#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:27:32 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/30/7233027.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_7233027
loop_
_publ_author_name
'Chen, Di-Ming'
'Zhang, Xue-Jing'
_publ_section_title
;
 Stepwise and hysteretic sorption of CO2 in polycatenated metal--organic
 frameworks
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4696
_journal_paper_doi               10.1039/C9CE00760A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H42 Cd2 N6 O10'
_chemical_formula_sum            'C60 H42 Cd2 N6 O10'
_chemical_formula_weight         1231.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc14n1g9
_audit_creation_date             2015-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.864(5)
_cell_length_b                   17.137(3)
_cell_length_c                   15.838(3)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3010
_cell_measurement_theta_min      3.5890
_cell_volume                     6152(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     508
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0483
_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)+(0.0626P)²+12.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                7853
_reflns_number_total             8488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00760a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7233027--7233028.cif.'
_cod_original_cell_volume        6151(2)
_cod_database_code               7233027
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H35(0.047) H41(0.04) H51(0.041) H56(0.044) H15(0.024) H16(0.029)
 H21(0.049) H24(0.058) H27(0.05) H37(0.049) H25(0.039) H31(0.036) H4(0.054)
 H5(0.054) H6(0.056) H8(0.055) H23(0.056) H13(0.06) H32(0.045) H3(0.056)
 H14(0.057) H1A(0.056) H1B(0.057) H1D(0.037) H20(0.031) H1I(0.046) H1J(0.047)
 H1K(0.054) H1M(0.044) H1N(0.049) H34(0.042) H1O(0.047) H1P(0.05) H1S(0.04)
 H1U(0.039) H1V(0.039) H0AA(0.16) H0AB(0.16) H0AC(0.16) H1XA(0.129) H1XB(0.129)
 H1XC(0.129) H38A(0.149) H38B(0.149) H38C(0.149)
 Fixed X: H35(0.0772) H41(0.1321) H51(0.0233) H56(-0.0278) H15(0.1893)
 H16(0.1819) H21(0.0088) H24(0.1356) H27(0.0768) H37(-0.0479) H25(0.2787)
 H31(0.243) H4(0.0215) H5(0.0711) H6(0.145) H8(-0.0488) H23(0.2046) H13(0.2737)
 H32(0.0907) H3(0.3762) H14(0.3871) H1A(0.4738) H1B(0.46) H1D(0.5437)
 H20(0.5489) H1I(0.7202) H1J(0.597) H1K(0.6423) H1M(0.7167) H1N(0.5943)
 H34(0.7654) H1O(0.7741) H1P(0.649) H1S(0.3599) H1U(0.3292) H1V(0.1642) H0AA(-
 0.1247) H0AB(-0.1755) H0AC(-0.1772) H1XA(0.4213) H1XB(0.3904) H1XC(0.4289)
 H38A(0.36) H38B(0.391) H38C(0.4172)
 Fixed Y: H35(-0.2154) H41(-0.3261) H51(-0.4493) H56(-0.3346) H15(-0.4254)
 H16(-0.659) H21(-0.6248) H24(-0.7622) H27(-0.8696) H37(-0.7322) H25(-0.6514)
 H31(-0.4336) H4(-0.0055) H5(-0.0179) H6(-0.0151) H8(-0.0192) H23(-0.0469) H13(-
 0.0323) H32(0.0648) H3(-0.093) H14(0.1275) H1A(0.1321) H1B(-0.0959)
 H1D(0.1355) H20(-0.1001) H1I(-0.0679) H1J(-0.1976) H1K(0.3464) H1M(0.1065)
 H1N(0.2358) H34(0.2162) H1O(-0.1788) H1P(-0.3094) H1S(-0.6499) H1U(-0.4363)
 H1V(0.0794) H0AA(0.0342) H0AB(0.0251) H0AC(-0.0231) H1XA(-0.0249) H1XB(-
 0.0604) H1XC(0.0151) H38A(-0.1099) H38B(-0.0667) H38C(-0.0608)
 Fixed Z: H35(-0.324) H41(-0.3065) H51(-0.2478) H56(-0.2556) H15(-0.2651) H16(-
 0.2807) H21(-0.282) H24(-0.2811) H27(-0.2998) H37(-0.3022) H25(-0.2296) H31(-
 0.3364) H4(0.0647) H5(-0.176) H6(-0.0165) H8(-0.0944) H23(0.1307) H13(0.29)
 H32(0.1915) H3(0.4661) H14(0.5013) H1A(0.4947) H1B(0.4548) H1D(0.4631)
 H20(0.4825) H1I(0.4808) H1J(0.4895) H1K(0.4829) H1M(0.4666) H1N(0.4817)
 H34(0.4648) H1O(0.4903) H1P(0.4963) H1S(-0.2514) H1U(-0.344) H1V(0.3464) H0AA(-
 0.5407) H0AB(-0.5142) H0AC(-0.5996) H1XA(0.6773) H1XB(0.7328) H1XC(0.7716)
 H38A(0.6747) H38B(0.7742) H38C(0.7035)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd -0.06230(2) -0.04247(3) -0.31162(3) 0.02360(14) Uani 1 d . . . .
Cd2 Cd 0.29053(2) 0.01771(3) 0.50160(3) 0.02748(15) Uani 1 d . . . .
O12 O 0.0009(3) -0.1300(3) -0.3270(4) 0.0348(14) Uani 1 d . . . .
O22 O -0.0533(2) -0.1889(3) -0.2741(4) 0.0382(15) Uani 1 d . . . .
C26 C 0.0829(3) -0.3993(4) -0.2773(6) 0.0250(16) Uani 1 d . . . .
C28 C 0.0202(4) -0.2628(4) -0.2877(6) 0.0318(18) Uani 1 d . . . .
C35 C 0.0668(4) -0.2619(5) -0.3059(7) 0.039(2) Uani 1 d . . . .
H35 H 0.0772 -0.2154 -0.3240 0.047 Uiso 1 calc . . R .
C41 C 0.0991(4) -0.3291(4) -0.2978(7) 0.0335(18) Uani 1 d . . . .
H41 H 0.1321 -0.3261 -0.3065 0.040 Uiso 1 calc . . R .
C44 C -0.0138(4) -0.1884(5) -0.2960(6) 0.0345(19) Uani 1 d . . . .
C51 C 0.0352(4) -0.4020(5) -0.2617(6) 0.0339(18) Uani 1 d . . . .
H51 H 0.0233 -0.4493 -0.2478 0.041 Uiso 1 calc . . R .
C56 C 0.0043(3) -0.3324(5) -0.2669(6) 0.0364(18) Uani 1 d . . . .
H56 H -0.0278 -0.3346 -0.2556 0.044 Uiso 1 calc . . R .
N1 N 0.0854(3) -0.5394(3) -0.2791(5) 0.0245(16) Uani 1 d . . . .
C12 C 0.1145(4) -0.4719(4) -0.2741(6) 0.0232(17) Uani 1 d . . . .
C15 C 0.1694(4) -0.4721(4) -0.2712(6) 0.0201(17) Uani 1 d . . . .
H15 H 0.1893 -0.4254 -0.2651 0.024 Uiso 1 calc . . R .
C16 C 0.1655(3) -0.6110(4) -0.2795(6) 0.0245(16) Uani 1 d . . . .
H16 H 0.1819 -0.6590 -0.2807 0.029 Uiso 1 calc . . R .
C18 C 0.1940(3) -0.5425(4) -0.2774(6) 0.0195(16) Uani 1 d . . . .
C30 C 0.1125(3) -0.6069(4) -0.2799(6) 0.0270(17) Uani 1 d . . . .
C7 C 0.0775(4) -0.6777(4) -0.2848(6) 0.0300(17) Uani 1 d . . . .
C21 C 0.0228(4) -0.6734(5) -0.2877(7) 0.041(2) Uani 1 d . . . .
H21 H 0.0088 -0.6248 -0.2820 0.049 Uiso 1 calc . . R .
C24 C 0.0984(4) -0.7553(5) -0.2868(7) 0.048(2) Uani 1 d . . . .
H24 H 0.1356 -0.7622 -0.2811 0.058 Uiso 1 calc . . R .
C27 C 0.0630(4) -0.8200(5) -0.2974(7) 0.041(2) Uani 1 d . . . .
H27 H 0.0768 -0.8696 -0.2998 0.050 Uiso 1 calc . . R .
C2 C 0.0086(4) -0.8119(5) -0.3042(7) 0.0360(19) Uani 1 d . . . .
C37 C -0.0111(4) -0.7381(5) -0.2986(7) 0.041(2) Uani 1 d . . . .
H37 H -0.0479 -0.7322 -0.3022 0.049 Uiso 1 calc . . R .
C10 C 0.2504(4) -0.5422(4) -0.2829(7) 0.0234(18) Uani 1 d . . . .
C25 C 0.2875(3) -0.6073(4) -0.2546(6) 0.0322(17) Uani 1 d . . . .
H25 H 0.2787 -0.6514 -0.2296 0.039 Uiso 1 calc . . R .
C31 C 0.2668(3) -0.4778(4) -0.3165(6) 0.0301(18) Uani 1 d . . . .
H31 H 0.2430 -0.4336 -0.3364 0.036 Uiso 1 calc . . R .
N3 N 0.0042(4) -0.0282(4) -0.1493(6) 0.0320(18) Uani 1 d . . . .
C4 C 0.0329(4) -0.0097(6) 0.0174(7) 0.045(2) Uani 1 d . . . .
H4 H 0.0215 -0.0055 0.0647 0.054 Uiso 1 calc . . R .
C5 C 0.0611(4) -0.0198(6) -0.1269(7) 0.045(2) Uani 1 d . . . .
H5 H 0.0711 -0.0179 -0.1760 0.054 Uiso 1 calc . . R .
C19 C 0.0930(4) -0.0066(5) 0.0422(7) 0.0349(18) Uani 1 d . . . .
C6 C 0.1057(4) -0.0139(6) -0.0305(7) 0.047(2) Uani 1 d . . . .
H6 H 0.1450 -0.0151 -0.0165 0.056 Uiso 1 calc . . R .
C8 C -0.0092(4) -0.0192(6) -0.0786(6) 0.046(2) Uani 1 d . . . .
H8 H -0.0488 -0.0192 -0.0944 0.055 Uiso 1 calc . . R .
N9 N 0.2270(4) 0.0250(4) 0.3342(7) 0.0329(19) Uani 1 d A . . .
C11 C 0.1392(3) 0.0052(5) 0.1429(6) 0.0339(17) Uani 1 d . . . .
C23 C 0.1947(4) -0.0220(6) 0.1731(7) 0.047(2) Uani 1 d A . . .
H23 H 0.2046 -0.0469 0.1307 0.056 Uiso 1 calc . . R .
C13 C 0.2363(4) -0.0117(6) 0.2696(7) 0.050(2) Uani 1 d . . . .
H13 H 0.2737 -0.0323 0.2900 0.060 Uiso 1 calc A . R .
C32 C 0.1280(4) 0.0445(5) 0.2100(7) 0.038(2) Uani 1 d A . . .
H32 H 0.0907 0.0648 0.1915 0.045 Uiso 1 calc . . R .
N2 N 0.3750(3) 0.0169(4) 0.4884(6) 0.0311(16) Uani 1 d A . . .
C3 C 0.3964(4) -0.0465(5) 0.4731(8) 0.047(2) Uani 1 d . . . .
H3 H 0.3762 -0.0930 0.4661 0.056 Uiso 1 calc A . R .
C14 C 0.4029(4) 0.0809(5) 0.4939(7) 0.047(2) Uani 1 d . . . .
H14 H 0.3871 0.1275 0.5013 0.057 Uiso 1 calc A . R .
C17 C 0.4799(4) 0.0183(4) 0.4774(7) 0.0272(18) Uani 1 d . . . .
C1A C 0.4555(4) 0.0842(5) 0.4894(7) 0.047(2) Uani 1 d A . . .
H1A H 0.4738 0.1321 0.4947 0.056 Uiso 1 calc . . R .
C1B C 0.4471(4) -0.0486(5) 0.4666(8) 0.048(2) Uani 1 d A . . .
H1B H 0.4600 -0.0959 0.4548 0.057 Uiso 1 calc . . R .
N1C N 0.6434(3) 0.0188(3) 0.4732(5) 0.0247(16) Uani 1 d . . . .
C1D C 0.5621(4) 0.0877(4) 0.4682(6) 0.0306(18) Uani 1 d . . . .
H1D H 0.5437 0.1355 0.4631 0.037 Uiso 1 calc A . R .
C1E C 0.5359(4) 0.0196(4) 0.4730(7) 0.0293(18) Uani 1 d A . . .
C20 C 0.5650(4) -0.0527(5) 0.4785(6) 0.0262(17) Uani 1 d . . . .
H20 H 0.5489 -0.1001 0.4825 0.031 Uiso 1 calc A . R .
C1F C 0.6189(4) -0.0487(4) 0.4774(6) 0.0242(17) Uani 1 d A . . .
C1G C 0.6174(4) 0.0844(4) 0.4710(6) 0.0272(17) Uani 1 d A . . .
C1H C 0.6527(3) -0.1218(4) 0.4834(6) 0.0230(16) Uani 1 d . . . .
C1I C 0.7057(3) -0.1167(5) 0.4845(7) 0.0386(19) Uani 1 d A . . .
H1I H 0.7202 -0.0679 0.4808 0.046 Uiso 1 calc . . R .
C1J C 0.6328(4) -0.1933(5) 0.4892(7) 0.0389(19) Uani 1 d A . . .
H1J H 0.5970 -0.1976 0.4895 0.047 Uiso 1 calc . . R .
C1K C 0.6577(4) 0.2980(5) 0.4804(7) 0.045(2) Uani 1 d . . . .
H1K H 0.6423 0.3464 0.4829 0.054 Uiso 1 calc . . R .
C1L C 0.7118(4) 0.2919(5) 0.4785(7) 0.0362(19) Uani 1 d . . . .
C1M C 0.7012(3) 0.1548(5) 0.4692(7) 0.0365(19) Uani 1 d A . . .
H1M H 0.7167 0.1065 0.4666 0.044 Uiso 1 calc . . R .
C1N C 0.6292(4) 0.2315(5) 0.4785(7) 0.0409(19) Uani 1 d A . . .
H1N H 0.5943 0.2358 0.4817 0.049 Uiso 1 calc . . R .
C34 C 0.7312(4) 0.2205(5) 0.4701(6) 0.0354(19) Uani 1 d . . . .
H34 H 0.7654 0.2162 0.4648 0.042 Uiso 1 calc . . R .
C1O C 0.7385(3) -0.1834(5) 0.4910(7) 0.0394(19) Uani 1 d . . . .
H1O H 0.7741 -0.1788 0.4903 0.047 Uiso 1 calc A . R .
C1P C 0.6642(4) -0.2605(5) 0.4948(7) 0.042(2) Uani 1 d . . . .
H1P H 0.6490 -0.3094 0.4963 0.050 Uiso 1 calc A . R .
C1Q C 0.7188(3) -0.2540(5) 0.4983(6) 0.0306(17) Uani 1 d A . . .
C1R C 0.6483(3) 0.1573(5) 0.4721(6) 0.0303(17) Uani 1 d . . . .
C1S C 0.3374(3) -0.6047(5) -0.2645(6) 0.0335(17) Uani 1 d . . . .
H1S H 0.3599 -0.6499 -0.2514 0.040 Uiso 1 calc . . R .
C1T C 0.7537(4) -0.3277(5) 0.5100(6) 0.0350(19) Uani 1 d . . . .
C1U C 0.3189(4) -0.4799(4) -0.3203(6) 0.0329(19) Uani 1 d . . . .
H1U H 0.3292 -0.4363 -0.3440 0.039 Uiso 1 calc . . R .
O5 O 0.8004(3) -0.3249(4) 0.5027(7) 0.075(2) Uani 1 d A . . .
O6 O 0.7343(3) -0.3921(4) 0.5211(5) 0.0405(14) Uani 1 d . . . .
C1C C 0.7452(4) 0.3662(5) 0.4887(7) 0.040(2) Uani 1 d . . . .
O2 O 0.2316(3) -0.0710(4) 0.5126(5) 0.0500(17) Uani 1 d . . . .
O1 O 0.7877(3) 0.3636(3) 0.4684(5) 0.0510(19) Uani 1 d . . . .
N1V N 0.3556(3) -0.5413(3) -0.2918(5) 0.0280(16) Uani 1 d . . . .
C1V C 0.1723(3) 0.0529(5) 0.3029(6) 0.0323(18) Uani 1 d . . . .
H1V H 0.1642 0.0794 0.3464 0.039 Uiso 1 calc A . R .
O3 O -0.1227(4) -0.0584(7) -0.4769(7) 0.086(3) Uani 1 d . . . .
O4 O -0.0100(3) 0.0536(3) -0.3322(5) 0.0413(15) Uani 1 d . . . .
O7 O -0.0750(3) -0.8786(4) -0.3117(7) 0.062(2) Uani 1 d . . . .
C1W C -0.0287(4) -0.8834(5) -0.3163(7) 0.038(2) Uani 1 d . . . .
C0AA C -0.1520(6) -0.0018(10) -0.5369(9) 0.107(5) Uani 1 d . . . .
H0AA H -0.1247 0.0342 -0.5407 0.160 Uiso 1 calc . . GR .
H0AB H -0.1755 0.0251 -0.5142 0.160 Uiso 1 calc . . GR .
H0AC H -0.1772 -0.0231 -0.5996 0.160 Uiso 1 calc . . GR .
O8 O 0.3497(9) -0.0031(12) 0.6686(15) 0.045(4) Uani 0.47(3) d A 2 D U
C1X C 0.4021(10) -0.0129(17) 0.7147(17) 0.086(7) Uani 0.53(3) d A 1 D .
H1XA H 0.4213 -0.0249 0.6773 0.129 Uiso 0.53(3) calc A 1 R .
H1XB H 0.3904 -0.0604 0.7328 0.129 Uiso 0.53(3) calc A 1 R .
H1XC H 0.4289 0.0151 0.7716 0.129 Uiso 0.53(3) calc A 1 R .
O18 O 0.3560(9) 0.0297(13) 0.6640(15) 0.056(5) Uani 0.53(3) d A 1 D .
C38 C 0.3815(14) -0.0640(17) 0.708(2) 0.099(9) Uani 0.47(3) d A 2 D .
H38A H 0.3600 -0.1099 0.6747 0.149 Uiso 0.47(3) calc A 2 R .
H38B H 0.3910 -0.0667 0.7742 0.149 Uiso 0.47(3) calc A 2 R .
H38C H 0.4172 -0.0608 0.7035 0.149 Uiso 0.47(3) calc A 2 R .
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
O12 Cd1 O22 53.2(2) . .
O12 Cd1 C44 26.9(3) . .
O12 Cd1 O3 86.0(3) . .
O22 Cd1 C44 26.4(2) . .
N3 Cd1 O12 90.0(3) . .
N3 Cd1 O22 84.8(2) . .
N3 Cd1 C44 86.2(3) . .
N3 Cd1 O3 175.4(4) . .
N1V Cd1 O12 140.2(2) 3_455 .
N1V Cd1 O22 87.9(2) 3_455 .
N1V Cd1 C44 114.1(2) 3_455 .
N1V Cd1 N3 95.0(3) 3_455 .
N1V Cd1 O3 89.5(3) 3_455 .
O3 Cd1 O22 94.7(3) . .
O3 Cd1 C44 91.4(3) . .
O4 Cd1 O12 87.4(2) . .
O4 Cd1 O22 139.1(2) . .
O4 Cd1 C44 113.4(3) . .
O4 Cd1 N3 84.7(3) . .
O4 Cd1 N1V 132.4(2) . 3_455
O4 Cd1 O3 92.7(3) . .
N9 Cd2 O8 173.8(6) . .
N2 Cd2 N9 94.4(3) . .
N2 Cd2 O8 88.2(6) . .
N2 Cd2 O18 83.3(7) . .
O6 Cd2 N9 88.4(3) 3_455 .
O6 Cd2 N2 136.6(2) 3_455 .
O6 Cd2 O8 93.6(6) 3_455 .
O6 Cd2 O18 87.8(6) 3_455 .
O2 Cd2 N9 89.5(3) . .
O2 Cd2 N2 136.4(2) . .
O2 Cd2 O6 86.9(3) . 3_455
O2 Cd2 O8 84.7(6) . .
O2 Cd2 O18 97.8(7) . .
O18 Cd2 N9 171.5(6) . .
O18 Cd2 O8 14.7(5) . .
C44 O12 Cd1 96.5(5) . .
C44 O22 Cd1 85.6(5) . .
C41 C26 C51 118.7(7) . .
C41 C26 C12 121.5(8) . .
C51 C26 C12 119.8(7) . .
C35 C28 C44 120.4(8) . .
C56 C28 C35 117.5(7) . .
C56 C28 C44 122.1(8) . .
C28 C35 C41 121.5(8) . .
C26 C41 C35 120.8(8) . .
O12 C44 Cd1 56.7(4) . .
O12 C44 C28 115.6(8) . .
O22 C44 Cd1 68.0(4) . .
O22 C44 O12 124.6(7) . .
O22 C44 C28 119.8(8) . .
C28 C44 Cd1 171.8(7) . .
C26 C51 C56 119.5(8) . .
C28 C56 C51 121.9(8) . .
C30 N1 C12 117.0(9) . .
N1 C12 C26 115.7(9) . .
N1 C12 C15 121.6(7) . .
C15 C12 C26 122.7(7) . .
C18 C15 C12 119.5(7) . .
C30 C16 C18 118.7(7) . .
C15 C18 C10 119.5(7) . .
C16 C18 C15 118.9(8) . .
C16 C18 C10 121.7(6) . .
N1 C30 C16 124.3(7) . .
N1 C30 C7 113.0(8) . .
C16 C30 C7 122.6(7) . .
C21 C7 C30 122.6(7) . .
C21 C7 C24 115.8(8) . .
C24 C7 C30 121.7(8) . .
C37 C21 C7 122.5(8) . .
C27 C24 C7 120.2(8) . .
C2 C27 C24 121.4(8) . .
C27 C2 C37 119.0(8) . .
C27 C2 C1W 119.8(8) . .
C37 C2 C1W 121.1(8) . .
C21 C37 C2 121.0(9) . .
C25 C10 C18 120.9(7) . .
C31 C10 C18 120.9(7) . .
C31 C10 C25 118.2(9) . .
C1S C25 C10 118.3(8) . .
C10 C31 C1U 119.0(7) . .
C5 N3 Cd1 115.9(7) . .
C8 N3 Cd1 126.2(6) . .
C8 N3 C5 117.5(9) . .
C8 C4 C19 119.2(9) . .
N3 C5 C6 121.0(10) . .
C4 C19 C11 121.1(8) . .
C6 C19 C4 116.6(8) . .
C6 C19 C11 122.2(7) . .
C19 C6 C5 121.7(9) . .
N3 C8 C4 123.4(8) . .
C13 N9 Cd2 124.1(7) . .
C13 N9 C1V 115.9(9) . .
C1V N9 Cd2 118.4(7) . .
C23 C11 C19 120.1(8) . .
C23 C11 C32 117.9(8) . .
C32 C11 C19 122.0(7) . .
C11 C23 C13 118.1(9) . .
N9 C13 C23 125.4(9) . .
C1V C32 C11 119.5(8) . .
C3 N2 Cd2 122.4(6) . .
C3 N2 C14 116.6(9) . .
C14 N2 Cd2 121.0(6) . .
N2 C3 C1B 123.4(9) . .
N2 C14 C1A 123.9(8) . .
C1A C17 C1B 114.2(9) . .
C1A C17 C1E 121.7(8) . .
C1B C17 C1E 124.0(7) . .
C17 C1A C14 120.3(8) . .
C3 C1B C17 121.5(9) . .
C1G N1C C1F 119.9(9) . .
C1E C1D C1G 118.9(7) . .
C1D C1E C17 122.4(7) . .
C1D C1E C20 118.8(9) . .
C20 C1E C17 118.8(7) . .
C1F C20 C1E 117.0(8) . .
N1C C1F C20 122.6(8) . .
N1C C1F C1H 116.8(8) . .
C20 C1F C1H 120.6(7) . .
N1C C1G C1D 122.6(7) . .
N1C C1G C1R 117.4(8) . .
C1D C1G C1R 120.0(7) . .
C1I C1H C1F 119.8(7) . .
C1J C1H C1F 122.1(7) . .
C1J C1H C1I 118.1(7) . .
C1H C1I C1O 121.3(8) . .
C1H C1J C1P 121.8(8) . .
C1N C1K C1L 118.2(8) . .
C1K C1L C1C 117.3(8) . .
C34 C1L C1K 119.1(8) . .
C34 C1L C1C 123.6(8) . .
C34 C1M C1R 122.6(8) . .
C1K C1N C1R 124.5(8) . .
C1L C34 C1M 120.6(8) . .
C1Q C1O C1I 120.2(8) . .
C1J C1P C1Q 119.2(8) . .
C1O C1Q C1P 119.4(8) . .
C1O C1Q C1T 122.5(8) . .
C1P C1Q C1T 118.2(8) . .
C1M C1R C1G 120.5(8) . .
C1N C1R C1G 124.5(8) . .
C1N C1R C1M 114.9(8) . .
N1V C1S C25 124.1(7) . .
O5 C1T C1Q 119.7(8) . .
O6 C1T C1Q 119.7(8) . .
O6 C1T O5 120.5(8) . .
N1V C1U C31 123.6(8) . .
C1T O6 Cd2 104.9(5) . 3_545
O2 C1C C1L 122.0(9) 3 .
O2 C1C O1 120.5(9) 3 .
O1 C1C C1L 117.4(8) . .
C1C O2 Cd2 105.1(6) 3_445 .
C1S N1V Cd1 122.1(5) . 3_545
C1U N1V Cd1 120.8(6) . 3_545
C1U N1V C1S 116.4(8) . .
N9 C1V C32 123.3(9) . .
C0AA O3 Cd1 124.5(10) . .
C1W O4 Cd1 106.5(6) 1_565 .
O4 C1W C2 116.0(8) 1_545 .
O4 C1W O7 123.0(8) 1_545 .
O7 C1W C2 121.0(8) . .
C38 O8 Cd2 125.5(19) . .
C1X O18 Cd2 127.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.317(5) .
Cd1 O22 2.563(6) .
Cd1 C44 2.755(8) .
Cd1 N3 2.317(9) .
Cd1 N1V 2.291(7) 3_455
Cd1 O3 2.330(10) .
Cd1 O4 2.251(6) .
Cd2 N9 2.355(10) .
Cd2 N2 2.292(7) .
Cd2 O6 2.243(6) 3_455
Cd2 O2 2.219(7) .
Cd2 O8 2.36(2) .
Cd2 O18 2.308(19) .
O12 C44 1.253(11) .
O22 C44 1.228(11) .
C26 C41 1.364(11) .
C26 C51 1.369(11) .
C26 C12 1.476(11) .
C28 C35 1.368(12) .
C28 C44 1.517(10) .
C28 C56 1.354(12) .
C35 C41 1.392(10) .
C51 C56 1.416(11) .
N1 C12 1.360(10) .
N1 C30 1.356(10) .
C12 C15 1.399(12) .
C15 C18 1.390(10) .
C16 C18 1.379(10) .
C16 C30 1.370(11) .
C18 C10 1.502(12) .
C30 C7 1.493(11) .
C7 C21 1.395(12) .
C7 C24 1.442(12) .
C21 C37 1.372(11) .
C24 C27 1.395(12) .
C27 C2 1.367(12) .
C2 C37 1.382(12) .
C2 C1W 1.514(11) .
C10 C25 1.398(10) .
C10 C31 1.377(12) .
C25 C1S 1.374(11) .
C31 C1U 1.380(12) .
N3 C5 1.346(12) .
N3 C8 1.330(13) .
C4 C19 1.411(12) .
C4 C8 1.389(13) .
C5 C6 1.405(14) .
C19 C6 1.346(14) .
C19 C11 1.474(10) .
N9 C13 1.318(13) .
N9 C1V 1.341(11) .
C11 C23 1.357(12) .
C11 C32 1.402(13) .
C23 C13 1.392(13) .
C32 C1V 1.369(12) .
N2 C3 1.295(11) .
N2 C14 1.294(11) .
C3 C1B 1.363(12) .
C14 C1A 1.397(12) .
C17 C1A 1.352(11) .
C17 C1B 1.386(12) .
C17 C1E 1.485(13) .
N1C C1F 1.335(10) .
N1C C1G 1.301(10) .
C1D C1E 1.371(12) .
C1D C1G 1.409(12) .
C1E C20 1.429(11) .
C20 C1F 1.405(12) .
C1F C1H 1.504(11) .
C1G C1R 1.480(11) .
C1H C1I 1.364(11) .
C1H C1J 1.349(11) .
C1I C1O 1.398(11) .
C1J C1P 1.388(11) .
C1K C1L 1.416(12) .
C1K C1N 1.349(12) .
C1L C34 1.354(12) .
C1L C1C 1.504(12) .
C1M C34 1.364(12) .
C1M C1R 1.391(11) .
C1N C1R 1.385(12) .
C1O C1Q 1.339(12) .
C1P C1Q 1.391(11) .
C1Q C1T 1.511(12) .
C1S N1V 1.337(10) .
C1T O5 1.269(11) .
C1T O6 1.259(11) .
C1U N1V 1.340(10) .
O6 Cd2 2.243(6) 3_545
C1C O2 1.246(11) 3
C1C O1 1.285(11) .
O2 C1C 1.246(11) 3_445
N1V Cd1 2.291(7) 3_545
O3 C0AA 1.314(16) .
O4 C1W 1.258(11) 1_565
O7 C1W 1.237(11) .
C1W O4 1.258(11) 1_545
O8 C38 1.287(10) .
C1X O18 1.295(10) .
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 -0.146 0.235 -0.178 195 33 ' '
2 0.387 0.244 -0.125 142 28 ' '
3 0.354 0.735 -0.178 195 33 ' '
4 -0.113 0.744 -0.125 142 28 ' '
5 0.354 0.265 0.322 195 33 ' '
6 0.854 0.765 0.322 195 33 ' '
7 0.888 0.256 0.375 142 28 ' '
8 0.388 0.756 0.375 142 28 ' '
