455 3
O4 Zn2 Zn2 74.5(3) . 3
O3 Zn2 Zn2 125.7(3) 2 3
O1 Zn2 Zn2 35.56(13) . 3
O11 Zn2 Zn2 120.8(3) 35_455 2
O4 Zn2 Zn2 126.9(3) . 2
O3 Zn2 Zn2 78.5(3) 2 2
O1 Zn2 Zn2 35.56(13) . 2
Zn2 Zn2 Zn2 59.999(1) 3 2
O7 Zn3 O6 118.6(8) . 3_565
O7 Zn3 O2 116.1(5) . .
O6 Zn3 O2 111.7(5) 3_565 .
O7 Zn3 O9 100.0(4) . 2_665
O6 Zn3 O9 101.9(5) 3_565 2_665
O2 Zn3 O9 105.6(3) . 2_665
O7 Zn3 Zn4 121.7(5) . .
O6 Zn3 Zn4 119.6(5) 3_565 .
O2 Zn3 Zn4 34.2(2) . .
O9 Zn3 Zn4 71.4(2) 2_665 .
O7 Zn3 Zn3 134.1(3) . 3_565
O6 Zn3 Zn3 76.4(5) 3_565 3_565
O2 Zn3 Zn3 35.76(13) . 3_565
O9 Zn3 Zn3 120.1(2) 2_665 3_565
Zn4 Zn3 Zn3 59.93(2) . 3_565
O7 Zn3 Zn3 81.1(5) . 2_665
O6 Zn3 Zn3 129.2(4) 3_565 2_665
O2 Zn3 Zn3 35.76(13) . 2_665
O9 Zn3 Zn3 121.3(2) 2_665 2_665
Zn4 Zn3 Zn3 59.93(2) . 2_665
Zn3 Zn3 Zn3 60.001(1) 3_565 2_665
O2 Zn4 O8 112.47(18) . 2_665
O2 Zn4 O8 112.47(18) . 3_565
O8 Zn4 O8 106.3(2) 2_665 3_565
O2 Zn4 O8 112.48(19) . .
O8 Zn4 O8 106.3(2) 2_665 .
O8 Zn4 O8 106.3(2) 3_565 .
O2 Zn4 Zn3 35.35(3) . .
O8 Zn4 Zn3 79.22(18) 2_665 .
O8 Zn4 Zn3 113.23(18) 3_565 .
O8 Zn4 Zn3 136.71(19) . .
O2 Zn4 Zn3 35.35(3) . 3_565
O8 Zn4 Zn3 113.23(18) 2_665 3_565
O8 Zn4 Zn3 136.70(19) 3_565 3_565
O8 Zn4 Zn3 79.23(18) . 3_565
Zn3 Zn4 Zn3 60.14(5) . 3_565
O2 Zn4 Zn3 35.35(3) . 2_665
O8 Zn4 Zn3 136.70(19) 2_665 2_665
O8 Zn4 Zn3 79.22(18) 3_565 2_665
O8 Zn4 Zn3 113.24(18) . 2_665
Zn3 Zn4 Zn3 60.14(5) . 2_665
Zn3 Zn4 Zn3 60.14(5) 3_565 2_665
Zn2 O1 Zn2 108.9(3) 2 3
Zn2 O1 Zn2 108.9(3) 2 .
Zn2 O1 Zn2 108.9(3) 3 .
Zn2 O1 Zn1 110.1(2) 2 .
Zn2 O1 Zn1 110.1(2) 3 .
Zn2 O1 Zn1 110.1(2) . .
Zn4 O2 Zn3 110.4(2) . .
Zn4 O2 Zn3 110.5(2) . 3_565
Zn3 O2 Zn3 108.5(3) . 3_565
Zn4 O2 Zn3 110.5(2) . 2_665
Zn3 O2 Zn3 108.5(3) . 2_665
Zn3 O2 Zn3 108.5(3) 3_565 2_665
C1 O3 Zn2 127.7(9) . 3
C1 O4 Zn2 130.9(9) . .
C15 O6 Zn3 130.9(17) . 2_665
C15 O7 Zn3 121.1(11) . .
C16 O8 Zn4 123.5(6) . .
C16 O9 Zn3 131.9(6) . 3_565
C30 O11 Zn2 133.2(8) . 29_565
C30 O12 Zn1 126.7(8) . 28_565
C4 N1 C8 128.4(16) . .
C4 N1 H1 115.8 . .
C8 N1 H1 115.8 . .
C8 N2 C10 134.7(19) . .
C8 N2 H2 112.7 . .
C10 N2 H2 112.7 . .
O3 C1 O4 125.1(12) . .
O3 C1 C2 121.6(16) . .
O4 C1 C2 112.3(16) . .
C3 C2 C7 124.7(14) . .
C3 C2 C1 117.4(16) . .
C7 C2 C1 117.8(17) . .
C2 C3 C4 116.2(14) . .
C2 C3 H3C 121.9 . .
C4 C3 H3C 121.9 . .
C3 C4 C5 122.6(14) . .
C3 C4 N1 116.5(13) . .
C5 C4 N1 120.7(12) . .
C6 C5 C9 117.5(17) . .
C6 C5 C4 116.6(14) . .
C9 C5 C4 125.7(16) . .
C5 C6 C7 127.5(18) . .
C5 C6 H6 116.2 . .
C7 C6 H6 116.2 . .
C6 C7 C2 112.3(17) . .
C6 C7 H7 123.8 . .
C2 C7 H7 123.8 . .
O5 C8 N2 127(2) . .
O5 C8 N1 120(2) . .
N2 C8 N1 110(2) . .
C5 C9 C10 121.8(16) . .
C5 C9 C14 120.9(17) . .
C10 C9 C14 116.0(14) . .
C11 C10 C9 122.1(16) . .
C11 C10 N2 115.8(16) . .
C9 C10 N2 121.8(13) . .
C10 C11 C12 115.8(16) . .
C10 C11 H11 122.1 . .
C12 C11 H11 122.1 . .
C13 C12 C11 121.7(13) . .
C13 C12 C15 127.5(19) . .
C11 C12 C15 110.7(19) . .
C14 C13 C12 122.5(16) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C9 119.6(17) . .
C13 C14 H14 120.2 . .
C9 C14 H14 120.2 . .
O6 C15 O7 130.2(16) . .
O6 C15 C12 127(3) . .
O7 C15 C12 103(2) . .
O8 C16 O9 126.1(9) . .
O8 C16 C17 119.3(10) . .
O9 C16 C17 114.6(10) . .
C22 C17 C18 123.8(10) . .
C22 C17 C16 120.6(11) . .
C18 C17 C16 115.6(9) . .
C17 C18 C19 115.6(10) . .
C17 C18 H18 122.2 . .
C19 C18 H18 122.2 . .
C20 C19 C18 121.8(11) . .
C20 C19 N3A 124.3(11) . .
C18 C19 N3A 113.5(11) . .
C21 C20 C19 118.2(11) . .
C21 C20 C24 120.4(12) . .
C19 C20 C24 121.4(11) . .
C20 C21 N3B 128.1(14) . .
C20 C21 C22 122.9(11) . .
N3B C21 C22 109.1(14) . .
C17 C22 C21 117.5(11) . .
C17 C22 H22 121.3 . .
C21 C22 H22 121.3 . .
C29 C24 C20 122.5(13) . .
C29 C24 C25 116.4(11) . .
C20 C24 C25 121.0(12) . .
C26 C25 C24 120.3(11) . .
C26 C25 N4A 111.6(13) . .
C24 C25 N4A 127.2(12) . .
C25 C26 C27 121.9(12) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C28 C27 C26 117.0(11) . .
C28 C27 C30 127.8(12) . .
C26 C27 C30 115.1(12) . .
C29 C28 C27 122.2(12) . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C28 C29 N4B 115.8(14) . .
C28 C29 C24 121.6(13) . .
N4B C29 C24 122.6(13) . .
O11 C30 O12 127.6(11) . .
O11 C30 C27 122.7(11) . .
O12 C30 C27 109.4(12) . .
C19 N3A C23A 133.7(18) . .
C19 N3A H3A 113.1 . .
C23A N3A H3A 113.1 . .
C23A N4A C25 125.8(19) . .
C23A N4A H4A 117.1 . .
C25 N4A H4A 117.1 . .
O10A C23A N4A 127(3) . .
O10A C23A N3A 129.4(19) . .
N4A C23A N3A 103(3) . .
C21 N3B C23B 128(2) . .
C21 N3B H3B 115.8 . .
C23B N3B H3B 115.8 . .
C29 N4B C23B 138(2) . .
C29 N4B H4B 110.8 . .
C23B N4B H4B 110.8 . .
O10B C23B N4B 134(3) . .
O10B C23B N3B 127(2) . .
N4B C23B N3B 98(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.909(7) 35_455
Zn1 O12 1.909(7) 34_435
Zn1 O12 1.909(7) 36_655
Zn1 O1 1.943(9) .
Zn2 O11 1.874(8) 35_455
Zn2 O4 1.874(10) .
Zn2 O3 1.913(8) 2
Zn2 O1 1.933(3) .
Zn2 Zn2 3.144(2) 3
Zn2 Zn2 3.144(2) 2
Zn3 O7 1.806(9) .
Zn3 O6 1.877(10) 3_565
Zn3 O2 1.942(3) .
Zn3 O9 1.961(7) 2_665
Zn3 Zn4 3.1457(19) .
Zn3 Zn3 3.152(2) 3_565
Zn3 Zn3 3.152(2) 2_665
Zn4 O2 1.887(9) .
Zn4 O8 1.930(6) 2_665
Zn4 O8 1.930(6) 3_565
Zn4 O8 1.930(6) .
Zn4 Zn3 3.1458(19) 3_565
Zn4 Zn3 3.1458(19) 2_665
O1 Zn2 1.933(3) 2
O1 Zn2 1.933(3) 3
O2 Zn3 1.942(3) 3_565
O2 Zn3 1.942(3) 2_665
O3 C1 1.224(16) .
O3 Zn2 1.913(8) 3
O4 C1 1.343(18) .
O5 C8 1.13(3) .
O6 C15 1.16(3) .
O6 Zn3 1.877(10) 2_665
O7 C15 1.52(3) .
O8 C16 1.249(11) .
O9 C16 1.270(11) .
O9 Zn3 1.961(7) 3_565
O10A C23A 1.12(4) .
O10B C23B 1.15(3) .
O11 C30 1.191(14) .
O11 Zn2 1.875(8) 29_565
O12 C30 1.340(14) .
O12 Zn1 1.909(7) 28_565
N1 C4 1.431(16) .
N1 C8 1.47(2) .
N1 H1 0.8800 .
N2 C8 1.26(2) .
N2 C10 1.472(19) .
N2 H2 0.8800 .
C1 C2 1.480(18) .
C2 C3 1.376(19) .
C2 C7 1.44(3) .
C3 C4 1.418(15) .
C3 H3C 0.9500 .
C4 C5 1.42(2) .
C5 C6 1.31(2) .
C5 C9 1.421(18) .
C6 C7 1.43(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C9 C10 1.45(2) .
C9 C14 1.49(2) .
C10 C11 1.385(17) .
C11 C12 1.44(2) .
C11 H11 0.9500 .
C12 C13 1.41(2) .
C12 C15 1.53(2) .
C13 C14 1.281(19) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C16 C17 1.522(13) .
C17 C22 1.322(14) .
C17 C18 1.384(14) .
C18 C19 1.438(14) .
C18 H18 0.9500 .
C19 C20 1.381(15) .
C19 N3A 1.447(16) .
C20 C21 1.314(15) .
C20 C24 1.416(16) .
C21 N3B 1.390(19) .
C21 C22 1.443(16) .
C22 H22 0.9500 .
C24 C29 1.414(17) .
C24 C25 1.435(17) .
C25 C26 1.337(15) .
C25 N4A 1.481(18) .
C26 C27 1.425(16) .
C26 H26 0.9500 .
C27 C28 1.374(15) .
C27 C30 1.555(16) .
C28 C29 1.339(15) .
C28 H28 0.9500 .
C29 N4B 1.36(2) .
N3A C23A 1.47(3) .
N3A H3A 0.8800 .
N4A C23A 1.45(3) .
N4A H4A 0.8800 .
N3B C23B 1.49(3) .
N3B H3B 0.8800 .
N4B C23B 1.47(3) .
N4B H4B 0.8800 .
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
N2 H2 O10B 0.88 2.06 2.89(2) 155.6 21_656
N3A H3A O10A 0.88 1.89 2.60(2) 135.7 12_455
N3B H3B O5 0.88 2.45 3.09(3) 129.1 20_566
