#------------------------------------------------------------------------------
#$Date: 2017-11-29 08:18:05 +0200 (Wed, 29 Nov 2017) $
#$Revision: 203755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/96/7229627.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_7229627
loop_
_publ_author_name
'Wu, Wei-Ping'
'Wu, Jian'
'Liu, Jian-Qiang'
'Trivedi, Manoj'
'Kumar, Abhinav'
_publ_section_title
;
 Fabrication of a new metal--organic framework for sensitive sensing of
 nitroaromatics and efficient dye adsorption
;
_journal_issue                   86
_journal_name_full               'RSC Advances'
_journal_page_first              54522
_journal_paper_doi               10.1039/C7RA11221A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C62 H62 Cd4 N6 O22'
_chemical_formula_weight         1692.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0179(19)
_cell_length_b                   27.727(4)
_cell_length_c                   14.0053(19)
_cell_measurement_temperature    296(2)
_cell_volume                     5443.5(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.595
_diffrn_reflns_theta_min         0.734
_exptl_absorpt_coefficient_mu    0.819
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_F_000             1688
_refine_diff_density_max         2.778
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         17117
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0786
_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)+(0.1238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                11088
_reflns_number_total             17117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra11221a2.cif
_cod_data_source_block           P21212
_cod_original_cell_volume        5443.6(13)
_cod_database_code               7229627
_shelx_shelxl_version_number     2016/6
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -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
C1 C 0.3891(9) 0.2091(5) 0.1118(10) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.4474(10) 0.1819(5) 0.0464(9) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.5056(11) 0.2050(5) -0.0188(10) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.506168 0.238476 -0.020769 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5649(11) 0.1785(5) -0.0831(10) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.5618(12) 0.1296(5) -0.0804(10) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.600058 0.112249 -0.122533 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5027(12) 0.1038(5) -0.0160(11) 0.057(3) Uani 1 1 d . U . . .
C7 C 0.4450(15) 0.1301(5) 0.0501(11) 0.065(5) Uani 1 1 d . . . . .
H7 H 0.407007 0.114145 0.094328 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6359(10) 0.2040(5) -0.1442(9) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.498(2) 0.0505(7) -0.015(2) 0.064(5) Uani 0.5 1 d G U P A -1
C10 C 0.581(2) 0.0254(8) -0.0391(18) 0.073(5) Uani 0.5 1 d G U P A -1
H10 H 0.635748 0.042110 -0.055656 0.087 Uiso 0.5 1 calc R U P A -1
C11 C 0.581(2) -0.0248(8) -0.039(2) 0.078(6) Uani 0.5 1 d G U P A -1
H11 H 0.635861 -0.041560 -0.054780 0.093 Uiso 0.5 1 calc R U P A -1
C9B C 0.498(2) -0.0498(7) -0.014(3) 0.076(6) Uani 0.5 1 d G U P A -1
C10B C 0.416(2) -0.0247(8) 0.010(2) 0.083(6) Uani 0.5 1 d G U P A -1
H10B H 0.361107 -0.041438 0.027045 0.100 Uiso 0.5 1 calc R U P A -1
C11B C 0.416(2) 0.0254(8) 0.0099(19) 0.076(6) Uani 0.5 1 d G U P A -1
H11B H 0.360993 0.042233 0.026169 0.092 Uiso 0.5 1 calc R U P A -1
C12 C 0.4499(11) 0.2819(5) 0.3661(10) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.5094(10) 0.3155(5) 0.4227(10) 0.048(3) Uani 1 1 d . . . . .
C14 C 0.5831(10) 0.2991(5) 0.4775(11) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.597812 0.266435 0.478539 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6386(10) 0.3329(5) 0.5341(11) 0.056(3) Uani 1 1 d . . . . .
C16 C 0.6208(10) 0.3814(5) 0.5236(12) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.659841 0.403822 0.553857 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5447(12) 0.3970(5) 0.4682(13) 0.063(4) Uani 1 1 d . U . . .
C18 C 0.4901(10) 0.3651(5) 0.4158(13) 0.058(4) Uani 1 1 d . . . . .
H18 H 0.441322 0.376248 0.376522 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7186(12) 0.3155(5) 0.5952(11) 0.057(3) Uani 1 1 d . . . . .
C20 C 0.4839(17) 0.4723(9) 0.3895(13) 0.072(5) Uani 0.5 1 d G U P B -1
H20 H 0.470946 0.453470 0.336085 0.086 Uiso 0.5 1 calc R U P B -1
C21 C 0.5256(17) 0.4515(6) 0.4697(17) 0.066(5) Uani 0.5 1 d G U P B -1
C22 C 0.5450(18) 0.4797(9) 0.5495(13) 0.077(6) Uani 0.5 1 d G U P B -1
H22 H 0.572931 0.465780 0.603120 0.092 Uiso 0.5 1 calc R U P B -1
C20B C 0.5227(18) 0.5285(8) 0.5492(13) 0.075(6) Uani 0.5 1 d G U P B -1
H20B H 0.535709 0.547308 0.602631 0.090 Uiso 0.5 1 calc R U P B -1
C21B C 0.4810(16) 0.5492(7) 0.4691(18) 0.068(6) Uani 0.5 1 d G U P B -1
C22B C 0.4616(16) 0.5211(9) 0.3892(13) 0.074(6) Uani 0.5 1 d G U P B -1
H22B H 0.433724 0.534999 0.335596 0.089 Uiso 0.5 1 calc R U P B -1
O9 O 0.5052(11) 0.1342(5) 0.4539(11) 0.092(3) Uani 0.74(3) 1 d D U P C 1
C23 C 0.5884(17) 0.1368(9) 0.4742(19) 0.089(4) Uani 0.74(3) 1 d D U P C 1
H23 H 0.627519 0.152032 0.429906 0.107 Uiso 0.74(3) 1 calc R U P C 1
N1 N 0.6301(15) 0.1206(9) 0.5514(17) 0.090(5) Uani 0.74(3) 1 d D U P C 1
C24 C 0.584(2) 0.0926(12) 0.626(2) 0.099(7) Uani 0.74(3) 1 d D U P C 1
H24A H 0.629648 0.085151 0.674792 0.148 Uiso 0.74(3) 1 calc R U P C 1
H24B H 0.532640 0.110994 0.652790 0.148 Uiso 0.74(3) 1 calc R U P C 1
H24C H 0.559521 0.063278 0.599112 0.148 Uiso 0.74(3) 1 calc R U P C 1
C25 C 0.728(2) 0.1268(13) 0.575(3) 0.110(8) Uani 0.74(3) 1 d D U P C 1
H25A H 0.741054 0.111642 0.635440 0.165 Uiso 0.74(3) 1 calc R U P C 1
H25B H 0.767201 0.112400 0.526618 0.165 Uiso 0.74(3) 1 calc R U P C 1
H25C H 0.742467 0.160623 0.579549 0.165 Uiso 0.74(3) 1 calc R U P C 1
O9B O 0.5052(11) 0.1342(5) 0.4539(11) 0.092(3) Uani 0.26(3) 1 d D U P C 2
C23B C 0.580(3) 0.1441(18) 0.490(4) 0.091(5) Uani 0.26(3) 1 d D U P C 2
H23B H 0.626706 0.156885 0.449969 0.109 Uiso 0.26(3) 1 calc R U P C 2
N1B N 0.603(4) 0.139(2) 0.579(4) 0.094(5) Uani 0.26(3) 1 d D U P C 2
C24B C 0.542(5) 0.117(3) 0.648(5) 0.094(9) Uani 0.26(3) 1 d D U P C 2
H24D H 0.572534 0.117024 0.709579 0.142 Uiso 0.26(3) 1 calc R U P C 2
H24E H 0.483550 0.135534 0.652537 0.142 Uiso 0.26(3) 1 calc R U P C 2
H24F H 0.527246 0.084802 0.629546 0.142 Uiso 0.26(3) 1 calc R U P C 2
C25B C 0.695(4) 0.150(3) 0.617(5) 0.090(9) Uani 0.26(3) 1 d D U P C 2
H25D H 0.696503 0.143599 0.683913 0.135 Uiso 0.26(3) 1 calc R U P C 2
H25E H 0.742640 0.130920 0.585087 0.135 Uiso 0.26(3) 1 calc R U P C 2
H25F H 0.708675 0.183739 0.606031 0.135 Uiso 0.26(3) 1 calc R U P C 2
O10 O 0.4062(12) 0.0825(4) 0.2815(11) 0.094(3) Uani 0.5 1 d D U P C -1
C26 C 0.399(3) 0.0534(10) 0.342(3) 0.103(5) Uani 0.5 1 d D U P C -1
H26 H 0.408058 0.070080 0.398991 0.124 Uiso 0.5 1 calc R U P C -1
N2 N 0.383(3) 0.0100(9) 0.366(2) 0.114(5) Uani 0.5 1 d D U P C -1
C27 C 0.374(5) -0.0316(14) 0.306(3) 0.121(8) Uani 0.5 1 d D U P C -1
H27A H 0.362670 -0.059611 0.345155 0.182 Uiso 0.5 1 calc R U P C -1
H27B H 0.320889 -0.027113 0.263663 0.182 Uiso 0.5 1 calc R U P C -1
H27C H 0.431146 -0.036017 0.269988 0.182 Uiso 0.5 1 calc R U P C -1
C28 C 0.405(5) -0.0049(17) 0.461(3) 0.131(11) Uani 0.5 1 d D U P C -1
H28A H 0.389780 -0.038489 0.468570 0.196 Uiso 0.5 1 calc R U P C -1
H28B H 0.471702 -0.000086 0.473611 0.196 Uiso 0.5 1 calc R U P C -1
H28C H 0.368098 0.013708 0.505710 0.196 Uiso 0.5 1 calc R U P C -1
O10B O 0.4062(12) 0.0825(4) 0.2815(11) 0.094(3) Uani 0.5 1 d D U P C -2
C26B C 0.373(3) 0.0515(9) 0.332(3) 0.101(5) Uani 0.5 1 d D U P C -2
H26B H 0.359850 0.060503 0.394643 0.122 Uiso 0.5 1 calc R U P C -2
N2B N 0.353(3) 0.0074(9) 0.310(2) 0.101(5) Uani 0.5 1 d D U P C -2
C27B C 0.371(4) -0.0111(14) 0.217(3) 0.114(10) Uani 0.5 1 d D U P C -2
H27D H 0.351149 -0.044310 0.214351 0.172 Uiso 0.5 1 calc R U P C -2
H27E H 0.335360 0.007171 0.170855 0.172 Uiso 0.5 1 calc R U P C -2
H27F H 0.437589 -0.008877 0.203262 0.172 Uiso 0.5 1 calc R U P C -2
C28B C 0.332(4) -0.0272(14) 0.383(3) 0.117(8) Uani 0.5 1 d D U P C -2
H28D H 0.318554 -0.057866 0.353693 0.175 Uiso 0.5 1 calc R U P C -2
H28E H 0.385445 -0.030129 0.424626 0.175 Uiso 0.5 1 calc R U P C -2
H28F H 0.276995 -0.016713 0.418199 0.175 Uiso 0.5 1 calc R U P C -2
O11 O 0.5735(8) 0.1613(7) 0.2448(12) 0.103(4) Uani 1 1 d D U . . .
C29 C 0.6172(17) 0.1959(10) 0.216(2) 0.129(6) Uani 1 1 d D U . . .
H29 H 0.598677 0.225472 0.241585 0.155 Uiso 1 1 calc R U . . .
N3 N 0.6860(16) 0.1973(10) 0.1554(19) 0.145(6) Uani 1 1 d D U . . .
C30 C 0.718(3) 0.1500(13) 0.121(3) 0.167(11) Uani 1 1 d D U . . .
H30A H 0.769436 0.154320 0.076196 0.250 Uiso 1 1 calc R U . . .
H30B H 0.740260 0.131062 0.173953 0.250 Uiso 1 1 calc R U . . .
H30C H 0.666226 0.133734 0.090225 0.250 Uiso 1 1 calc R U . . .
C31 C 0.723(3) 0.2396(13) 0.112(3) 0.182(11) Uani 1 1 d D U . . .
H31A H 0.774369 0.231047 0.069767 0.273 Uiso 1 1 calc R U . . .
H31B H 0.673992 0.255688 0.077237 0.273 Uiso 1 1 calc R U . . .
H31C H 0.747449 0.260824 0.161025 0.273 Uiso 1 1 calc R U . . .
Cd1 Cd 0.27725(6) 0.25657(3) 0.24279(7) 0.0446(2) Uani 1 1 d . . . . .
Cd2 Cd 0.43070(7) 0.16204(4) 0.32315(8) 0.0513(2) Uani 1 1 d . . . . .
O1 O 0.3560(7) 0.1877(3) 0.1849(7) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.3705(9) 0.2534(4) 0.0947(8) 0.069(3) Uani 1 1 d . . . . .
O3 O 0.6410(8) 0.2484(4) -0.1440(9) 0.067(3) Uani 1 1 d . . . . .
O4 O 0.6881(8) 0.1791(4) -0.1937(9) 0.066(3) Uani 1 1 d . . . . .
O5 O 0.3862(7) 0.3000(4) 0.3158(10) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.4679(10) 0.2368(4) 0.3732(10) 0.073(3) Uani 1 1 d . . . . .
O7 O 0.7091(9) 0.2734(4) 0.6281(8) 0.065(3) Uani 1 1 d . . . . .
O8 O 0.7874(9) 0.3429(5) 0.6095(10) 0.075(3) 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'
Cd Cd -0.8075 1.2024 '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'
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
O1 C1 O2 121.7(12) . .
O1 C1 C2 118.3(11) . .
O2 C1 C2 120.0(12) . .
O1 C1 Cd1 58.5(6) . .
O2 C1 Cd1 63.1(7) . .
C2 C1 Cd1 176.8(9) . .
C3 C2 C7 120.0(13) . .
C3 C2 C1 120.8(12) . .
C7 C2 C1 119.2(12) . .
C2 C3 C4 121.5(12) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 118.4(12) . .
C5 C4 C8 120.7(14) . .
C3 C4 C8 120.5(11) . .
C4 C5 C6 122.6(14) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C7 119.0(12) . .
C5 C6 C9 122.3(17) . .
C7 C6 C9 118.6(16) . .
C6 C7 C2 118.3(13) . .
C6 C7 H7 120.9 . .
C2 C7 H7 120.9 . .
O4 C8 O3 122.1(12) . .
O4 C8 C4 117.2(12) . .
O3 C8 C4 120.7(12) . .
O4 C8 Cd1 59.3(7) . 4
O3 C8 Cd1 63.1(7) . 4
C4 C8 Cd1 173.5(11) . 4
C10 C9 C11B 120.0 . .
C10 C9 C6 117.6(15) . .
C11B C9 C6 122.4(15) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C9B 120.0 . .
C10 C11 H11 120.0 . .
C9B C11 H11 120.0 . .
C10B C9B C11 120.0 . .
C9B C10B C11B 120.0 . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
C10B C11B C9 120.0 . .
C10B C11B H11B 120.0 . .
C9 C11B H11B 120.0 . .
O5 C12 O6 125.5(13) . .
O5 C12 C13 117.0(12) . .
O6 C12 C13 117.5(13) . .
C14 C13 C18 120.7(13) . .
C14 C13 C12 121.2(12) . .
C18 C13 C12 118.0(13) . .
C13 C14 C15 119.8(11) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 118.4(13) . .
C16 C15 C19 120.9(12) . .
C14 C15 C19 120.5(13) . .
C15 C16 C17 120.2(13) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 121.6(13) . .
C18 C17 C21 122.7(15) . .
C16 C17 C21 115.7(15) . .
C17 C18 C13 118.9(14) . .
C17 C18 H18 120.6 . .
C13 C18 H18 120.6 . .
O8 C19 O7 126.0(14) . .
O8 C19 C15 118.6(13) . .
O7 C19 C15 115.4(14) . .
C21 C20 C22B 120.0 . .
C21 C20 H20 120.0 . .
C22B C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 C17 121.9(17) . .
C20 C21 C17 118.0(17) . .
C21 C22 C20B 120.0 . .
C21 C22 H22 120.0 . .
C20B C22 H22 120.0 . .
C22 C20B C21B 120.0 . .
C22 C20B H20B 120.0 . .
C21B C20B H20B 120.0 . .
C20B C21B C22B 120.0 . .
C21B C22B C20 120.0 . .
C21B C22B H22B 120.0 . .
C20 C22B H22B 120.0 . .
C23 O9 Cd2 128.5(18) . .
O9 C23 N1 127(3) . .
O9 C23 H23 116.3 . .
N1 C23 H23 116.3 . .
C23 N1 C25 126(2) . .
C23 N1 C24 125(2) . .
C25 N1 C24 109(2) . .
N1 C24 H24A 109.5 . .
N1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23B O9B Cd2 132(3) . .
O9B C23B N1B 127(4) . .
O9B C23B H23B 116.6 . .
N1B C23B H23B 116.6 . .
C23B N1B C25B 124(3) . .
C23B N1B C24B 123(3) . .
C25B N1B C24B 113(3) . .
N1B C24B H24D 109.5 . .
N1B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
N1B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
N1B C25B H25D 109.5 . .
N1B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
N1B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C26 O10 Cd2 119(2) . .
O10 C26 N2 149(4) . .
O10 C26 H26 105.4 . .
N2 C26 H26 105.4 . .
C26 N2 C28 119(3) . .
C26 N2 C27 128(3) . .
C28 N2 C27 109(3) . .
N2 C27 H27A 109.5 . .
N2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 C28 H28A 109.5 . .
N2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26B O10B Cd2 126(2) . .
O10B C26B N2B 128(3) . .
O10B C26B H26B 116.0 . .
N2B C26B H26B 116.0 . .
C26B N2B C27B 122(2) . .
C26B N2B C28B 120(3) . .
C27B N2B C28B 116(3) . .
N2B C27B H27D 109.5 . .
N2B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
N2B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
N2B C28B H28D 109.5 . .
N2B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
N2B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C29 O11 Cd2 126.7(16) . .
O11 C29 N3 129(3) . .
O11 C29 H29 115.7 . .
N3 C29 H29 115.7 . .
C29 N3 C31 126(3) . .
C29 N3 C30 115(2) . .
C31 N3 C30 119(2) . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O5 Cd1 O7 97.2(5) . 4_456
O5 Cd1 O4 95.3(4) . 4_455
O7 Cd1 O4 107.7(5) 4_456 4_455
O5 Cd1 O1 106.2(4) . .
O7 Cd1 O1 100.4(4) 4_456 .
O4 Cd1 O1 142.0(4) 4_455 .
O5 Cd1 O3 150.1(4) . 4_455
O7 Cd1 O3 96.2(5) 4_456 4_455
O4 Cd1 O3 55.0(4) 4_455 4_455
O1 Cd1 O3 97.5(4) . 4_455
O5 Cd1 O2 92.5(5) . .
O7 Cd1 O2 155.5(4) 4_456 .
O4 Cd1 O2 93.7(4) 4_455 .
O1 Cd1 O2 55.2(3) . .
O3 Cd1 O2 86.2(5) 4_455 .
O5 Cd1 C8 122.5(4) . 4_455
O7 Cd1 C8 105.0(4) 4_456 4_455
O4 Cd1 C8 27.4(4) 4_455 4_455
O1 Cd1 C8 120.4(4) . 4_455
O3 Cd1 C8 27.7(4) 4_455 4_455
O2 Cd1 C8 88.4(4) . 4_455
O5 Cd1 C1 100.2(4) . .
O7 Cd1 C1 127.9(4) 4_456 .
O4 Cd1 C1 119.0(5) 4_455 .
O1 Cd1 C1 27.5(4) . .
O3 Cd1 C1 92.4(4) 4_455 .
O2 Cd1 C1 27.7(4) . .
C8 Cd1 C1 106.0(4) 4_455 .
O8 Cd2 O9 93.0(6) 4_456 .
O8 Cd2 O9B 93.0(6) 4_456 .
O8 Cd2 O6 97.7(5) 4_456 .
O9 Cd2 O6 87.5(5) . .
O9B Cd2 O6 87.5(5) . .
O8 Cd2 O11 174.6(6) 4_456 .
O9 Cd2 O11 88.9(6) . .
O9B Cd2 O11 88.9(6) . .
O6 Cd2 O11 87.4(6) . .
O8 Cd2 O10 85.1(5) 4_456 .
O9 Cd2 O10 86.9(5) . .
O6 Cd2 O10 173.9(5) . .
O11 Cd2 O10 90.1(6) . .
O8 Cd2 O10B 85.1(5) 4_456 .
O9B Cd2 O10B 86.9(5) . .
O6 Cd2 O10B 173.9(5) . .
O11 Cd2 O10B 90.1(6) . .
O8 Cd2 O1 88.0(4) 4_456 .
O9 Cd2 O1 177.4(4) . .
O9B Cd2 O1 177.4(4) . .
O6 Cd2 O1 94.7(4) . .
O11 Cd2 O1 89.8(5) . .
O10 Cd2 O1 90.8(4) . .
O10B Cd2 O1 90.8(4) . .
C1 O1 Cd2 130.7(9) . .
C1 O1 Cd1 94.0(7) . .
Cd2 O1 Cd1 100.0(4) . .
C1 O2 Cd1 89.2(8) . .
C8 O3 Cd1 89.2(8) . 4
C8 O4 Cd1 93.3(8) . 4
C12 O5 Cd1 122.8(9) . .
C12 O6 Cd2 146.2(11) . .
C19 O7 Cd1 126.9(10) . 4_556
C19 O8 Cd2 137.0(10) . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.273(16) .
C1 O2 1.278(17) .
C1 C2 1.441(19) .
C1 Cd1 2.749(13) .
C2 C3 1.381(18) .
C2 C7 1.436(18) .
C3 C4 1.43(2) .
C3 H3 0.9300 .
C4 C5 1.360(19) .
C4 C8 1.490(18) .
C5 C6 1.42(2) .
C5 H5 0.9300 .
C6 C7 1.43(2) .
C6 C9 1.48(2) .
C7 H7 0.9300 .
C8 O4 1.222(17) .
C8 O3 1.233(17) .
C8 Cd1 2.651(13) 4
C9 C10 1.3900 .
C9 C11B 1.3900 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C9B 1.3900 .
C11 H11 0.9300 .
C9B C10B 1.3900 .
C10B C11B 1.3900 .
C10B H10B 0.9300 .
C11B H11B 0.9300 .
C12 O5 1.242(17) .
C12 O6 1.278(17) .
C12 C13 1.482(19) .
C13 C14 1.36(2) .
C13 C18 1.404(18) .
C14 C15 1.452(19) .
C14 H14 0.9300 .
C15 C16 1.38(2) .
C15 C19 1.49(2) .
C16 C17 1.39(2) .
C16 H16 0.9300 .
C17 C18 1.38(2) .
C17 C21 1.54(2) .
C18 H18 0.9300 .
C19 O8 1.243(19) .
C19 O7 1.263(18) .
C20 C21 1.3900 .
C20 C22B 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C22 C20B 1.3900 .
C22 H22 0.9300 .
C20B C21B 1.3900 .
C20B H20B 0.9300 .
C21B C22B 1.3900 .
C22B H22B 0.9300 .
O9 C23 1.20(2) .
O9 Cd2 2.246(14) .
C23 N1 1.31(2) .
C23 H23 0.9300 .
N1 C25 1.43(2) .
N1 C24 1.45(2) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O9B C23B 1.20(3) .
O9B Cd2 2.246(14) .
C23B N1B 1.30(3) .
C23B H23B 0.9300 .
N1B C25B 1.43(2) .
N1B C24B 1.43(2) .
C24B H24D 0.9600 .
C24B H24E 0.9600 .
C24B H24F 0.9600 .
C25B H25D 0.9600 .
C25B H25E 0.9600 .
C25B H25F 0.9600 .
O10 C26 1.17(2) .
O10 Cd2 2.308(12) .
C26 N2 1.27(2) .
C26 H26 0.9300 .
N2 C28 1.42(2) .
N2 C27 1.44(2) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O10B C26B 1.21(2) .
O10B Cd2 2.308(12) .
C26B N2B 1.29(2) .
C26B H26B 0.9300 .
N2B C27B 1.42(2) .
N2B C28B 1.43(2) .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
C28B H28D 0.9600 .
C28B H28E 0.9600 .
C28B H28F 0.9600 .
O11 C29 1.21(2) .
O11 Cd2 2.283(12) .
C29 N3 1.29(2) .
C29 H29 0.9300 .
N3 C31 1.42(2) .
N3 C30 1.47(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
Cd1 O5 2.198(10) .
Cd1 O7 2.208(10) 4_456
Cd1 O4 2.284(10) 4_455
Cd1 O1 2.351(9) .
Cd1 O3 2.363(10) 4_455
Cd1 O2 2.453(9) .
Cd2 O8 2.224(10) 4_456
Cd2 O6 2.250(10) .
Cd2 O1 2.312(11) .
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_4
O1 C1 C2 C3 -162.5(14) .
O2 C1 C2 C3 19(2) .
O1 C1 C2 C7 17(2) .
O2 C1 C2 C7 -161.8(16) .
C7 C2 C3 C4 0(2) .
C1 C2 C3 C4 179.0(14) .
C2 C3 C4 C5 1(2) .
C2 C3 C4 C8 -172.3(14) .
C3 C4 C5 C6 0(3) .
C8 C4 C5 C6 173.1(14) .
C4 C5 C6 C7 -1(3) .
C4 C5 C6 C9 179(2) .
C5 C6 C7 C2 2(3) .
C9 C6 C7 C2 -178(2) .
C3 C2 C7 C6 -1(3) .
C1 C2 C7 C6 179.4(15) .
C5 C4 C8 O4 3(2) .
C3 C4 C8 O4 176.0(14) .
C5 C4 C8 O3 -177.4(16) .
C3 C4 C8 O3 -4(2) .
C5 C6 C9 C10 32(3) .
C7 C6 C9 C10 -148.3(17) .
C5 C6 C9 C11B -148.6(18) .
C7 C6 C9 C11B 31(3) .
C11B C9 C10 C11 0.0 .
C6 C9 C10 C11 180(3) .
C9 C10 C11 C9B 0.0 .
C10 C11 C9B C10B 0.0 .
C11 C9B C10B C11B 0.0 .
C9B C10B C11B C9 0.0 .
C10 C9 C11B C10B 0.0 .
C6 C9 C11B C10B -180(3) .
O5 C12 C13 C14 -177.7(15) .
O6 C12 C13 C14 3(2) .
O5 C12 C13 C18 0(2) .
O6 C12 C13 C18 -179.8(16) .
C18 C13 C14 C15 4(2) .
C12 C13 C14 C15 -178.4(14) .
C13 C14 C15 C16 -6(2) .
C13 C14 C15 C19 179.2(15) .
C14 C15 C16 C17 7(2) .
C19 C15 C16 C17 -178.5(16) .
C15 C16 C17 C18 -6(3) .
C15 C16 C17 C21 174.2(18) .
C16 C17 C18 C13 3(3) .
C21 C17 C18 C13 -176.6(19) .
C14 C13 C18 C17 -2(3) .
C12 C13 C18 C17 179.9(15) .
C16 C15 C19 O8 -25(2) .
C14 C15 C19 O8 149.8(16) .
C16 C15 C19 O7 155.2(16) .
C14 C15 C19 O7 -30(2) .
C22B C20 C21 C22 0.0 .
C22B C20 C21 C17 177(2) .
C18 C17 C21 C22 148.6(17) .
C16 C17 C21 C22 -31(2) .
C18 C17 C21 C20 -29(3) .
C16 C17 C21 C20 151.6(15) .
C20 C21 C22 C20B 0.0 .
C17 C21 C22 C20B -177(2) .
C21 C22 C20B C21B 0.0 .
C22 C20B C21B C22B 0.0 .
C20B C21B C22B C20 0.0 .
C21 C20 C22B C21B 0.0 .
Cd2 O9 C23 N1 179.3(17) .
O9 C23 N1 C25 -176(3) .
O9 C23 N1 C24 5(4) .
Cd2 O9B C23B N1B 155(3) .
O9B C23B N1B C25B 178(4) .
O9B C23B N1B C24B 4(5) .
Cd2 O10 C26 N2 177(5) .
O10 C26 N2 C28 166(6) .
O10 C26 N2 C27 7(7) .
Cd2 O10B C26B N2B 176(3) .
O10B C26B N2B C27B 1(5) .
O10B C26B N2B C28B 167(4) .
Cd2 O11 C29 N3 -164(3) .
O11 C29 N3 C31 168(3) .
O11 C29 N3 C30 -4(6) .
O2 C1 O1 Cd2 -108.2(15) .
C2 C1 O1 Cd2 73.1(16) .
Cd1 C1 O1 Cd2 -106.8(10) .
O2 C1 O1 Cd1 -1.4(16) .
C2 C1 O1 Cd1 179.9(11) .
O1 C1 O2 Cd1 1.3(15) .
C2 C1 O2 Cd1 -180.0(12) .
O4 C8 O3 Cd1 -6.1(16) 4
C4 C8 O3 Cd1 173.9(12) 4
O3 C8 O4 Cd1 6.3(16) 4
C4 C8 O4 Cd1 -173.7(11) 4
O6 C12 O5 Cd1 9(2) .
C13 C12 O5 Cd1 -171.0(10) .
O5 C12 O6 Cd2 3(3) .
C13 C12 O6 Cd2 -177.6(15) .
O8 C19 O7 Cd1 24(2) 4_556
C15 C19 O7 Cd1 -156.1(10) 4_556
O7 C19 O8 Cd2 8(3) 4_556
C15 C19 O8 Cd2 -172.1(12) 4_556
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 -0.010 -0.004 0.000 2448 1240 ' '
