#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:43:10 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237060.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_7237060
loop_
_publ_author_name
'Yi, Fei-Yan'
'Wang, Shi-Cheng'
'Gu, Minli'
'Zheng, Jia-Qi'
'Han, Lei'
_publ_section_title
;
 Highly selective luminescent sensor for CCl4 vapor and pollutional
 anions/cations based on a multi-responsive MOF
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2010
_journal_paper_doi               10.1039/C7TC05707E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C90 H96 Cd3 N10 O25'
_chemical_formula_weight         2054.97
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.067(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.403(3)
_cell_length_b                   20.8279(19)
_cell_length_c                   16.9132(17)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.35
_cell_volume                     9665.4(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27158
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS was used for absorption correction. wR2(int) was 0.0981 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.8112. The  Lambda/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         2.113
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0682
_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)+(0.1511P)²+6.4931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                6483
_reflns_number_total             9609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc05707e2.cif
_cod_data_source_block           1
_cod_original_cell_volume        9665.2(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7237060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd1 Cd 0.7500 0.7500 0.5000 0.0346(2) Uani 1 2 d S
Cd2 Cd 0.732158(18) 0.58328(2) 0.46642(3) 0.04150(19) Uani 1 1 d .
N1 N 0.7295(2) 0.4802(2) 0.4274(4) 0.0522(15) Uani 1 1 d .
N2 N 0.7405(2) 0.3747(3) 0.4365(4) 0.0541(16) Uani 1 1 d .
C1 C 0.9516(2) 0.6797(3) 1.1050(4) 0.0431(15) Uani 1 1 d .
C2 C 0.9814(3) 0.6332(4) 1.1741(5) 0.0534(18) Uani 1 1 d .
H2A H 0.9609 0.5985 1.1803 0.064 Uiso 1 1 calc R
H2B H 1.0078 0.6149 1.1599 0.064 Uiso 1 1 calc R
C3 C 0.9128(2) 0.7104(4) 1.1304(5) 0.0521(18) Uani 1 1 d .
H3A H 0.9274 0.7323 1.1843 0.062 Uiso 1 1 calc R
H3B H 0.8950 0.7418 1.0882 0.062 Uiso 1 1 calc R
C4 C 0.9287(3) 0.6418(4) 1.0231(4) 0.0499(17) Uani 1 1 d .
H4A H 0.9537 0.6196 1.0088 0.060 Uiso 1 1 calc R
H4B H 0.9060 0.6103 1.0295 0.060 Uiso 1 1 calc R
C5 C 0.9835(3) 0.7332(3) 1.0913(5) 0.0502(17) Uani 1 1 d .
H5A H 0.9634 0.7656 1.0535 0.060 Uiso 1 1 calc R
H5B H 1.0022 0.7534 1.1448 0.060 Uiso 1 1 calc R
C6 C 0.8572(2) 0.6677(3) 1.1930(4) 0.0468(16) Uani 1 1 d .
C7 C 0.8605(3) 0.7188(4) 1.2454(5) 0.0528(18) Uani 1 1 d .
H7A H 0.8800 0.7537 1.2446 0.063 Uiso 1 1 calc R
C8 C 0.8349(3) 0.7186(3) 1.2997(5) 0.0453(16) Uani 1 1 d .
H8A H 0.8374 0.7535 1.3354 0.054 Uiso 1 1 calc R
C9 C 0.8059(2) 0.6680(3) 1.3015(4) 0.0427(15) Uani 1 1 d .
C10 C 0.8033(3) 0.6151(4) 1.2491(5) 0.060(2) Uani 1 1 d .
H10A H 0.7845 0.5797 1.2515 0.072 Uiso 1 1 calc R
C11 C 0.8280(3) 0.6147(4) 1.1950(5) 0.060(2) Uani 1 1 d .
H11A H 0.8256 0.5797 1.1596 0.072 Uiso 1 1 calc R
C12 C 0.7782(2) 0.6698(3) 1.3623(4) 0.0444(16) Uani 1 1 d .
C13 C 0.8788(3) 0.6648(3) 0.8780(4) 0.0480(16) Uani 1 1 d .
C14 C 0.8731(3) 0.6006(4) 0.8541(5) 0.068(2) Uani 1 1 d .
H14A H 0.8873 0.5685 0.8936 0.081 Uiso 1 1 calc R
C15 C 0.8468(4) 0.5852(4) 0.7726(5) 0.071(3) Uani 1 1 d .
H15A H 0.8422 0.5421 0.7575 0.086 Uiso 1 1 calc R
C16 C 0.8269(3) 0.6304(3) 0.7123(4) 0.0479(16) Uani 1 1 d .
C17 C 0.8327(3) 0.6940(4) 0.7346(5) 0.062(2) Uani 1 1 d .
H17A H 0.8195 0.7255 0.6939 0.075 Uiso 1 1 calc R
C18 C 0.8588(3) 0.7115(4) 0.8196(5) 0.060(2) Uani 1 1 d .
H18A H 0.8623 0.7545 0.8355 0.072 Uiso 1 1 calc R
C19 C 0.7962(3) 0.6119(3) 0.6230(4) 0.0466(16) Uani 1 1 d .
C20 C 1.0470(3) 0.7429(4) 1.0325(5) 0.0547(19) Uani 1 1 d .
C21 C 1.0727(3) 0.7124(4) 0.9905(6) 0.064(2) Uani 1 1 d .
H21A H 1.0670 0.6691 0.9769 0.077 Uiso 1 1 calc R
C22 C 1.1065(3) 0.7447(3) 0.9682(6) 0.058(2) Uani 1 1 d .
H22A H 1.1232 0.7239 0.9382 0.069 Uiso 1 1 calc R
C23 C 1.1162(2) 0.8093(4) 0.9903(5) 0.0504(17) Uani 1 1 d .
C24 C 1.0905(3) 0.8385(4) 1.0326(5) 0.0568(19) Uani 1 1 d .
H24A H 1.0963 0.8816 1.0472 0.068 Uiso 1 1 calc R
C25 C 1.0556(3) 0.8056(4) 1.0548(5) 0.058(2) Uani 1 1 d .
H25A H 1.0385 0.8262 1.0843 0.069 Uiso 1 1 calc R
C26 C 1.1551(3) 0.8443(4) 0.9710(5) 0.0480(16) Uani 1 1 d .
C27 C 0.7396(3) 0.4305(3) 0.4777(5) 0.0533(19) Uani 1 1 d .
H27A H 0.7455 0.4329 0.5354 0.064 Uiso 1 1 calc R
C28 C 0.7293(3) 0.3899(3) 0.3516(5) 0.0498(17) Uani 1 1 d .
C29 C 0.7233(3) 0.4570(3) 0.3469(5) 0.0458(16) Uani 1 1 d .
C30 C 0.7099(3) 0.4892(4) 0.2683(5) 0.0571(19) Uani 1 1 d .
H30A H 0.7051 0.5333 0.2638 0.068 Uiso 1 1 calc R
C31 C 0.7044(3) 0.4509(4) 0.1978(5) 0.064(2) Uani 1 1 d .
H31A H 0.6965 0.4702 0.1450 0.077 Uiso 1 1 calc R
C32 C 0.7102(3) 0.3862(4) 0.2043(5) 0.069(2) Uani 1 1 d .
H32A H 0.7047 0.3626 0.1551 0.083 Uiso 1 1 calc R
C33 C 0.7241(3) 0.3535(4) 0.2818(5) 0.059(2) Uani 1 1 d .
H33A H 0.7294 0.3094 0.2854 0.071 Uiso 1 1 calc R
C34 C 0.7461(3) 0.3112(3) 0.4704(5) 0.0502(17) Uani 1 1 d .
C35 C 0.7782(3) 0.2700(4) 0.4545(6) 0.066(2) Uani 1 1 d .
H35A H 0.7967 0.2837 0.4231 0.079 Uiso 1 1 calc R
C36 C 0.7172(3) 0.2916(4) 0.5147(6) 0.065(2) Uani 1 1 d .
H36A H 0.6949 0.3198 0.5235 0.078 Uiso 1 1 calc R
O1 O 1.0000 0.6690(4) 1.2500 0.066(2) Uani 1 2 d S
O2 O 0.88050(19) 0.6618(2) 1.1374(3) 0.0589(14) Uani 1 1 d .
O3 O 0.90354(19) 0.6871(3) 0.9575(3) 0.0566(13) Uani 1 1 d .
O4 O 1.01546(19) 0.7037(3) 1.0544(4) 0.0648(15) Uani 1 1 d .
O5 O 0.77723(18) 0.7202(2) 1.3985(3) 0.0495(12) Uani 1 1 d .
O6 O 0.7579(2) 0.6174(2) 1.3686(4) 0.0642(15) Uani 1 1 d .
O7 O 0.7868(2) 0.5555(2) 0.6037(3) 0.0616(14) Uani 1 1 d .
O8 O 0.7800(2) 0.6553(2) 0.5690(3) 0.0627(14) Uani 1 1 d .
O9 O 1.18185(17) 0.8128(2) 0.9391(3) 0.0523(12) Uani 1 1 d .
O10 O 1.16116(19) 0.9019(3) 0.9873(4) 0.0606(14) 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'
Cd Cd -0.8075 1.2024 '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
O5 Cd1 O5 180.000(1) 7_667 1_554
O5 Cd1 O8 88.53(19) 7_667 7_666
O5 Cd1 O8 91.47(19) 1_554 7_666
O5 Cd1 O8 91.47(19) 7_667 .
O5 Cd1 O8 88.53(19) 1_554 .
O8 Cd1 O8 180.000(1) 7_666 .
O5 Cd1 O9 89.59(17) 7_667 2_756
O5 Cd1 O9 90.41(17) 1_554 2_756
O8 Cd1 O9 81.5(2) 7_666 2_756
O8 Cd1 O9 98.5(2) . 2_756
O5 Cd1 O9 90.41(17) 7_667 8_465
O5 Cd1 O9 89.59(17) 1_554 8_465
O8 Cd1 O9 98.5(2) 7_666 8_465
O8 Cd1 O9 81.5(2) . 8_465
O9 Cd1 O9 180.000(1) 2_756 8_465
O6 Cd2 N1 94.3(2) 1_554 .
O6 Cd2 O10 132.0(2) 1_554 8_465
N1 Cd2 O10 103.9(2) . 8_465
O6 Cd2 O8 94.3(2) 1_554 .
N1 Cd2 O8 141.3(2) . .
O10 Cd2 O8 98.0(2) 8_465 .
O6 Cd2 O7 121.8(2) 1_554 .
N1 Cd2 O7 89.7(2) . .
O10 Cd2 O7 102.6(2) 8_465 .
O8 Cd2 O7 54.26(17) . .
O6 Cd2 O9 85.57(19) 1_554 8_465
N1 Cd2 O9 142.9(2) . 8_465
O10 Cd2 O9 53.76(18) 8_465 8_465
O8 Cd2 O9 75.37(17) . 8_465
O7 Cd2 O9 121.73(17) . 8_465
O6 Cd2 C19 111.3(2) 1_554 .
N1 Cd2 C19 115.9(2) . .
O10 Cd2 C19 100.0(2) 8_465 .
O8 Cd2 C19 27.48(19) . .
O7 Cd2 C19 26.87(18) . .
O9 Cd2 C19 98.28(18) 8_465 .
O6 Cd2 C26 111.0(2) 1_554 8_465
N1 Cd2 C26 126.4(2) . 8_465
O10 Cd2 C26 26.25(19) 8_465 8_465
O8 Cd2 C26 84.8(2) . 8_465
O7 Cd2 C26 112.5(2) . 8_465
O9 Cd2 C26 27.66(18) 8_465 8_465
C19 Cd2 C26 98.2(2) . 8_465
C27 N1 C29 106.3(6) . .
C27 N1 Cd2 126.4(5) . .
C29 N1 Cd2 126.8(5) . .
C27 N2 C28 107.2(6) . .
C27 N2 C34 127.3(7) . .
C28 N2 C34 125.2(6) . .
C3 C1 C4 110.3(5) . .
C3 C1 C5 107.7(6) . .
C4 C1 C5 109.6(6) . .
C3 C1 C2 109.7(6) . .
C4 C1 C2 108.2(6) . .
C5 C1 C2 111.5(6) . .
O1 C2 C1 106.8(6) . .
O1 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
O1 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
O2 C3 C1 108.7(6) . .
O2 C3 H3A 110.0 . .
C1 C3 H3A 110.0 . .
O2 C3 H3B 110.0 . .
C1 C3 H3B 110.0 . .
H3A C3 H3B 108.3 . .
O3 C4 C1 107.4(6) . .
O3 C4 H4A 110.2 . .
C1 C4 H4A 110.2 . .
O3 C4 H4B 110.2 . .
C1 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
O4 C5 C1 106.6(6) . .
O4 C5 H5A 110.4 . .
C1 C5 H5A 110.4 . .
O4 C5 H5B 110.4 . .
C1 C5 H5B 110.4 . .
H5A C5 H5B 108.6 . .
O2 C6 C7 125.9(6) . .
O2 C6 C11 114.3(6) . .
C7 C6 C11 119.8(6) . .
C6 C7 C8 120.1(7) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.7(6) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C8 C9 C10 119.2(6) . .
C8 C9 C12 119.1(6) . .
C10 C9 C12 121.7(6) . .
C11 C10 C9 120.7(7) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C6 119.4(7) . .
C10 C11 H11A 120.3 . .
C6 C11 H11A 120.3 . .
O5 C12 O6 127.0(6) . .
O5 C12 C9 118.3(6) . .
O6 C12 C9 114.7(6) . .
C18 C13 O3 114.3(6) . .
C18 C13 C14 120.1(7) . .
O3 C13 C14 125.6(7) . .
C15 C14 C13 119.2(7) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C14 C15 C16 122.4(7) . .
C14 C15 H15A 118.8 . .
C16 C15 H15A 118.8 . .
C15 C16 C17 119.0(7) . .
C15 C16 C19 121.2(6) . .
C17 C16 C19 119.7(7) . .
C16 C17 C18 119.9(7) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C13 C18 C17 119.3(7) . .
C13 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
O7 C19 O8 120.6(7) . .
O7 C19 C16 120.6(6) . .
O8 C19 C16 118.8(7) . .
O7 C19 Cd2 61.1(4) . .
O8 C19 Cd2 59.7(4) . .
C16 C19 Cd2 173.4(5) . .
C25 C20 C21 120.6(7) . .
C25 C20 O4 124.7(7) . .
C21 C20 O4 114.5(7) . .
C22 C21 C20 120.7(8) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 120.0(7) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 118.3(7) . .
C24 C23 C26 120.9(7) . .
C22 C23 C26 120.7(6) . .
C23 C24 C25 121.7(7) . .
C23 C24 H24A 119.2 . .
C25 C24 H24A 119.2 . .
C20 C25 C24 118.7(7) . .
C20 C25 H25A 120.6 . .
C24 C25 H25A 120.6 . .
O10 C26 O9 122.1(6) . .
O10 C26 C23 119.3(6) . .
O9 C26 C23 118.6(7) . .
O10 C26 Cd2 54.3(4) . 8_566
O9 C26 Cd2 68.4(4) . 8_566
C23 C26 Cd2 169.2(5) . 8_566
N1 C27 N2 112.7(7) . .
N1 C27 H27A 123.6 . .
N2 C27 H27A 123.6 . .
C33 C28 N2 132.8(7) . .
C33 C28 C29 122.0(7) . .
N2 C28 C29 105.2(6) . .
N1 C29 C30 130.6(6) . .
N1 C29 C28 108.6(6) . .
C30 C29 C28 120.7(7) . .
C31 C30 C29 116.2(7) . .
C31 C30 H30A 121.9 . .
C29 C30 H30A 121.9 . .
C32 C31 C30 121.8(8) . .
C32 C31 H31A 119.1 . .
C30 C31 H31A 119.1 . .
C31 C32 C33 123.0(7) . .
C31 C32 H32A 118.5 . .
C33 C32 H32A 118.5 . .
C28 C33 C32 116.3(7) . .
C28 C33 H33A 121.9 . .
C32 C33 H33A 121.9 . .
C35 C34 C36 121.6(7) . .
C35 C34 N2 119.2(7) . .
C36 C34 N2 119.2(7) . .
C34 C35 C36 119.3(7) . 7_656
C34 C35 H35A 120.4 . .
C36 C35 H35A 120.4 7_656 .
C35 C36 C34 119.1(7) 7_656 .
C35 C36 H36A 120.5 7_656 .
C34 C36 H36A 120.5 . .
C2 O1 C2 116.3(8) . 2_757
C6 O2 C3 120.9(5) . .
C13 O3 C4 118.8(6) . .
C20 O4 C5 118.0(6) . .
C12 O5 Cd1 134.8(4) . 1_556
C12 O6 Cd2 130.6(4) . 1_556
C19 O7 Cd2 92.0(4) . .
C19 O8 Cd1 165.1(5) . .
C19 O8 Cd2 92.8(4) . .
Cd1 O8 Cd2 98.9(2) . .
C26 O9 Cd1 131.9(5) . 2_756
C26 O9 Cd2 84.0(4) . 8_566
Cd1 O9 Cd2 92.64(16) 2_756 8_566
C26 O10 Cd2 99.5(4) . 8_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.227(4) 7_667
Cd1 O5 2.227(4) 1_554
Cd1 O8 2.300(5) 7_666
Cd1 O8 2.300(5) .
Cd1 O9 2.303(5) 2_756
Cd1 O9 2.303(5) 8_465
Cd2 O6 2.171(5) 1_554
Cd2 N1 2.239(5) .
Cd2 O10 2.260(5) 8_465
Cd2 O8 2.342(5) .
Cd2 O7 2.373(5) .
Cd2 O9 2.567(5) 8_465
Cd2 C19 2.708(7) .
Cd2 C26 2.746(7) 8_465
N1 C27 1.304(9) .
N1 C29 1.394(9) .
N2 C27 1.360(9) .
N2 C28 1.389(10) .
N2 C34 1.428(9) .
C1 C3 1.502(9) .
C1 C4 1.524(10) .
C1 C5 1.526(9) .
C1 C2 1.527(10) .
C2 O1 1.413(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O2 1.421(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O3 1.441(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O4 1.439(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.354(8) .
C6 C7 1.365(9) .
C6 C11 1.407(10) .
C7 C8 1.380(9) .
C7 H7A 0.9300 .
C8 C9 1.364(9) .
C8 H8A 0.9300 .
C9 C10 1.398(10) .
C9 C12 1.525(9) .
C10 C11 1.357(10) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 O5 1.222(8) .
C12 O6 1.267(8) .
C13 C18 1.360(10) .
C13 O3 1.360(8) .
C13 C14 1.390(11) .
C14 C15 1.355(12) .
C14 H14A 0.9300 .
C15 C16 1.357(10) .
C15 H15A 0.9300 .
C16 C17 1.371(11) .
C16 C19 1.503(10) .
C17 C18 1.414(11) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 O7 1.225(9) .
C19 O8 1.251(8) .
C20 C25 1.358(10) .
C20 C21 1.366(10) .
C20 O4 1.381(8) .
C21 C22 1.364(10) .
C21 H21A 0.9300 .
C22 C23 1.396(10) .
C22 H22A 0.9300 .
C23 C24 1.359(10) .
C23 C26 1.489(9) .
C24 C25 1.392(10) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 O10 1.231(8) .
C26 O9 1.282(8) .
C26 Cd2 2.746(7) 8_566
C27 H27A 0.9300 .
C28 C33 1.364(10) .
C28 C29 1.409(10) .
C29 C30 1.412(10) .
C30 C31 1.394(11) .
C30 H30A 0.9300 .
C31 C32 1.357(12) .
C31 H31A 0.9300 .
C32 C33 1.402(12) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.374(11) .
C34 C36 1.380(10) .
C35 C36 1.374(10) 7_656
C35 H35A 0.9300 .
C36 C35 1.374(10) 7_656
C36 H36A 0.9300 .
O1 C2 1.413(8) 2_757
O5 Cd1 2.227(4) 1_556
O6 Cd2 2.171(5) 1_556
O9 Cd1 2.303(5) 2_756
O9 Cd2 2.567(5) 8_566
O10 Cd2 2.260(5) 8_566
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 0.000 -0.008 -0.011 2085 972 ' '
2 0.500 -0.142 0.112 2085 972 ' '
