#------------------------------------------------------------------------------
#$Date: 2020-09-09 04:23:33 +0300 (Wed, 09 Sep 2020) $
#$Revision: 256238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241192.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_7241192
loop_
_publ_author_name
'Guo, Ruihong'
'Gao, Lingling'
'Liang, Jinxia'
'Zhang, Zhikai'
'Zhang, Jie'
'Niu, Xiao-Yan'
'Hu, Tuoping'
_publ_section_title
;
 Two tetranuclear Cd-based metal-organic frameworks for sensitive sensing
 of TNP/Fe3+ in aqueous medium and gas adsorption
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01193B
_journal_year                    2020
_chemical_formula_moiety         'C82 H50 Cd4 N8 O22'
_chemical_formula_sum            'C80 H50 Cd4 N10 O22'
_chemical_formula_weight         1952.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.748(4)
_cell_angle_beta                 89.922(4)
_cell_angle_gamma                87.094(4)
_cell_formula_units_Z            2
_cell_length_a                   14.865(2)
_cell_length_b                   15.836(3)
_cell_length_c                   19.119(3)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.40
_cell_volume                     4476.0(13)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15712
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.070
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0983 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.7763. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_refine_diff_density_max         2.193
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         15712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0675
_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)+(0.0889P)²+3.4622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9775
_reflns_number_total             15712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01193b2.cif
_cod_data_source_block           n180607a_tw_sq
_cod_database_code               7241192
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7801(18)
 0.2199(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Riding coordinates:
 O7(H7A,H7B)
3.b Rotating group:
 O18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C12(H12), C13(H13A), C15(H15), C19(H19), C21(H21A),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C40(H40), C41(H41), C43(H43), C50(H50), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C64(H64), C65(H65), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79)
3.d Idealised tetrahedral OH refined as rotating group:
 O13(H13), O21(H21)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.54575(5) 0.03688(4) 0.41920(3) 0.03018(19) Uani 1 1 d . . . . .
Cd2 Cd 0.13527(5) 0.05526(4) 0.52373(3) 0.02883(19) Uani 1 1 d . . . . .
Cd3 Cd 0.36094(5) 1.05437(4) 0.02797(4) 0.03202(19) Uani 1 1 d . . . . .
Cd4 Cd 1.06447(4) 1.01167(4) 0.07102(3) 0.02473(18) Uani 1 1 d . . . . .
O1 O 0.1420(5) 0.0715(4) 0.1570(3) 0.0412(17) Uani 1 1 d . . . . .
O2 O 0.0828(5) -0.0484(5) 0.1911(4) 0.0499(19) Uani 1 1 d . . . . .
O3 O 0.4205(4) -0.0179(4) 0.4634(3) 0.0359(16) Uani 1 1 d . . . . .
O4 O 0.2880(4) 0.0013(4) 0.5123(3) 0.0364(17) Uani 1 1 d . . . . .
O5 O 0.0689(4) -0.0269(4) 0.4513(3) 0.0331(16) Uani 1 1 d . . . . .
O6 O -0.0150(5) -0.1350(4) 0.4366(4) 0.0408(17) Uani 1 1 d . . . . .
O7 O 0.2251(4) 0.1485(4) 0.5872(3) 0.0387(17) Uani 1 1 d . . . . .
H7A H 0.268994 0.136109 0.615711 0.058 Uiso 1 1 d R . . . .
H7B H 0.239184 0.196549 0.560241 0.058 Uiso 1 1 d R . . . .
O8 O 0.4715(5) 1.1401(5) 0.0648(4) 0.056(2) Uani 1 1 d . . . . .
O9 O 0.6298(5) 0.9450(4) 0.3512(3) 0.0401(17) Uani 1 1 d . . . . .
O10 O 0.5502(5) 1.0527(4) 0.2982(3) 0.0442(19) Uani 1 1 d . . . . .
O11 O 0.9156(4) 0.9842(4) 0.0547(3) 0.0354(16) Uani 1 1 d . . . . .
O12 O 1.0098(4) 1.1495(4) 0.0361(3) 0.0342(16) Uani 1 1 d . . . . .
O13 O 0.9595(5) 1.5776(4) -0.1048(4) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.944339 1.627744 -0.114937 0.079 Uiso 1 1 calc GR . . . .
O14 O 0.8258(5) 1.5743(4) -0.0536(5) 0.065(3) Uani 1 1 d . . . . .
O15 O 0.9214(4) 1.1321(4) -0.0574(3) 0.0326(16) Uani 1 1 d . . . . .
O16 O 0.7918(4) 0.9910(4) -0.0060(3) 0.0307(15) Uani 1 1 d . . . . .
O17 O 0.5615(5) 1.0294(4) 0.0468(4) 0.0434(18) Uani 1 1 d . . . . .
O18 O 0.2687(5) 1.1588(4) 0.0837(4) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.301731 1.197554 0.097242 0.081 Uiso 1 1 d GR . . . .
H18B H 0.246710 1.135860 0.122270 0.081 Uiso 1 1 d GR . . . .
O19 O 0.3824(5) -0.1608(4) 0.5857(3) 0.0425(18) Uani 1 1 d . . . . .
O20 O 0.5255(5) -0.1742(4) 0.5584(4) 0.050(2) Uani 1 1 d . . . . .
O21 O 0.3454(6) -0.5882(4) 0.5365(5) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.344542 -0.640146 0.540313 0.088 Uiso 1 1 calc GR . . . .
O22 O 0.4674(6) -0.6147(4) 0.6017(5) 0.069(3) Uani 1 1 d . . . . .
N1 N 0.1293(6) 0.1567(5) 0.4308(4) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.1338(6) 0.2792(5) 0.3661(4) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.3294(5) 0.8509(4) 0.1938(4) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.3530(5) 0.9636(4) 0.1230(4) 0.0289(18) Uani 1 1 d . . . . .
C82 C 0.7816(6) 1.1893(5) 0.0539(4) 0.023(2) Uani 1 1 d . . . . .
N6 N 0.1361(5) -0.0271(4) 0.6259(4) 0.0281(18) Uani 1 1 d . . . . .
N7 N 0.1581(5) -0.1361(5) 0.7045(4) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.3460(6) -0.7271(5) 0.8716(5) 0.048(2) Uani 1 1 d . . . . .
N9 N 0.3590(6) -0.8493(5) 0.9355(4) 0.041(2) Uani 1 1 d . . . . .
C81 C 0.2965(6) -0.2039(5) 0.4537(5) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.4147(8) -0.5651(6) 0.5705(6) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.4227(7) -0.4711(5) 0.5674(5) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.3566(7) -0.4164(5) 0.5355(5) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.307072 -0.438509 0.515335 0.041 Uiso 1 1 calc R . . . .
C4 C 0.3627(6) -0.3287(5) 0.5329(5) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.2855(6) -0.2717(5) 0.5030(5) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.2015(7) -0.2896(5) 0.5280(6) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.193617 -0.336497 0.560020 0.046 Uiso 1 1 calc R . . . .
C7 C 0.1277(6) -0.2361(6) 0.5047(5) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.070153 -0.248684 0.520219 0.042 Uiso 1 1 calc R . . . .
C8 C 0.1391(6) -0.1666(5) 0.4601(5) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.2230(6) -0.1489(5) 0.4318(4) 0.0190(18) Uani 1 1 d . . . . .
C10 C 0.2338(6) -0.0749(5) 0.3780(4) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.2895(6) -0.0102(5) 0.3901(4) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.2974(6) 0.0591(5) 0.3396(5) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.336919 0.101124 0.346860 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2465(6) 0.0644(6) 0.2791(5) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.250790 0.110903 0.246013 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1890(6) 0.0012(5) 0.2672(4) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.1844(6) -0.0683(5) 0.3170(4) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.146774 -0.111516 0.308700 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1342(7) 0.0087(6) 0.2017(5) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.3336(6) -0.0085(5) 0.4598(4) 0.0213(19) Uani 1 1 d . . . . .
C18 C 0.0608(6) -0.1051(5) 0.4479(5) 0.028(2) Uani 1 1 d . . . . .
C19 C 0.1650(9) 0.2305(7) 0.4243(6) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.206632 0.247805 0.455565 0.068 Uiso 1 1 calc R . . . .
C20 C 0.1593(7) 0.3611(6) 0.3426(5) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.2176(8) 0.4033(7) 0.3815(6) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.241636 0.377230 0.423350 0.067 Uiso 1 1 calc R . . . .
C22 C 0.2403(8) 0.4853(7) 0.3578(6) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.277778 0.513650 0.385573 0.069 Uiso 1 1 calc R . . . .
C23 C 0.2098(8) 0.5259(6) 0.2952(6) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.1527(10) 0.4823(7) 0.2587(6) 0.066(4) Uani 1 1 d . . . . .
H24 H 0.130190 0.507785 0.216128 0.079 Uiso 1 1 calc R . . . .
C25 C 0.1257(10) 0.4020(7) 0.2814(7) 0.070(4) Uani 1 1 d . . . . .
H25 H 0.084726 0.375773 0.254914 0.084 Uiso 1 1 calc R . . . .
C26 C 0.2374(7) 0.6107(6) 0.2702(6) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.1872(7) 0.6654(6) 0.2223(5) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.132858 0.648344 0.205647 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2161(7) 0.7441(5) 0.1991(5) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.180100 0.779973 0.168324 0.043 Uiso 1 1 calc R . . . .
C29 C 0.2961(7) 0.7703(5) 0.2203(5) 0.031(2) Uani 1 1 d . . . . .
C30 C 0.3478(8) 0.7175(7) 0.2661(7) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.402975 0.734691 0.280967 0.068 Uiso 1 1 calc R . . . .
C31 C 0.3191(8) 0.6391(7) 0.2903(7) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.355789 0.604024 0.321256 0.076 Uiso 1 1 calc R . . . .
C32 C 0.3091(6) 0.8952(5) 0.1316(5) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.268653 0.878504 0.099051 0.034 Uiso 1 1 calc R . . . .
C33 C 0.4030(6) 0.9664(5) 0.1833(5) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.440146 1.009719 0.192344 0.039 Uiso 1 1 calc R . . . .
C34 C 0.3897(7) 0.8972(6) 0.2269(5) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.415942 0.883100 0.270835 0.041 Uiso 1 1 calc R . . . .
C35 C 0.5478(7) 1.1066(6) 0.0530(5) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.6238(6) 1.1635(5) 0.0396(5) 0.030(2) Uani 1 1 d . . . . .
C37 C 0.7088(6) 1.1401(5) 0.0713(4) 0.027(2) Uani 1 1 d . . . . .
C38 C 0.7174(6) 1.0657(5) 0.1244(4) 0.025(2) Uani 1 1 d . . . . .
C39 C 0.7794(6) 0.9970(5) 0.1170(4) 0.025(2) Uani 1 1 d . . . . .
C40 C 0.7880(7) 0.9304(6) 0.1694(5) 0.036(3) Uani 1 1 d . . . . .
H40 H 0.830742 0.886331 0.164866 0.044 Uiso 1 1 calc R . . . .
C41 C 0.7341(7) 0.9286(6) 0.2280(5) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.738353 0.882608 0.261976 0.043 Uiso 1 1 calc R . . . .
C42 C 0.6732(6) 0.9966(5) 0.2354(5) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.6662(6) 1.0640(6) 0.1847(4) 0.028(2) Uani 1 1 d . . . . .
H43 H 0.625905 1.109431 0.191127 0.034 Uiso 1 1 calc R . . . .
C44 C 0.6132(7) 0.9978(6) 0.2977(5) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.8329(6) 0.9906(5) 0.0513(5) 0.025(2) Uani 1 1 d . . . . .
C46 C 0.9573(6) 1.1755(6) -0.0157(5) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.9380(6) 1.2706(6) -0.0271(5) 0.031(2) Uani 1 1 d . . . . .
C48 C 0.8528(6) 1.3087(5) -0.0189(4) 0.024(2) Uani 1 1 d . . . . .
C49 C 0.7745(6) 1.2588(5) 0.0037(5) 0.028(2) Uani 1 1 d . . . . .
C50 C 0.6899(7) 1.2835(6) -0.0256(5) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.682728 1.330707 -0.058246 0.041 Uiso 1 1 calc R . . . .
C51 C 0.6166(6) 1.2358(6) -0.0048(5) 0.038(3) Uani 1 1 d . . . . .
H51 H 0.559838 1.254326 -0.022143 0.045 Uiso 1 1 calc R . . . .
C52 C 0.8421(6) 1.3964(5) -0.0332(5) 0.030(2) Uani 1 1 d . . . . .
H52 H 0.785955 1.422931 -0.026181 0.036 Uiso 1 1 calc R . . . .
C53 C 0.9120(7) 1.4456(5) -0.0573(5) 0.030(2) Uani 1 1 d . . . . .
C54 C 0.8934(7) 1.5393(6) -0.0712(5) 0.039(3) Uani 1 1 d . . . . .
C55 C 0.9957(7) 1.4052(6) -0.0676(5) 0.037(2) Uani 1 1 d . . . . .
H55 H 1.042786 1.436312 -0.086554 0.044 Uiso 1 1 calc R . . . .
C56 C 1.0088(7) 1.3197(6) -0.0499(5) 0.037(2) Uani 1 1 d . . . . .
H56 H 1.066145 1.294109 -0.053111 0.044 Uiso 1 1 calc R . . . .
C57 C 0.0778(9) 0.2280(7) 0.3345(7) 0.072(4) Uani 1 1 d . . . . .
H57 H 0.046929 0.241768 0.292384 0.086 Uiso 1 1 calc R . . . .
C58 C 0.0756(8) 0.1559(6) 0.3742(6) 0.053(3) Uani 1 1 d . . . . .
H58 H 0.041586 0.110563 0.364541 0.063 Uiso 1 1 calc R . . . .
C59 C 0.1789(6) -0.1010(5) 0.6399(5) 0.031(2) Uani 1 1 d . . . . .
H59 H 0.218565 -0.126052 0.609330 0.037 Uiso 1 1 calc R . . . .
C60 C 0.1878(7) -0.2190(5) 0.7332(5) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.1332(7) -0.2643(6) 0.7798(5) 0.039(3) Uani 1 1 d . . . . .
H61 H 0.078763 -0.240098 0.794240 0.047 Uiso 1 1 calc R . . . .
C62 C 0.1608(8) -0.3455(6) 0.8044(6) 0.054(3) Uani 1 1 d . . . . .
H62 H 0.124970 -0.375585 0.836790 0.065 Uiso 1 1 calc R . . . .
C63 C 0.2398(8) -0.3839(6) 0.7826(6) 0.049(3) Uani 1 1 d . . . . .
C64 C 0.2937(8) -0.3355(6) 0.7380(7) 0.063(4) Uani 1 1 d . . . . .
H64 H 0.348232 -0.359307 0.723424 0.076 Uiso 1 1 calc R . . . .
C65 C 0.2686(8) -0.2517(7) 0.7142(7) 0.061(4) Uani 1 1 d . . . . .
H65 H 0.306929 -0.219052 0.685740 0.074 Uiso 1 1 calc R . . . .
C66 C 0.2682(8) -0.4725(7) 0.8064(6) 0.055(3) Uani 1 1 d . . . . .
C67 C 0.2406(8) -0.5119(7) 0.8703(6) 0.059(4) Uani 1 1 d . . . . .
H67 H 0.203527 -0.481108 0.899003 0.070 Uiso 1 1 calc R . . . .
C68 C 0.2657(10) -0.5935(7) 0.8925(6) 0.070(4) Uani 1 1 d . . . . .
H68 H 0.247855 -0.617462 0.936204 0.084 Uiso 1 1 calc R . . . .
C69 C 0.3191(8) -0.6413(6) 0.8482(6) 0.057(3) Uani 1 1 d . . . . .
C70 C 0.3462(10) -0.6056(7) 0.7866(7) 0.081(5) Uani 1 1 d . . . . .
H70 H 0.382822 -0.637040 0.757954 0.097 Uiso 1 1 calc R . . . .
C71 C 0.3206(10) -0.5227(7) 0.7647(7) 0.078(5) Uani 1 1 d . . . . .
H71 H 0.338933 -0.499707 0.720747 0.094 Uiso 1 1 calc R . . . .
C72 C 0.3166(7) -0.7737(6) 0.9285(5) 0.046(3) Uani 1 1 d . . . . .
H72 H 0.272395 -0.755211 0.958788 0.055 Uiso 1 1 calc R . . . .
C73 C 0.4156(8) -0.8505(6) 0.8794(6) 0.049(3) Uani 1 1 d . . . . .
H73 H 0.454588 -0.896123 0.870636 0.059 Uiso 1 1 calc R . . . .
C74 C 0.4075(8) -0.7783(7) 0.8390(6) 0.058(3) Uani 1 1 d . . . . .
H74 H 0.437272 -0.764666 0.797019 0.069 Uiso 1 1 calc R . . . .
C75 C 0.0983(7) -0.0801(6) 0.7323(5) 0.039(3) Uani 1 1 d . . . . .
H75 H 0.070954 -0.087076 0.776080 0.047 Uiso 1 1 calc R . . . .
C76 C 0.0867(7) -0.0139(6) 0.6850(5) 0.038(3) Uani 1 1 d . . . . .
H76 H 0.050441 0.034443 0.691020 0.046 Uiso 1 1 calc R . . . .
C77 C 0.4390(7) -0.2991(5) 0.5602(5) 0.033(2) Uani 1 1 d . . . . .
C78 C 0.5047(7) -0.3542(6) 0.5921(6) 0.044(3) Uani 1 1 d . . . . .
H78 H 0.554924 -0.332320 0.611416 0.053 Uiso 1 1 calc R . . . .
C79 C 0.4977(7) -0.4405(6) 0.5958(6) 0.046(3) Uani 1 1 d . . . . .
H79 H 0.542509 -0.477148 0.617047 0.055 Uiso 1 1 calc R . . . .
C80 C 0.4502(7) -0.2054(6) 0.5682(5) 0.036(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 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
_geom_angle_publ_flag
O3 Cd1 Cd1 38.57(17) 2_656 2_656 ?
O3 Cd1 Cd1 39.85(16) . 2_656 ?
O3 Cd1 O3 78.4(3) . 2_656 ?
O3 Cd1 O4 49.8(2) 2_656 2_656 ?
O3 Cd1 O4 120.5(2) . 2_656 ?
O3 Cd1 O9 113.5(2) . 1_545 ?
O3 Cd1 O9 113.7(2) 2_656 1_545 ?
O3 Cd1 O10 165.7(2) 2_656 1_545 ?
O3 Cd1 O10 114.3(3) . 1_545 ?
O3 Cd1 O19 139.3(2) . 2_656 ?
O3 Cd1 O20 87.2(2) 2_656 2_656 ?
O3 Cd1 O20 85.6(2) . 2_656 ?
O3 Cd1 C44 122.2(3) . 1_545 ?
O3 Cd1 C44 139.7(3) 2_656 1_545 ?
O3 Cd1 C80 112.3(3) . 2_656 ?
O3 Cd1 C80 86.5(3) 2_656 2_656 ?
O4 Cd1 Cd1 84.26(14) 2_656 2_656 ?
O9 Cd1 Cd1 121.14(16) 1_545 2_656 ?
O9 Cd1 O4 72.9(2) 1_545 2_656 ?
O9 Cd1 O20 153.5(3) 1_545 2_656 ?
O9 Cd1 C44 28.9(3) 1_545 1_545 ?
O9 Cd1 C80 132.6(3) 1_545 2_656 ?
O10 Cd1 Cd1 153.6(2) 1_545 2_656 ?
O10 Cd1 O4 116.0(2) 1_545 2_656 ?
O10 Cd1 O9 56.2(2) 1_545 1_545 ?
O10 Cd1 O20 99.9(2) 1_545 2_656 ?
O10 Cd1 C44 28.1(3) 1_545 1_545 ?
O10 Cd1 C80 94.0(3) 1_545 2_656 ?
O19 Cd1 Cd1 117.39(16) 2_656 2_656 ?
O19 Cd1 O3 88.0(2) 2_656 2_656 ?
O19 Cd1 O4 73.8(2) 2_656 2_656 ?
O19 Cd1 O9 107.1(2) 2_656 1_545 ?
O19 Cd1 O10 85.9(3) 2_656 1_545 ?
O19 Cd1 O20 55.3(2) 2_656 2_656 ?
O19 Cd1 C44 92.6(3) 2_656 1_545 ?
O19 Cd1 C80 27.7(3) 2_656 2_656 ?
O20 Cd1 Cd1 85.31(19) 2_656 2_656 ?
O20 Cd1 O4 114.3(2) 2_656 2_656 ?
O20 Cd1 C44 125.4(3) 2_656 1_545 ?
O20 Cd1 C80 27.6(2) 2_656 2_656 ?
C44 Cd1 Cd1 147.0(2) 1_545 2_656 ?
C44 Cd1 O4 91.9(3) 1_545 2_656 ?
C44 Cd1 C80 111.3(3) 1_545 2_656 ?
C80 Cd1 Cd1 101.7(2) 2_656 2_656 ?
C80 Cd1 O4 93.8(3) 2_656 2_656 ?
O4 Cd2 O7 75.2(2) . . ?
O5 Cd2 O4 98.5(2) . . ?
O5 Cd2 O6 102.5(2) . 2_556 ?
O5 Cd2 O7 170.7(2) . . ?
O5 Cd2 N1 85.6(3) . . ?
O6 Cd2 O4 158.9(2) 2_556 . ?
O6 Cd2 O7 84.0(2) 2_556 . ?
N1 Cd2 O4 99.4(3) . . ?
N1 Cd2 O6 83.4(3) . 2_556 ?
N1 Cd2 O7 88.6(3) . . ?
N6 Cd2 O4 85.3(2) . . ?
N6 Cd2 O5 101.7(3) . . ?
N6 Cd2 O6 89.3(2) . 2_556 ?
N6 Cd2 O7 84.8(3) . . ?
N6 Cd2 N1 170.7(3) . . ?
O8 Cd3 O16 157.7(2) . 2_675 ?
O8 Cd3 O18 79.5(3) . . ?
O17 Cd3 O8 103.0(3) 2_675 . ?
O17 Cd3 O16 98.1(2) 2_675 2_675 ?
O17 Cd3 O18 167.9(3) 2_675 . ?
O18 Cd3 O16 78.4(2) . 2_675 ?
N4 Cd3 O8 99.5(3) . . ?
N4 Cd3 O16 83.3(3) . 2_675 ?
N4 Cd3 O17 100.5(2) . 2_675 ?
N4 Cd3 O18 90.6(2) . . ?
N4 Cd3 N9 175.5(3) . 1_574 ?
N9 Cd3 O8 81.4(3) 1_574 . ?
N9 Cd3 O16 94.2(3) 1_574 2_675 ?
N9 Cd3 O17 83.6(3) 1_574 2_675 ?
N9 Cd3 O18 85.1(3) 1_574 . ?
O1 Cd4 Cd4 162.16(16) 1_665 2_775 ?
O1 Cd4 O2 54.9(3) 1_665 1_665 ?
O1 Cd4 O11 132.0(2) 1_665 2_775 ?
O1 Cd4 O12 85.8(2) 1_665 . ?
O1 Cd4 O15 122.0(2) 1_665 2_775 ?
O1 Cd4 O16 86.3(2) 1_665 2_775 ?
O1 Cd4 C16 27.7(3) 1_665 1_665 ?
O1 Cd4 C45 110.5(3) 1_665 2_775 ?
O2 Cd4 Cd4 139.0(2) 1_665 2_775 ?
O2 Cd4 O11 155.1(2) 1_665 2_775 ?
O2 Cd4 O16 112.0(2) 1_665 2_775 ?
O2 Cd4 C16 27.4(3) 1_665 1_665 ?
O2 Cd4 C45 135.3(3) 1_665 2_775 ?
O11 Cd4 Cd4 45.54(16) . 2_775 ?
O11 Cd4 Cd4 42.87(16) 2_775 2_775 ?
O11 Cd4 O1 134.2(2) . 1_665 ?
O11 Cd4 O2 99.1(3) . 1_665 ?
O11 Cd4 O11 88.4(2) . 2_775 ?
O11 Cd4 O12 81.5(2) . . ?
O11 Cd4 O15 79.9(2) . 2_775 ?
O11 Cd4 O16 52.7(2) 2_775 2_775 ?
O11 Cd4 O16 139.2(2) . 2_775 ?
O11 Cd4 C16 150.4(3) 2_775 1_665 ?
O11 Cd4 C16 120.7(3) . 1_665 ?
O11 Cd4 C45 113.4(3) . 2_775 ?
O11 Cd4 C45 26.1(2) 2_775 2_775 ?
O12 Cd4 Cd4 76.43(15) . 2_775 ?
O12 Cd4 O2 125.3(2) . 1_665 ?
O12 Cd4 O11 79.2(2) . 2_775 ?
O12 Cd4 O16 100.1(2) . 2_775 ?
O12 Cd4 C16 108.5(3) . 1_665 ?
O12 Cd4 C45 90.5(2) . 2_775 ?
O15 Cd4 Cd4 75.65(16) 2_775 2_775 ?
O15 Cd4 O2 78.3(2) 2_775 1_665 ?
O15 Cd4 O11 79.7(2) 2_775 2_775 ?
O15 Cd4 O12 152.1(2) 2_775 . ?
O15 Cd4 O16 81.1(2) 2_775 2_775 ?
O15 Cd4 C16 98.9(3) 2_775 1_665 ?
O15 Cd4 C45 78.2(2) 2_775 2_775 ?
O16 Cd4 Cd4 94.74(15) 2_775 2_775 ?
O16 Cd4 C16 97.7(3) 2_775 1_665 ?
O16 Cd4 C45 26.7(2) 2_775 2_775 ?
C16 Cd4 Cd4 165.5(2) 1_665 2_775 ?
C16 Cd4 C45 124.4(3) 1_665 2_775 ?
C45 Cd4 Cd4 68.2(2) 2_775 2_775 ?
C16 O1 Cd4 93.8(6) . 1_445 ?
C16 O2 Cd4 89.3(6) . 1_445 ?
Cd1 O3 Cd1 101.6(3) . 2_656 ?
C17 O3 Cd1 142.2(5) . . ?
C17 O3 Cd1 105.7(5) . 2_656 ?
Cd2 O4 Cd1 145.7(2) . 2_656 ?
C17 O4 Cd1 82.5(5) . 2_656 ?
C17 O4 Cd2 130.7(6) . . ?
C18 O5 Cd2 136.7(6) . . ?
C18 O6 Cd2 113.4(5) . 2_556 ?
C35 O8 Cd3 109.1(7) . . ?
C44 O9 Cd1 88.3(5) . 1_565 ?
C44 O10 Cd1 91.1(6) . 1_565 ?
Cd4 O11 Cd4 91.6(2) . 2_775 ?
C45 O11 Cd4 163.2(6) . . ?
C45 O11 Cd4 94.3(5) . 2_775 ?
C46 O12 Cd4 128.6(6) . . ?
C46 O15 Cd4 131.5(6) . 2_775 ?
Cd3 O16 Cd4 134.7(3) 2_675 2_775 ?
C45 O16 Cd3 128.9(6) . 2_675 ?
C45 O16 Cd4 91.1(5) . 2_775 ?
C35 O17 Cd3 137.5(6) . 2_675 ?
C80 O19 Cd1 95.4(6) . 2_656 ?
C80 O20 Cd1 88.0(5) . 2_656 ?
C19 N1 Cd2 129.2(7) . . ?
C19 N1 C58 105.4(9) . . ?
C58 N1 Cd2 124.7(7) . . ?
C19 N2 C20 126.8(10) . . ?
C19 N2 C57 104.3(9) . . ?
C57 N2 C20 128.8(8) . . ?
C32 N3 C29 127.1(9) . . ?
C32 N3 C34 106.6(8) . . ?
C34 N3 C29 126.3(8) . . ?
C32 N4 Cd3 128.5(7) . . ?
C32 N4 C33 106.4(8) . . ?
C33 N4 Cd3 124.9(7) . . ?
C37 C82 C49 121.7(8) . . ?
C59 N6 Cd2 127.2(6) . . ?
C59 N6 C76 105.2(7) . . ?
C76 N6 Cd2 127.4(6) . . ?
C59 N7 C60 125.1(7) . . ?
C59 N7 C75 106.4(7) . . ?
C75 N7 C60 128.3(8) . . ?
C72 N8 C69 127.4(8) . . ?
C72 N8 C74 106.7(8) . . ?
C74 N8 C69 125.9(9) . . ?
C72 N9 Cd3 128.3(6) . 1_536 ?
C72 N9 C73 105.2(8) . . ?
C73 N9 Cd3 125.5(7) . 1_536 ?
C5 C81 C9 120.6(8) . . ?
O21 C1 C2 114.1(8) . . ?
O22 C1 O21 123.2(10) . . ?
O22 C1 C2 122.8(11) . . ?
C3 C2 C1 120.6(10) . . ?
C79 C2 C1 118.6(8) . . ?
C79 C2 C3 120.7(9) . . ?
C2 C3 C4 121.2(10) . . ?
C3 C4 C5 119.3(9) . . ?
C77 C4 C3 117.3(7) . . ?
C77 C4 C5 123.4(8) . . ?
C81 C5 C4 123.1(8) . . ?
C6 C5 C81 120.4(8) . . ?
C6 C5 C4 116.5(9) . . ?
C5 C6 C7 118.9(9) . . ?
C8 C7 C6 120.7(9) . . ?
C7 C8 C9 121.4(7) . . ?
C7 C8 C18 117.4(8) . . ?
C9 C8 C18 120.9(8) . . ?
C81 C9 C10 121.2(7) . . ?
C8 C9 C81 117.7(8) . . ?
C8 C9 C10 121.1(7) . . ?
C11 C10 C9 121.3(8) . . ?
C15 C10 C9 119.9(8) . . ?
C15 C10 C11 118.7(8) . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 C17 120.3(8) . . ?
C12 C11 C17 119.1(8) . . ?
C13 C12 C11 119.7(9) . . ?
C12 C13 C14 120.5(9) . . ?
C13 C14 C15 118.8(8) . . ?
C13 C14 C16 119.5(9) . . ?
C15 C14 C16 121.7(9) . . ?
C10 C15 C14 121.9(9) . . ?
O1 C16 Cd4 58.5(5) . 1_445 ?
O1 C16 C14 119.8(10) . . ?
O2 C16 Cd4 63.3(5) . 1_445 ?
O2 C16 O1 120.9(9) . . ?
O2 C16 C14 119.3(9) . . ?
C14 C16 Cd4 168.9(6) . 1_445 ?
O3 C17 C11 118.5(7) . . ?
O4 C17 O3 121.2(8) . . ?
O4 C17 C11 120.3(8) . . ?
O5 C18 O6 121.6(7) . . ?
O5 C18 C8 121.1(9) . . ?
O6 C18 C8 117.2(8) . . ?
N1 C19 N2 111.8(10) . . ?
C21 C20 N2 120.8(9) . . ?
C25 C20 N2 121.1(10) . . ?
C25 C20 C21 118.1(10) . . ?
C20 C21 C22 119.7(10) . . ?
C23 C22 C21 122.9(11) . . ?
C22 C23 C26 121.8(11) . . ?
C24 C23 C22 115.4(10) . . ?
C24 C23 C26 122.7(10) . . ?
C23 C24 C25 123.7(10) . . ?
C20 C25 C24 120.1(11) . . ?
C27 C26 C23 123.2(11) . . ?
C31 C26 C23 120.8(9) . . ?
C31 C26 C27 115.9(10) . . ?
C28 C27 C26 121.4(10) . . ?
C29 C28 C27 121.2(8) . . ?
C28 C29 N3 121.8(8) . . ?
C28 C29 C30 118.9(9) . . ?
C30 C29 N3 119.3(10) . . ?
C29 C30 C31 120.5(12) . . ?
C30 C31 C26 122.1(10) . . ?
N4 C32 N3 111.3(9) . . ?
C34 C33 N4 109.4(9) . . ?
C33 C34 N3 106.3(8) . . ?
O8 C35 C36 118.0(9) . . ?
O17 C35 O8 123.4(10) . . ?
O17 C35 C36 118.4(8) . . ?
C37 C36 C35 119.3(8) . . ?
C51 C36 C35 122.6(9) . . ?
C51 C36 C37 118.1(9) . . ?
C82 C37 C36 119.2(8) . . ?
C82 C37 C38 121.2(8) . . ?
C36 C37 C38 119.5(8) . . ?
C39 C38 C37 122.1(7) . . ?
C43 C38 C37 120.1(7) . . ?
C43 C38 C39 117.8(8) . . ?
C38 C39 C45 121.4(8) . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 C45 118.2(7) . . ?
C41 C40 C39 120.9(8) . . ?
C40 C41 C42 118.8(9) . . ?
C41 C42 C44 121.0(9) . . ?
C43 C42 C41 120.5(8) . . ?
C43 C42 C44 118.5(7) . . ?
C42 C43 C38 121.6(7) . . ?
O9 C44 Cd1 62.8(4) . 1_565 ?
O9 C44 C42 119.3(8) . . ?
O10 C44 Cd1 60.8(4) . 1_565 ?
O10 C44 O9 121.0(8) . . ?
O10 C44 C42 119.6(9) . . ?
C42 C44 Cd1 160.8(7) . 1_565 ?
O11 C45 Cd4 59.7(4) . 2_775 ?
O11 C45 O16 121.8(8) . . ?
O11 C45 C39 119.5(8) . . ?
O16 C45 Cd4 62.2(4) . 2_775 ?
O16 C45 C39 118.7(8) . . ?
C39 C45 Cd4 176.7(6) . 2_775 ?
O12 C46 C47 115.9(8) . . ?
O15 C46 O12 127.6(8) . . ?
O15 C46 C47 116.5(8) . . ?
C48 C47 C46 122.9(9) . . ?
C56 C47 C46 117.1(8) . . ?
C56 C47 C48 119.9(8) . . ?
C47 C48 C49 122.0(8) . . ?
C47 C48 C52 118.0(8) . . ?
C52 C48 C49 120.0(7) . . ?
C82 C49 C48 122.5(8) . . ?
C82 C49 C50 118.8(9) . . ?
C50 C49 C48 118.7(8) . . ?
C51 C50 C49 118.5(9) . . ?
C36 C51 C50 123.3(9) . . ?
C53 C52 C48 122.4(8) . . ?
C52 C53 C54 118.2(8) . . ?
C52 C53 C55 118.3(8) . . ?
C55 C53 C54 123.5(9) . . ?
O13 C54 C53 112.8(8) . . ?
O14 C54 O13 124.5(9) . . ?
O14 C54 C53 122.7(10) . . ?
C56 C55 C53 120.0(9) . . ?
C55 C56 C47 121.2(8) . . ?
C58 C57 N2 107.8(9) . . ?
C57 C58 N1 110.6(10) . . ?
N6 C59 N7 111.3(7) . . ?
C61 C60 N7 119.4(8) . . ?
C65 C60 N7 119.2(9) . . ?
C65 C60 C61 121.3(8) . . ?
C62 C61 C60 118.7(9) . . ?
C61 C62 C63 122.1(11) . . ?
C62 C63 C64 117.2(9) . . ?
C62 C63 C66 122.5(10) . . ?
C64 C63 C66 120.3(9) . . ?
C63 C64 C65 121.7(10) . . ?
C60 C65 C64 118.7(11) . . ?
C67 C66 C63 122.2(9) . . ?
C71 C66 C63 121.8(9) . . ?
C71 C66 C67 116.0(9) . . ?
C68 C67 C66 122.7(9) . . ?
C67 C68 C69 118.8(10) . . ?
C68 C69 N8 118.9(10) . . ?
C70 C69 N8 121.1(9) . . ?
C70 C69 C68 119.9(10) . . ?
C69 C70 C71 120.7(10) . . ?
C70 C71 C66 121.7(10) . . ?
N9 C72 N8 110.9(8) . . ?
C74 C73 N9 110.9(9) . . ?
C73 C74 N8 106.2(9) . . ?
C76 C75 N7 106.9(8) . . ?
C75 C76 N6 110.1(7) . . ?
C4 C77 C78 121.0(9) . . ?
C4 C77 C80 122.8(7) . . ?
C78 C77 C80 115.5(10) . . ?
C79 C78 C77 121.5(10) . . ?
C2 C79 C78 118.1(8) . . ?
O19 C80 Cd1 56.9(5) . 2_656 ?
O19 C80 C77 118.4(9) . . ?
O20 C80 Cd1 64.4(5) . 2_656 ?
O20 C80 O19 121.3(9) . . ?
O20 C80 C77 120.3(7) . . ?
C77 C80 Cd1 175.0(7) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd1 3.4999(14) 2_656 ?
Cd1 O3 2.227(7) . ?
Cd1 O3 2.289(6) 2_656 ?
Cd1 O4 2.811(6) 2_656 ?
Cd1 O9 2.351(6) 1_545 ?
Cd1 O10 2.306(6) 1_545 ?
Cd1 O19 2.277(7) 2_656 ?
Cd1 O20 2.443(6) 2_656 ?
Cd1 C44 2.641(9) 1_545 ?
Cd1 C80 2.706(9) 2_656 ?
Cd2 O4 2.401(6) . ?
Cd2 O5 2.247(6) . ?
Cd2 O6 2.304(6) 2_556 ?
Cd2 O7 2.443(7) . ?
Cd2 N1 2.282(8) . ?
Cd2 N6 2.247(7) . ?
Cd3 O8 2.333(8) . ?
Cd3 O16 2.464(7) 2_675 ?
Cd3 O17 2.306(6) 2_675 ?
Cd3 O18 2.416(6) . ?
Cd3 N4 2.218(7) . ?
Cd3 N9 2.226(8) 1_574 ?
Cd4 Cd4 3.3846(13) 2_775 ?
Cd4 O1 2.308(7) 1_665 ?
Cd4 O2 2.413(7) 1_665 ?
Cd4 O11 2.304(7) . ?
Cd4 O11 2.416(6) 2_775 ?
Cd4 O12 2.329(5) . ?
Cd4 O15 2.314(5) 2_775 ?
Cd4 O16 2.471(6) 2_775 ?
Cd4 C16 2.702(10) 1_665 ?
Cd4 C45 2.792(8) 2_775 ?
O1 C16 1.260(11) . ?
O2 C16 1.245(12) . ?
O3 C17 1.294(10) . ?
O4 C17 1.228(10) . ?
O5 C18 1.257(10) . ?
O6 C18 1.271(11) . ?
O8 C35 1.256(11) . ?
O9 C44 1.276(11) . ?
O10 C44 1.245(11) . ?
O11 C45 1.229(10) . ?
O12 C46 1.287(11) . ?
O13 C54 1.316(12) . ?
O14 C54 1.186(11) . ?
O15 C46 1.237(11) . ?
O16 C45 1.254(10) . ?
O17 C35 1.245(11) . ?
O19 C80 1.264(10) . ?
O20 C80 1.253(12) . ?
O21 C1 1.304(13) . ?
O22 C1 1.199(11) . ?
N1 C19 1.303(14) . ?
N1 C58 1.348(13) . ?
N2 C19 1.362(12) . ?
N2 C20 1.403(12) . ?
N2 C57 1.370(14) . ?
N3 C29 1.441(11) . ?
N3 C32 1.351(11) . ?
N3 C34 1.376(12) . ?
N4 C32 1.291(12) . ?
N4 C33 1.377(12) . ?
C82 C37 1.387(12) . ?
C82 C49 1.393(12) . ?
N6 C59 1.309(9) . ?
N6 C76 1.374(12) . ?
N7 C59 1.349(11) . ?
N7 C60 1.424(10) . ?
N7 C75 1.366(10) . ?
N8 C69 1.428(12) . ?
N8 C72 1.342(12) . ?
N8 C74 1.377(12) . ?
N9 C72 1.320(11) . ?
N9 C73 1.364(12) . ?
C81 C5 1.378(12) . ?
C81 C9 1.402(10) . ?
C1 C2 1.495(13) . ?
C2 C3 1.382(12) . ?
C2 C79 1.370(14) . ?
C3 C4 1.392(12) . ?
C4 C5 1.505(11) . ?
C4 C77 1.371(13) . ?
C5 C6 1.370(14) . ?
C6 C7 1.398(12) . ?
C7 C8 1.347(12) . ?
C8 C9 1.390(12) . ?
C8 C18 1.484(10) . ?
C9 C10 1.501(11) . ?
C10 C11 1.386(13) . ?
C10 C15 1.373(12) . ?
C11 C12 1.403(12) . ?
C11 C17 1.487(12) . ?
C12 C13 1.376(12) . ?
C13 C14 1.384(13) . ?
C14 C15 1.393(12) . ?
C14 C16 1.486(13) . ?
C20 C21 1.380(15) . ?
C20 C25 1.366(14) . ?
C21 C22 1.392(15) . ?
C22 C23 1.372(15) . ?
C23 C24 1.354(15) . ?
C23 C26 1.461(14) . ?
C24 C25 1.385(15) . ?
C26 C27 1.392(13) . ?
C26 C31 1.385(16) . ?
C27 C28 1.373(13) . ?
C28 C29 1.354(13) . ?
C29 C30 1.364(14) . ?
C30 C31 1.373(15) . ?
C33 C34 1.338(12) . ?
C35 C36 1.489(14) . ?
C36 C37 1.419(13) . ?
C36 C51 1.361(12) . ?
C37 C38 1.483(12) . ?
C38 C39 1.406(10) . ?
C38 C43 1.379(12) . ?
C39 C40 1.389(12) . ?
C39 C45 1.496(11) . ?
C40 C41 1.374(13) . ?
C41 C42 1.389(11) . ?
C42 C43 1.375(12) . ?
C42 C44 1.488(12) . ?
C46 C47 1.514(12) . ?
C47 C48 1.391(11) . ?
C47 C56 1.385(14) . ?
C48 C49 1.482(13) . ?
C48 C52 1.392(11) . ?
C49 C50 1.401(13) . ?
C50 C51 1.394(14) . ?
C52 C53 1.384(13) . ?
C53 C54 1.495(12) . ?
C53 C55 1.392(12) . ?
C55 C56 1.370(12) . ?
C57 C58 1.314(14) . ?
C60 C61 1.381(14) . ?
C60 C65 1.346(13) . ?
C61 C62 1.371(12) . ?
C62 C63 1.377(13) . ?
C63 C64 1.377(15) . ?
C63 C66 1.475(13) . ?
C64 C65 1.396(13) . ?
C66 C67 1.391(15) . ?
C66 C71 1.389(14) . ?
C67 C68 1.356(13) . ?
C68 C69 1.405(14) . ?
C69 C70 1.330(15) . ?
C70 C71 1.375(14) . ?
C73 C74 1.320(14) . ?
C75 C76 1.324(13) . ?
C77 C78 1.379(12) . ?
C77 C80 1.522(13) . ?
C78 C79 1.371(13) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O3 C17 O4 10.5(9) 2_656 . . . ?
Cd1 O3 C17 O4 -124.0(9) . . . . ?
Cd1 O3 C17 C11 -169.3(6) 2_656 . . . ?
Cd1 O3 C17 C11 56.2(12) . . . . ?
Cd1 O4 C17 O3 -8.3(7) 2_656 . . . ?
Cd1 O4 C17 C11 171.5(7) 2_656 . . . ?
Cd1 O9 C44 O10 -18.4(10) 1_565 . . . ?
Cd1 O9 C44 C42 158.3(8) 1_565 . . . ?
Cd1 O10 C44 O9 18.8(10) 1_565 . . . ?
Cd1 O10 C44 C42 -157.9(8) 1_565 . . . ?
Cd1 O19 C80 O20 3.1(10) 2_656 . . . ?
Cd1 O19 C80 C77 -177.8(7) 2_656 . . . ?
Cd1 O20 C80 O19 -2.9(10) 2_656 . . . ?
Cd1 O20 C80 C77 178.1(8) 2_656 . . . ?
Cd2 O4 C17 O3 162.1(5) . . . . ?
Cd2 O4 C17 C11 -18.1(11) . . . . ?
Cd2 O5 C18 O6 132.4(8) . . . . ?
Cd2 O5 C18 C8 -44.8(12) . . . . ?
Cd2 O6 C18 O5 -28.4(10) 2_556 . . . ?
Cd2 O6 C18 C8 148.9(6) 2_556 . . . ?
Cd2 N1 C19 N2 -169.4(7) . . . . ?
Cd2 N1 C58 C57 171.2(9) . . . . ?
Cd2 N6 C59 N7 -174.5(6) . . . . ?
Cd2 N6 C76 C75 173.8(7) . . . . ?
Cd3 O8 C35 O17 -22.9(11) . . . . ?
Cd3 O8 C35 C36 151.5(7) . . . . ?
Cd3 O16 C45 Cd4 156.9(6) 2_675 . . 2_775 ?
Cd3 O16 C45 O11 152.5(6) 2_675 . . . ?
Cd3 O16 C45 C39 -26.7(10) 2_675 . . . ?
Cd3 O17 C35 O8 134.4(9) 2_675 . . . ?
Cd3 O17 C35 C36 -40.0(14) 2_675 . . . ?
Cd3 N4 C32 N3 172.4(5) . . . . ?
Cd3 N4 C33 C34 -172.8(5) . . . . ?
Cd3 N9 C72 N8 167.2(8) 1_536 . . . ?
Cd3 N9 C73 C74 -169.8(8) 1_536 . . . ?
Cd4 O1 C16 O2 -10.9(9) 1_445 . . . ?
Cd4 O1 C16 C14 167.2(7) 1_445 . . . ?
Cd4 O2 C16 O1 10.4(8) 1_445 . . . ?
Cd4 O2 C16 C14 -167.7(7) 1_445 . . . ?
Cd4 O11 C45 Cd4 110(2) . . . 2_775 ?
Cd4 O11 C45 O16 114.6(19) . . . . ?
Cd4 O11 C45 O16 4.5(9) 2_775 . . . ?
Cd4 O11 C45 C39 -176.3(7) 2_775 . . . ?
Cd4 O11 C45 C39 -66(2) . . . . ?
Cd4 O12 C46 O15 2.9(14) . . . . ?
Cd4 O12 C46 C47 -176.7(5) . . . . ?
Cd4 O15 C46 O12 -5.3(14) 2_775 . . . ?
Cd4 O15 C46 C47 174.3(5) 2_775 . . . ?
Cd4 O16 C45 O11 -4.4(8) 2_775 . . . ?
Cd4 O16 C45 C39 176.4(7) 2_775 . . . ?
O8 C35 C36 C37 137.3(9) . . . . ?
O8 C35 C36 C51 -46.0(13) . . . . ?
O12 C46 C47 C48 -114.4(10) . . . . ?
O12 C46 C47 C56 68.6(11) . . . . ?
O15 C46 C47 C48 65.9(11) . . . . ?
O15 C46 C47 C56 -111.0(10) . . . . ?
O17 C35 C36 C37 -48.1(12) . . . . ?
O17 C35 C36 C51 128.6(10) . . . . ?
O21 C1 C2 C3 5.0(14) . . . . ?
O21 C1 C2 C79 -174.0(10) . . . . ?
O22 C1 C2 C3 -174.8(11) . . . . ?
O22 C1 C2 C79 6.2(16) . . . . ?
N2 C20 C21 C22 -178.6(10) . . . . ?
N2 C20 C25 C24 -179.2(11) . . . . ?
N2 C57 C58 N1 -0.9(16) . . . . ?
N3 C29 C30 C31 -177.8(10) . . . . ?
N4 C33 C34 N3 -0.9(9) . . . . ?
C82 C37 C38 C39 -58.8(12) . . . . ?
C82 C37 C38 C43 118.6(9) . . . . ?
C82 C49 C50 C51 -1.9(12) . . . . ?
N7 C60 C61 C62 176.9(10) . . . . ?
N7 C60 C65 C64 -174.7(11) . . . . ?
N7 C75 C76 N6 1.8(12) . . . . ?
N8 C69 C70 C71 -179.4(14) . . . . ?
N9 C73 C74 N8 2.4(15) . . . . ?
C81 C5 C6 C7 -2.3(15) . . . . ?
C81 C9 C10 C11 -61.7(10) . . . . ?
C81 C9 C10 C15 121.8(9) . . . . ?
C1 C2 C3 C4 179.3(8) . . . . ?
C1 C2 C79 C78 179.4(9) . . . . ?
C2 C3 C4 C5 -174.9(9) . . . . ?
C2 C3 C4 C77 3.1(13) . . . . ?
C3 C2 C79 C78 0.4(15) . . . . ?
C3 C4 C5 C81 -131.6(10) . . . . ?
C3 C4 C5 C6 49.3(12) . . . . ?
C3 C4 C77 C78 -3.2(14) . . . . ?
C3 C4 C77 C80 -173.1(8) . . . . ?
C4 C5 C6 C7 176.8(9) . . . . ?
C4 C77 C78 C79 2.0(16) . . . . ?
C4 C77 C80 O19 37.2(13) . . . . ?
C4 C77 C80 O20 -143.7(10) . . . . ?
C5 C81 C9 C8 -1.7(12) . . . . ?
C5 C81 C9 C10 -179.8(8) . . . . ?
C5 C4 C77 C78 174.8(9) . . . . ?
C5 C4 C77 C80 4.9(14) . . . . ?
C5 C6 C7 C8 -2.1(16) . . . . ?
C6 C7 C8 C9 4.6(15) . . . . ?
C6 C7 C8 C18 -169.2(9) . . . . ?
C7 C8 C9 C81 -2.7(13) . . . . ?
C7 C8 C9 C10 175.4(8) . . . . ?
C7 C8 C18 O5 131.4(10) . . . . ?
C7 C8 C18 O6 -46.0(12) . . . . ?
C8 C9 C10 C11 120.2(9) . . . . ?
C8 C9 C10 C15 -56.2(10) . . . . ?
C9 C81 C5 C4 -174.9(8) . . . . ?
C9 C81 C5 C6 4.2(13) . . . . ?
C9 C8 C18 O5 -42.5(12) . . . . ?
C9 C8 C18 O6 140.2(9) . . . . ?
C9 C10 C11 C12 -178.9(7) . . . . ?
C9 C10 C11 C17 -5.6(11) . . . . ?
C9 C10 C15 C14 176.8(7) . . . . ?
C10 C11 C12 C13 3.0(12) . . . . ?
C10 C11 C17 O3 114.6(9) . . . . ?
C10 C11 C17 O4 -65.2(10) . . . . ?
C11 C10 C15 C14 0.2(11) . . . . ?
C11 C12 C13 C14 -1.3(12) . . . . ?
C12 C11 C17 O3 -72.0(9) . . . . ?
C12 C11 C17 O4 108.2(10) . . . . ?
C12 C13 C14 C15 -0.8(12) . . . . ?
C12 C13 C14 C16 179.6(8) . . . . ?
C13 C14 C15 C10 1.4(11) . . . . ?
C13 C14 C16 Cd4 79(4) . . . 1_445 ?
C13 C14 C16 O1 1.6(12) . . . . ?
C13 C14 C16 O2 179.7(8) . . . . ?
C15 C10 C11 C12 -2.4(11) . . . . ?
C15 C10 C11 C17 170.9(7) . . . . ?
C15 C14 C16 Cd4 -100(4) . . . 1_445 ?
C15 C14 C16 O1 -178.0(7) . . . . ?
C15 C14 C16 O2 0.1(12) . . . . ?
C16 C14 C15 C10 -179.0(7) . . . . ?
C17 C11 C12 C13 -170.4(7) . . . . ?
C18 C8 C9 C81 170.9(8) . . . . ?
C18 C8 C9 C10 -11.0(12) . . . . ?
C19 N1 C58 C57 -0.6(14) . . . . ?
C19 N2 C20 C21 -4.3(17) . . . . ?
C19 N2 C20 C25 177.2(12) . . . . ?
C19 N2 C57 C58 2.0(15) . . . . ?
C20 N2 C19 N1 -178.7(9) . . . . ?
C20 N2 C57 C58 178.0(11) . . . . ?
C20 C21 C22 C23 -2.5(19) . . . . ?
C21 C20 C25 C24 2.2(19) . . . . ?
C21 C22 C23 C24 2.6(18) . . . . ?
C21 C22 C23 C26 -177.6(11) . . . . ?
C22 C23 C24 C25 -0.3(19) . . . . ?
C22 C23 C26 C27 -156.9(11) . . . . ?
C22 C23 C26 C31 27.0(17) . . . . ?
C23 C24 C25 C20 -2(2) . . . . ?
C23 C26 C27 C28 -178.8(9) . . . . ?
C23 C26 C31 C30 178.1(11) . . . . ?
C24 C23 C26 C27 22.8(17) . . . . ?
C24 C23 C26 C31 -153.3(12) . . . . ?
C25 C20 C21 C22 0.0(17) . . . . ?
C26 C23 C24 C25 179.9(12) . . . . ?
C26 C27 C28 C29 2.1(15) . . . . ?
C27 C26 C31 C30 1.8(18) . . . . ?
C27 C28 C29 N3 176.9(8) . . . . ?
C27 C28 C29 C30 -0.7(15) . . . . ?
C28 C29 C30 C31 -0.1(17) . . . . ?
C29 N3 C32 N4 -177.7(7) . . . . ?
C29 N3 C34 C33 178.8(8) . . . . ?
C29 C30 C31 C26 0(2) . . . . ?
C31 C26 C27 C28 -2.6(16) . . . . ?
C32 N3 C29 C28 -25.7(13) . . . . ?
C32 N3 C29 C30 151.9(9) . . . . ?
C32 N3 C34 C33 -0.2(9) . . . . ?
C32 N4 C33 C34 1.7(9) . . . . ?
C33 N4 C32 N3 -1.8(9) . . . . ?
C34 N3 C29 C28 155.5(8) . . . . ?
C34 N3 C29 C30 -27.0(13) . . . . ?
C34 N3 C32 N4 1.3(9) . . . . ?
C35 C36 C37 C82 174.4(7) . . . . ?
C35 C36 C37 C38 -8.1(12) . . . . ?
C35 C36 C51 C50 -170.8(9) . . . . ?
C36 C37 C38 C39 123.8(9) . . . . ?
C36 C37 C38 C43 -58.8(12) . . . . ?
C37 C82 C49 C48 -175.9(7) . . . . ?
C37 C82 C49 C50 5.3(12) . . . . ?
C37 C36 C51 C50 6.0(14) . . . . ?
C37 C38 C39 C40 177.2(9) . . . . ?
C37 C38 C39 C45 -7.0(14) . . . . ?
C37 C38 C43 C42 -179.1(9) . . . . ?
C38 C39 C40 C41 2.4(15) . . . . ?
C38 C39 C45 O11 123.7(10) . . . . ?
C38 C39 C45 O16 -57.1(12) . . . . ?
C39 C38 C43 C42 -1.6(14) . . . . ?
C39 C40 C41 C42 -2.7(16) . . . . ?
C40 C39 C45 O11 -60.4(12) . . . . ?
C40 C39 C45 O16 118.8(10) . . . . ?
C40 C41 C42 C43 0.9(15) . . . . ?
C40 C41 C42 C44 179.9(9) . . . . ?
C41 C42 C43 C38 1.3(15) . . . . ?
C41 C42 C44 Cd1 105(2) . . . 1_565 ?
C41 C42 C44 O9 14.2(15) . . . . ?
C41 C42 C44 O10 -169.1(10) . . . . ?
C43 C38 C39 C40 -0.2(14) . . . . ?
C43 C38 C39 C45 175.6(8) . . . . ?
C43 C42 C44 Cd1 -76(2) . . . 1_565 ?
C43 C42 C44 O9 -166.8(9) . . . . ?
C43 C42 C44 O10 9.9(15) . . . . ?
C44 C42 C43 C38 -177.7(9) . . . . ?
C45 C39 C40 C41 -173.5(9) . . . . ?
C46 C47 C48 C49 1.7(13) . . . . ?
C46 C47 C48 C52 -177.8(8) . . . . ?
C46 C47 C56 C55 174.1(8) . . . . ?
C47 C48 C49 C82 38.2(12) . . . . ?
C47 C48 C49 C50 -143.1(8) . . . . ?
C47 C48 C52 C53 2.4(12) . . . . ?
C48 C47 C56 C55 -3.0(14) . . . . ?
C48 C49 C50 C51 179.3(7) . . . . ?
C48 C52 C53 C54 179.9(8) . . . . ?
C48 C52 C53 C55 0.0(14) . . . . ?
C49 C82 C37 C36 -3.1(12) . . . . ?
C49 C82 C37 C38 179.5(7) . . . . ?
C49 C48 C52 C53 -177.1(9) . . . . ?
C49 C50 C51 C36 -3.9(14) . . . . ?
C51 C36 C37 C82 -2.5(12) . . . . ?
C51 C36 C37 C38 175.0(8) . . . . ?
C52 C48 C49 C82 -142.4(8) . . . . ?
C52 C48 C49 C50 36.4(11) . . . . ?
C52 C53 C54 O13 -169.3(9) . . . . ?
C52 C53 C54 O14 10.5(15) . . . . ?
C52 C53 C55 C56 -3.9(14) . . . . ?
C53 C55 C56 C47 5.5(15) . . . . ?
C54 C53 C55 C56 176.2(9) . . . . ?
C55 C53 C54 O13 10.5(14) . . . . ?
C55 C53 C54 O14 -169.7(11) . . . . ?
C56 C47 C48 C49 178.6(9) . . . . ?
C56 C47 C48 C52 -0.9(12) . . . . ?
C57 N2 C19 N1 -2.6(14) . . . . ?
C57 N2 C20 C21 -179.4(12) . . . . ?
C57 N2 C20 C25 2.0(18) . . . . ?
C58 N1 C19 N2 2.0(13) . . . . ?
C59 N6 C76 C75 -1.8(12) . . . . ?
C59 N7 C60 C61 -148.3(10) . . . . ?
C59 N7 C60 C65 31.5(16) . . . . ?
C59 N7 C75 C76 -1.1(12) . . . . ?
C60 N7 C59 N6 174.8(9) . . . . ?
C60 N7 C75 C76 -175.7(10) . . . . ?
C60 C61 C62 C63 -1.8(18) . . . . ?
C61 C60 C65 C64 5.1(19) . . . . ?
C61 C62 C63 C64 4.0(19) . . . . ?
C61 C62 C63 C66 -177.3(11) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C62 C63 C66 C67 -26(2) . . . . ?
C62 C63 C66 C71 150.4(14) . . . . ?
C63 C64 C65 C60 -3(2) . . . . ?
C63 C66 C67 C68 179.4(13) . . . . ?
C63 C66 C71 C70 -179.2(14) . . . . ?
C64 C63 C66 C67 152.2(14) . . . . ?
C64 C63 C66 C71 -31(2) . . . . ?
C65 C60 C61 C62 -2.9(17) . . . . ?
C66 C63 C64 C65 179.6(12) . . . . ?
C66 C67 C68 C69 -2(2) . . . . ?
C67 C66 C71 C70 -2(2) . . . . ?
C67 C68 C69 N8 179.6(12) . . . . ?
C67 C68 C69 C70 2(2) . . . . ?
C68 C69 C70 C71 -2(2) . . . . ?
C69 N8 C72 N9 -177.3(11) . . . . ?
C69 N8 C74 C73 177.2(12) . . . . ?
C69 C70 C71 C66 2(3) . . . . ?
C71 C66 C67 C68 2(2) . . . . ?
C72 N8 C69 C68 10(2) . . . . ?
C72 N8 C69 C70 -172.5(14) . . . . ?
C72 N8 C74 C73 -3.3(14) . . . . ?
C72 N9 C73 C74 -0.5(14) . . . . ?
C73 N9 C72 N8 -1.7(13) . . . . ?
C74 N8 C69 C68 -170.8(13) . . . . ?
C74 N8 C69 C70 7(2) . . . . ?
C74 N8 C72 N9 3.1(14) . . . . ?
C75 N7 C59 N6 0.0(12) . . . . ?
C75 N7 C60 C61 25.3(16) . . . . ?
C75 N7 C60 C65 -154.8(12) . . . . ?
C76 N6 C59 N7 1.0(11) . . . . ?
C77 C4 C5 C81 50.4(13) . . . . ?
C77 C4 C5 C6 -128.7(10) . . . . ?
C77 C78 C79 C2 -0.5(16) . . . . ?
C78 C77 C80 O19 -133.2(10) . . . . ?
C78 C77 C80 O20 45.8(14) . . . . ?
C79 C2 C3 C4 -1.8(15) . . . . ?
C80 C77 C78 C79 172.6(9) . . . . ?
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 0.500 0.500 662 147 ' '
2 0.500 0.500 0.000 589 132 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7801(18)
2 0.2199(18)
