#------------------------------------------------------------------------------
#$Date: 2021-07-01 11:31:43 +0300 (Thu, 01 Jul 2021) $
#$Revision: 266861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563834.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_1563834
loop_
_publ_author_name
'Sun, Shaowen'
'Sun, Yingying'
'Guo, Huadong'
'Fu, Xirao'
'Guo, Mingming'
'Liu, Siyu'
'Guo, Xianmin'
'Zhang, Liang'
'Alexandrov, Eugeny V.'
_publ_section_title
;
 Construction of Cd(II) coordination polymers from a fluorene-based
 bisimidazole ligand and polycarboxylic acids: syntheses, structures and
 properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              165
_journal_page_last               172
_journal_paper_doi               10.1016/j.ica.2018.08.018
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C74 H60 Cd2 N8 O8'
_chemical_formula_sum            'C74 H60 Cd2 N8 O8'
_chemical_formula_weight         1414.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5881(10)
_cell_length_b                   16.9272(6)
_cell_length_c                   21.7201(8)
_cell_measurement_reflns_used    22301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      0.83
_cell_volume                     8974.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65702
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.83
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         22301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                16543
_reflns_number_total             22301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-483-165.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43637(10) 0.17319(14) 0.99604(11) 0.0243(5) Uani 1 1 d . . .
H1 H 0.4398 0.1264 1.0193 0.029 Uiso 1 1 calc R . .
C2 C 0.43128(10) 0.25493(14) 0.91855(11) 0.0227(5) Uani 1 1 d . . .
H2 H 0.4304 0.2759 0.8787 0.027 Uiso 1 1 calc R . .
C3 C 0.42962(11) 0.24567(14) 1.01874(11) 0.0261(5) Uani 1 1 d . . .
H3 H 0.4275 0.2578 1.0597 0.031 Uiso 1 1 calc R . .
C4 C 0.42275(9) 0.38249(13) 0.97053(10) 0.0187(4) Uani 1 1 d . . .
C5 C 0.45087(9) 0.42239(13) 1.02688(10) 0.0188(4) Uani 1 1 d . . .
H5 H 0.4715 0.3942 1.0627 0.023 Uiso 1 1 calc R . .
C6 C 0.44809(9) 0.50426(13) 1.02943(10) 0.0182(4) Uani 1 1 d . . .
H6 H 0.4661 0.5314 1.0670 0.022 Uiso 1 1 calc R . .
C7 C 0.41784(9) 0.54483(13) 0.97461(10) 0.0180(4) Uani 1 1 d . . .
C8 C 0.38958(9) 0.50396(13) 0.91794(10) 0.0206(5) Uani 1 1 d . . .
C9 C 0.39176(10) 0.42265(13) 0.91541(11) 0.0210(5) Uani 1 1 d . . .
H9 H 0.3731 0.3953 0.8781 0.025 Uiso 1 1 calc R . .
C10 C 0.35888(10) 0.56203(14) 0.86501(11) 0.0254(5) Uani 1 1 d . . .
C11 C 0.37743(9) 0.64064(13) 0.89823(11) 0.0212(5) Uani 1 1 d . . .
C12 C 0.36619(10) 0.71582(14) 0.87218(11) 0.0238(5) Uani 1 1 d . . .
H12 H 0.3442 0.7233 0.8299 0.029 Uiso 1 1 calc R . .
C13 C 0.38894(9) 0.77983(13) 0.91158(11) 0.0217(5) Uani 1 1 d . . .
C14 C 0.42140(9) 0.76969(14) 0.97557(11) 0.0229(5) Uani 1 1 d . . .
H14 H 0.4356 0.8135 1.0010 0.027 Uiso 1 1 calc R . .
C15 C 0.43241(9) 0.69421(13) 1.00109(11) 0.0202(5) Uani 1 1 d . . .
H15 H 0.4540 0.6868 1.0435 0.024 Uiso 1 1 calc R . .
C16 C 0.41064(9) 0.62997(13) 0.96214(10) 0.0178(4) Uani 1 1 d . . .
C17 C 0.33424(10) 0.88730(15) 0.84009(12) 0.0291(6) Uani 1 1 d . . .
H17 H 0.3016 0.8606 0.8213 0.035 Uiso 1 1 calc R . .
C18 C 0.34623(10) 0.96255(15) 0.82905(12) 0.0291(6) Uani 1 1 d . . .
H18 H 0.3224 0.9972 0.8010 0.035 Uiso 1 1 calc R . .
C19 C 0.41836(10) 0.91644(14) 0.89864(12) 0.0248(5) Uani 1 1 d . . .
H19 H 0.4534 0.9120 0.9275 0.030 Uiso 1 1 calc R . .
C20 C 0.37498(13) 0.55324(15) 0.80224(11) 0.0363(7) Uani 1 1 d . . .
H20A H 0.3630 0.5018 0.7837 0.044 Uiso 1 1 calc R . .
H20B H 0.3553 0.5927 0.7717 0.044 Uiso 1 1 calc R . .
C21 C 0.43532(14) 0.5615(2) 0.81002(14) 0.0488(8) Uani 1 1 d . . .
H21A H 0.4415 0.5552 0.7688 0.073 Uiso 1 1 calc R . .
H21B H 0.4553 0.5217 0.8392 0.073 Uiso 1 1 calc R . .
H21C H 0.4476 0.6129 0.8270 0.073 Uiso 1 1 calc R . .
C22 C 0.29615(11) 0.55178(16) 0.84927(14) 0.0384(7) Uani 1 1 d . . .
H22A H 0.2783 0.5897 0.8161 0.046 Uiso 1 1 calc R . .
H22B H 0.2864 0.4994 0.8313 0.046 Uiso 1 1 calc R . .
C23 C 0.27330(11) 0.56200(18) 0.90581(16) 0.0430(7) Uani 1 1 d . . .
H23A H 0.2343 0.5546 0.8913 0.065 Uiso 1 1 calc R . .
H23B H 0.2815 0.6142 0.9233 0.065 Uiso 1 1 calc R . .
H23C H 0.2896 0.5237 0.9385 0.065 Uiso 1 1 calc R . .
C24 C 0.38436(13) 0.11964(18) 0.74052(13) 0.0379(7) Uani 1 1 d . . .
C25 C 0.34656(11) 0.12833(17) 0.67223(12) 0.0326(6) Uani 1 1 d . . .
C26 C 0.36356(11) 0.09993(19) 0.62218(13) 0.0375(7) Uani 1 1 d . . .
H26 H 0.3985 0.0786 0.6305 0.045 Uiso 1 1 calc R . .
C27 C 0.32905(10) 0.10288(18) 0.55953(12) 0.0326(6) Uani 1 1 d . . .
H27 H 0.3412 0.0838 0.5261 0.039 Uiso 1 1 calc R . .
C28 C 0.27655(10) 0.13398(16) 0.54583(12) 0.0270(5) Uani 1 1 d . . .
C29 C 0.25985(12) 0.16275(16) 0.59657(12) 0.0336(6) Uani 1 1 d . . .
H29 H 0.2249 0.1838 0.5885 0.040 Uiso 1 1 calc R . .
C30 C 0.29468(13) 0.16045(16) 0.65919(13) 0.0366(6) Uani 1 1 d . . .
H30 H 0.2831 0.1807 0.6927 0.044 Uiso 1 1 calc R . .
C31 C 0.23976(10) 0.13241(16) 0.47832(12) 0.0274(5) Uani 1 1 d . . .
C32 C 0.26013(10) 0.14843(16) 0.42668(12) 0.0285(5) Uani 1 1 d . . .
H32 H 0.2964 0.1641 0.4349 0.034 Uiso 1 1 calc R . .
C33 C 0.22709(11) 0.14127(15) 0.36362(12) 0.0282(5) Uani 1 1 d . . .
H33 H 0.2412 0.1525 0.3298 0.034 Uiso 1 1 calc R . .
C34 C 0.17301(10) 0.11732(15) 0.35061(11) 0.0261(5) Uani 1 1 d . . .
C35 C 0.15212(11) 0.10321(18) 0.40114(12) 0.0343(6) Uani 1 1 d . . .
H35 H 0.1156 0.0887 0.3927 0.041 Uiso 1 1 calc R . .
C36 C 0.18515(10) 0.11050(18) 0.46471(12) 0.0326(6) Uani 1 1 d . . .
H36 H 0.1706 0.1006 0.4983 0.039 Uiso 1 1 calc R . .
C37 C 0.13809(11) 0.10402(16) 0.28230(12) 0.0292(6) Uani 1 1 d . . .
C38 C 0.55693(10) 0.06432(15) 0.90579(12) 0.0262(5) Uani 1 1 d . . .
C39 C 0.61832(10) 0.05767(15) 0.93074(12) 0.0261(5) Uani 1 1 d . . .
C40 C 0.65190(11) 0.08632(18) 0.89609(13) 0.0342(6) Uani 1 1 d . . .
H40 H 0.6364 0.1081 0.8554 0.041 Uiso 1 1 calc R . .
C41 C 0.70855(11) 0.08265(17) 0.92179(13) 0.0334(6) Uani 1 1 d . . .
H41 H 0.7306 0.1001 0.8974 0.040 Uiso 1 1 calc R . .
C42 C 0.73286(10) 0.05299(16) 0.98399(12) 0.0273(5) Uani 1 1 d . . .
C43 C 0.69847(11) 0.02443(17) 1.01796(13) 0.0341(6) Uani 1 1 d . . .
H43 H 0.7137 0.0046 1.0594 0.041 Uiso 1 1 calc R . .
C44 C 0.64240(11) 0.02500(17) 0.99132(13) 0.0312(6) Uani 1 1 d . . .
H44 H 0.6204 0.0033 1.0141 0.037 Uiso 1 1 calc R . .
C45 C 0.79312(10) 0.05248(15) 1.01413(12) 0.0270(5) Uani 1 1 d . . .
C46 C 0.82904(10) 0.03664(15) 0.97788(11) 0.0252(5) Uani 1 1 d . . .
H46 H 0.8151 0.0283 0.9336 0.030 Uiso 1 1 calc R . .
C47 C 0.88468(10) 0.03333(15) 1.00740(11) 0.0240(5) Uani 1 1 d . . .
H47 H 0.9079 0.0208 0.9831 0.029 Uiso 1 1 calc R . .
C48 C 0.90669(10) 0.04862(15) 1.07335(11) 0.0267(5) Uani 1 1 d . . .
C49 C 0.87129(12) 0.06544(19) 1.10924(13) 0.0391(7) Uani 1 1 d . . .
H49 H 0.8854 0.0765 1.1531 0.047 Uiso 1 1 calc R . .
C50 C 0.81532(12) 0.06579(19) 1.08017(13) 0.0386(7) Uani 1 1 d . . .
H50 H 0.7921 0.0751 1.1051 0.046 Uiso 1 1 calc R . .
C51 C 0.96752(11) 0.04701(16) 1.10510(11) 0.0279(5) Uani 1 1 d . . .
C52 C 1.09878(10) -0.11315(14) 1.12837(11) 0.0218(5) Uani 1 1 d . . .
H52 H 1.0629 -0.1163 1.1015 0.026 Uiso 1 1 calc R . .
C53 C 1.17388(11) -0.06993(15) 1.19519(12) 0.0298(6) Uani 1 1 d . . .
H53 H 1.1991 -0.0366 1.2229 0.036 Uiso 1 1 calc R . .
C54 C 1.18400(10) -0.14512(15) 1.18107(12) 0.0292(6) Uani 1 1 d . . .
H54 H 1.2166 -0.1729 1.1971 0.035 Uiso 1 1 calc R . .
C55 C 1.12485(10) -0.24888(13) 1.10976(11) 0.0217(5) Uani 1 1 d . . .
C56 C 1.09290(10) -0.25621(14) 1.04541(11) 0.0225(5) Uani 1 1 d . . .
H56 H 1.0808 -0.2113 1.0205 0.027 Uiso 1 1 calc R . .
C57 C 1.07930(10) -0.33054(14) 1.01889(11) 0.0223(5) Uani 1 1 d . . .
H57 H 1.0579 -0.3360 0.9761 0.027 Uiso 1 1 calc R . .
C58 C 1.09792(9) -0.39696(13) 1.05691(11) 0.0192(4) Uani 1 1 d . . .
C59 C 1.13017(9) -0.38874(14) 1.12121(11) 0.0206(5) Uani 1 1 d . . .
C60 C 1.14430(9) -0.31495(14) 1.14803(11) 0.0217(5) Uani 1 1 d . . .
H60 H 1.1662 -0.3095 1.1905 0.026 Uiso 1 1 calc R . .
C61 C 1.14423(10) -0.46813(13) 1.15456(11) 0.0230(5) Uani 1 1 d . . .
C62 C 1.11598(9) -0.52395(13) 1.09913(11) 0.0199(5) Uani 1 1 d . . .
C63 C 1.08860(9) -0.48130(13) 1.04309(11) 0.0191(4) Uani 1 1 d . . .
C64 C 1.05898(9) -0.52169(13) 0.98798(11) 0.0200(5) Uani 1 1 d . . .
H64 H 1.0417 -0.4941 0.9503 0.024 Uiso 1 1 calc R . .
C65 C 1.05522(9) -0.60361(14) 0.98930(11) 0.0206(5) Uani 1 1 d . . .
H65 H 1.0347 -0.6309 0.9529 0.025 Uiso 1 1 calc R . .
C66 C 1.08239(9) -0.64458(13) 1.04557(11) 0.0194(4) Uani 1 1 d . . .
C67 C 1.11302(10) -0.60493(14) 1.10095(11) 0.0220(5) Uani 1 1 d . . .
H67 H 1.1310 -0.6327 1.1383 0.026 Uiso 1 1 calc R . .
C68 C 1.20600(11) -0.48208(16) 1.18003(14) 0.0361(7) Uani 1 1 d . . .
H68A H 1.2210 -0.4484 1.2173 0.043 Uiso 1 1 calc R . .
H68B H 1.2124 -0.5364 1.1945 0.043 Uiso 1 1 calc R . .
C69 C 1.23678(12) -0.46633(19) 1.13120(18) 0.0490(8) Uani 1 1 d . . .
H69A H 1.2751 -0.4764 1.1508 0.073 Uiso 1 1 calc R . .
H69B H 1.2316 -0.4122 1.1174 0.073 Uiso 1 1 calc R . .
H69C H 1.2230 -0.5005 1.0946 0.073 Uiso 1 1 calc R . .
C70 C 1.11955(11) -0.47589(15) 1.21101(11) 0.0305(6) Uani 1 1 d . . .
H70A H 1.1289 -0.5275 1.2306 0.037 Uiso 1 1 calc R . .
H70B H 1.1364 -0.4366 1.2434 0.037 Uiso 1 1 calc R . .
C71 C 1.05789(12) -0.46595(17) 1.19214(13) 0.0361(6) Uani 1 1 d . . .
H71A H 1.0458 -0.4716 1.2297 0.054 Uiso 1 1 calc R . .
H71B H 1.0407 -0.5055 1.1610 0.054 Uiso 1 1 calc R . .
H71C H 1.0481 -0.4145 1.1738 0.054 Uiso 1 1 calc R . .
C72 C 1.05123(11) -0.85110(15) 1.02121(12) 0.0296(6) Uani 1 1 d . . .
H72 H 1.0356 -0.8959 0.9982 0.036 Uiso 1 1 calc R . .
C73 C 1.04960(11) -0.77777(15) 0.99646(12) 0.0297(6) Uani 1 1 d . . .
H73 H 1.0331 -0.7630 0.9538 0.036 Uiso 1 1 calc R . .
C74 C 1.09495(10) -0.77548(14) 1.09992(12) 0.0246(5) Uani 1 1 d . . .
H74 H 1.1152 -0.7576 1.1406 0.030 Uiso 1 1 calc R . .
N1 N 0.43737(8) 0.17939(11) 0.93293(9) 0.0223(4) Uani 1 1 d . . .
N2 N 0.42652(8) 0.29844(11) 0.96877(9) 0.0188(4) Uani 1 1 d . . .
N3 N 0.38087(8) 0.85791(11) 0.88530(10) 0.0234(4) Uani 1 1 d . . .
N4 N 0.39897(8) 0.98060(12) 0.86549(10) 0.0256(4) Uani 1 1 d . . .
N5 N 1.12030(8) -0.05008(11) 1.16230(10) 0.0237(4) Uani 1 1 d . . .
N6 N 1.13560(8) -0.17248(11) 1.13761(9) 0.0218(4) Uani 1 1 d . . .
N7 N 1.07723(8) -0.72865(11) 1.04676(9) 0.0215(4) Uani 1 1 d . . .
N8 N 1.07986(9) -0.84912(12) 1.08649(10) 0.0260(4) Uani 1 1 d . . .
O1 O 0.37082(12) 0.15013(14) 0.78543(10) 0.0655(8) Uani 1 1 d . . .
O2 O 0.42678(9) 0.07940(18) 0.75028(10) 0.0608(8) Uani 1 1 d . . .
O3 O 0.15640(9) 0.12093(13) 0.23676(9) 0.0471(6) Uani 1 1 d . . .
O4 O 0.09170(8) 0.07380(17) 0.27268(9) 0.0539(7) Uani 1 1 d . . .
O5 O 0.53706(7) 0.11371(13) 0.86184(9) 0.0372(5) Uani 1 1 d . . .
O6 O 0.52830(7) 0.02320(12) 0.93089(10) 0.0366(5) Uani 1 1 d . . .
O7 O 0.99718(7) 0.00495(10) 1.08150(8) 0.0276(4) Uani 1 1 d . . .
O8 O 0.98608(8) 0.08931(13) 1.15475(9) 0.0397(5) Uani 1 1 d . . .
Cd1 Cd 0.448261(7) 0.089391(10) 0.861171(8) 0.01983(5) Uani 1 1 d . . .
Cd2 Cd 1.075881(7) 0.063198(10) 1.163493(8) 0.02173(5) 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
C3 C1 N1 109.6(2) . .
C3 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
N1 C2 N2 111.8(2) . .
N1 C2 H2 124.1 . .
N2 C2 H2 124.1 . .
C1 C3 N2 106.4(2) . .
C1 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
C5 C4 C9 121.8(2) . .
C5 C4 N2 119.02(19) . .
C9 C4 N2 119.2(2) . .
C6 C5 C4 119.9(2) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 118.7(2) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C6 C7 C8 120.9(2) . .
C6 C7 C16 130.5(2) . .
C8 C7 C16 108.55(19) . .
C9 C8 C7 120.6(2) . .
C9 C8 C10 128.8(2) . .
C7 C8 C10 110.65(19) . .
C8 C9 C4 118.1(2) . .
C8 C9 H9 121.0 . .
C4 C9 H9 121.0 . .
C11 C10 C8 100.84(18) . .
C11 C10 C20 112.0(2) . .
C8 C10 C20 112.7(2) . .
C11 C10 C22 111.0(2) . .
C8 C10 C22 110.9(2) . .
C20 C10 C22 109.1(2) . .
C12 C11 C16 120.7(2) . .
C12 C11 C10 127.8(2) . .
C16 C11 C10 111.50(19) . .
C11 C12 C13 117.7(2) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C12 C13 C14 121.9(2) . .
C12 C13 N3 119.3(2) . .
C14 C13 N3 118.8(2) . .
C15 C14 C13 119.9(2) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 118.8(2) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C11 121.0(2) . .
C15 C16 C7 130.7(2) . .
C11 C16 C7 108.29(19) . .
C18 C17 N3 105.7(2) . .
C18 C17 H17 127.1 . .
N3 C17 H17 127.1 . .
C17 C18 N4 110.1(2) . .
C17 C18 H18 125.0 . .
N4 C18 H18 125.0 . .
N4 C19 N3 111.2(2) . .
N4 C19 H19 124.4 . .
N3 C19 H19 124.4 . .
C21 C20 C10 115.3(2) . .
C21 C20 H20A 108.5 . .
C10 C20 H20A 108.5 . .
C21 C20 H20B 108.5 . .
C10 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C10 115.7(2) . .
C23 C22 H22A 108.4 . .
C10 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
C10 C22 H22B 108.4 . .
H22A C22 H22B 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O1 C24 O2 121.9(3) . .
O1 C24 C25 118.8(3) . .
O2 C24 C25 119.2(3) . .
O1 C24 Cd1 62.93(15) . .
O2 C24 Cd1 59.04(14) . .
C25 C24 Cd1 174.4(2) . .
C26 C25 C30 119.2(2) . .
C26 C25 C24 118.7(3) . .
C30 C25 C24 122.0(3) . .
C25 C26 C27 120.4(3) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C28 121.0(3) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 118.2(2) . .
C29 C28 C31 122.4(2) . .
C27 C28 C31 119.3(2) . .
C28 C29 C30 120.7(3) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C25 C30 C29 120.5(3) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C36 C31 C32 118.3(2) . .
C36 C31 C28 120.9(2) . .
C32 C31 C28 120.7(2) . .
C33 C32 C31 120.9(2) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 120.2(2) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 119.3(2) . .
C35 C34 C37 120.2(2) . .
C33 C34 C37 120.4(2) . .
C34 C35 C36 120.6(2) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 120.5(2) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
O3 C37 O4 121.6(2) . .
O3 C37 C34 119.7(2) . .
O4 C37 C34 118.7(2) . .
O3 C37 Cd2 63.41(13) . 1_454
O4 C37 Cd2 58.33(13) . 1_454
C34 C37 Cd2 173.65(19) . 1_454
O6 C38 O5 123.1(2) . .
O6 C38 C39 119.2(2) . .
O5 C38 C39 117.7(2) . .
O6 C38 Cd1 64.31(13) . .
O5 C38 Cd1 58.82(13) . .
C39 C38 Cd1 175.20(18) . .
C40 C39 C44 118.8(2) . .
C40 C39 C38 121.9(2) . .
C44 C39 C38 119.3(2) . .
C39 C40 C41 120.5(2) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C40 C41 C42 120.8(2) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C43 C42 C41 117.8(2) . .
C43 C42 C45 120.1(2) . .
C41 C42 C45 122.0(2) . .
C44 C43 C42 121.3(2) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C39 120.7(2) . .
C43 C44 H44 119.6 . .
C39 C44 H44 119.6 . .
C50 C45 C46 118.4(2) . .
C50 C45 C42 120.1(2) . .
C46 C45 C42 121.5(2) . .
C47 C46 C45 120.4(2) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 120.8(2) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C49 C48 C47 118.9(2) . .
C49 C48 C51 120.4(2) . .
C47 C48 C51 120.7(2) . .
C50 C49 C48 120.3(2) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C45 121.1(3) . .
C49 C50 H50 119.5 . .
C45 C50 H50 119.5 . .
O7 C51 O8 123.4(2) . .
O7 C51 C48 119.5(2) . .
O8 C51 C48 117.0(2) . .
O7 C51 Cd2 65.63(13) . .
O8 C51 Cd2 57.99(13) . .
C48 C51 Cd2 173.07(19) . .
N5 C52 N6 111.3(2) . .
N5 C52 H52 124.4 . .
N6 C52 H52 124.4 . .
C54 C53 N5 109.8(2) . .
C54 C53 H53 125.1 . .
N5 C53 H53 125.1 . .
C53 C54 N6 106.0(2) . .
C53 C54 H54 127.0 . .
N6 C54 H54 127.0 . .
C60 C55 C56 121.5(2) . .
C60 C55 N6 119.2(2) . .
C56 C55 N6 119.2(2) . .
C57 C56 C55 119.7(2) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C58 119.3(2) . .
C56 C57 H57 120.4 . .
C58 C57 H57 120.4 . .
C57 C58 C59 120.4(2) . .
C57 C58 C63 131.3(2) . .
C59 C58 C63 108.2(2) . .
C60 C59 C58 120.8(2) . .
C60 C59 C61 127.3(2) . .
C58 C59 C61 111.9(2) . .
C59 C60 C55 118.2(2) . .
C59 C60 H60 120.9 . .
C55 C60 H60 120.9 . .
C59 C61 C68 112.4(2) . .
C59 C61 C62 100.54(18) . .
C68 C61 C62 112.5(2) . .
C59 C61 C70 111.1(2) . .
C68 C61 C70 108.9(2) . .
C62 C61 C70 111.3(2) . .
C67 C62 C63 121.3(2) . .
C67 C62 C61 127.6(2) . .
C63 C62 C61 111.02(19) . .
C64 C63 C62 119.6(2) . .
C64 C63 C58 132.1(2) . .
C62 C63 C58 108.34(19) . .
C63 C64 C65 119.7(2) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C64 C65 C66 119.6(2) . .
C64 C65 H65 120.2 . .
C66 C65 H65 120.2 . .
C67 C66 C65 121.3(2) . .
C67 C66 N7 119.6(2) . .
C65 C66 N7 119.1(2) . .
C62 C67 C66 118.5(2) . .
C62 C67 H67 120.8 . .
C66 C67 H67 120.8 . .
C69 C68 C61 114.6(2) . .
C69 C68 H68A 108.6 . .
C61 C68 H68A 108.6 . .
C69 C68 H68B 108.6 . .
C61 C68 H68B 108.6 . .
H68A C68 H68B 107.6 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C61 114.6(2) . .
C71 C70 H70A 108.6 . .
C61 C70 H70A 108.6 . .
C71 C70 H70B 108.6 . .
C61 C70 H70B 108.6 . .
H70A C70 H70B 107.6 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 N8 109.2(2) . .
C73 C72 H72 125.4 . .
N8 C72 H72 125.4 . .
C72 C73 N7 106.9(2) . .
C72 C73 H73 126.6 . .
N7 C73 H73 126.6 . .
N8 C74 N7 111.3(2) . .
N8 C74 H74 124.3 . .
N7 C74 H74 124.3 . .
C2 N1 C1 105.86(19) . .
C2 N1 Cd1 121.55(16) . .
C1 N1 Cd1 132.58(16) . .
C2 N2 C3 106.40(19) . .
C2 N2 C4 126.00(19) . .
C3 N2 C4 127.48(19) . .
C19 N3 C17 107.0(2) . .
C19 N3 C13 125.8(2) . .
C17 N3 C13 127.1(2) . .
C19 N4 C18 106.0(2) . .
C19 N4 Cd1 125.07(17) . 1_565
C18 N4 Cd1 128.46(16) . 1_565
C52 N5 C53 105.9(2) . .
C52 N5 Cd2 124.92(16) . .
C53 N5 Cd2 129.15(16) . .
C52 N6 C54 107.0(2) . .
C52 N6 C55 125.3(2) . .
C54 N6 C55 127.7(2) . .
C74 N7 C73 106.3(2) . .
C74 N7 C66 125.9(2) . .
C73 N7 C66 127.6(2) . .
C74 N8 C72 106.3(2) . .
C74 N8 Cd2 122.34(17) . 1_545
C72 N8 Cd2 127.80(16) . 1_545
C24 O1 Cd1 89.59(19) . .
C24 O2 Cd1 93.44(18) . .
C37 O3 Cd2 88.88(16) . 1_454
C37 O4 Cd2 93.96(16) . 1_454
C38 O5 Cd1 93.40(15) . .
C38 O6 Cd1 88.05(15) . .
C51 O7 Cd2 86.62(14) . .
C51 O8 Cd2 94.16(16) . .
N4 Cd1 N1 109.69(7) 1_545 .
N4 Cd1 O5 135.22(8) 1_545 .
N1 Cd1 O5 101.59(8) . .
N4 Cd1 O2 91.29(9) 1_545 .
N1 Cd1 O2 136.86(9) . .
O5 Cd1 O2 86.87(7) . .
N4 Cd1 O1 91.23(9) 1_545 .
N1 Cd1 O1 86.35(7) . .
O5 Cd1 O1 122.59(9) . .
O2 Cd1 O1 54.99(8) . .
N4 Cd1 O6 88.55(7) 1_545 .
N1 Cd1 O6 97.86(7) . .
O5 Cd1 O6 55.42(6) . .
O2 Cd1 O6 120.62(8) . .
O1 Cd1 O6 175.60(7) . .
N4 Cd1 C24 90.68(8) 1_545 .
N1 Cd1 C24 112.31(9) . .
O5 Cd1 C24 106.39(8) . .
O2 Cd1 C24 27.52(9) . .
O1 Cd1 C24 27.49(9) . .
O6 Cd1 C24 148.11(9) . .
N4 Cd1 C38 112.81(8) 1_545 .
N1 Cd1 C38 100.74(7) . .
O5 Cd1 C38 27.78(7) . .
O2 Cd1 C38 105.12(8) . .
O1 Cd1 C38 150.25(9) . .
O6 Cd1 C38 27.64(7) . .
C24 Cd1 C38 129.92(9) . .
N5 Cd2 N8 114.77(8) . 1_565
N5 Cd2 O4 98.45(8) . 1_656
N8 Cd2 O4 132.95(9) 1_565 1_656
N5 Cd2 O8 131.76(8) . .
N8 Cd2 O8 94.51(8) 1_565 .
O4 Cd2 O8 86.10(7) 1_656 .
N5 Cd2 O3 91.07(8) . 1_656
N8 Cd2 O3 90.17(7) 1_565 1_656
O4 Cd2 O3 55.38(7) 1_656 1_656
O8 Cd2 O3 128.04(8) . 1_656
N5 Cd2 O7 87.50(7) . .
N8 Cd2 O7 86.35(7) 1_565 .
O4 Cd2 O7 129.29(7) 1_656 .
O8 Cd2 O7 55.55(6) . .
O3 Cd2 O7 175.28(6) 1_656 .
N5 Cd2 C37 94.31(7) . 1_656
N8 Cd2 C37 113.37(8) 1_565 1_656
O4 Cd2 C37 27.71(8) 1_656 1_656
O8 Cd2 C37 108.71(7) . 1_656
O3 Cd2 C37 27.70(7) 1_656 1_656
O7 Cd2 C37 156.93(8) . 1_656
N5 Cd2 C51 111.26(8) . .
N8 Cd2 C51 89.26(7) 1_565 .
O4 Cd2 C51 109.42(7) 1_656 .
O8 Cd2 C51 27.85(7) . .
O3 Cd2 C51 155.57(8) 1_656 .
O7 Cd2 C51 27.75(7) . .
C37 Cd2 C51 135.09(8) 1_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.353(3) .
C1 N1 1.383(3) .
C1 H1 0.9300 .
C2 N1 1.314(3) .
C2 N2 1.352(3) .
C2 H2 0.9300 .
C3 N2 1.389(3) .
C3 H3 0.9300 .
C4 C5 1.394(3) .
C4 C9 1.398(3) .
C4 N2 1.427(3) .
C5 C6 1.390(3) .
C5 H5 0.9300 .
C6 C7 1.391(3) .
C6 H6 0.9300 .
C7 C8 1.408(3) .
C7 C16 1.468(3) .
C8 C9 1.379(3) .
C8 C10 1.537(3) .
C9 H9 0.9300 .
C10 C11 1.520(3) .
C10 C20 1.545(4) .
C10 C22 1.547(4) .
C11 C12 1.387(3) .
C11 C16 1.405(3) .
C12 C13 1.395(3) .
C12 H12 0.9300 .
C13 C14 1.399(3) .
C13 N3 1.430(3) .
C14 C15 1.387(3) .
C14 H14 0.9300 .
C15 C16 1.388(3) .
C15 H15 0.9300 .
C17 C18 1.348(4) .
C17 N3 1.390(3) .
C17 H17 0.9300 .
C18 N4 1.379(3) .
C18 H18 0.9300 .
C19 N4 1.315(3) .
C19 N3 1.349(3) .
C19 H19 0.9300 .
C20 C21 1.508(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.520(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O1 1.241(4) .
C24 O2 1.245(4) .
C24 C25 1.515(4) .
C24 Cd1 2.689(3) .
C25 C26 1.373(4) .
C25 C30 1.383(4) .
C26 C27 1.383(3) .
C26 H26 0.9300 .
C27 C28 1.389(4) .
C27 H27 0.9300 .
C28 C29 1.385(4) .
C28 C31 1.486(3) .
C29 C30 1.385(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.389(3) .
C31 C32 1.398(4) .
C32 C33 1.382(3) .
C32 H32 0.9300 .
C33 C34 1.387(4) .
C33 H33 0.9300 .
C34 C35 1.378(4) .
C34 C37 1.502(3) .
C35 C36 1.391(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O3 1.248(3) .
C37 O4 1.251(3) .
C37 Cd2 2.684(2) 1_454
C38 O6 1.248(3) .
C38 O5 1.256(3) .
C38 C39 1.504(3) .
C38 Cd1 2.690(3) .
C39 C40 1.388(4) .
C39 C44 1.389(3) .
C40 C41 1.390(4) .
C40 H40 0.9300 .
C41 C42 1.400(4) .
C41 H41 0.9300 .
C42 C43 1.394(4) .
C42 C45 1.483(3) .
C43 C44 1.377(4) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C50 1.394(4) .
C45 C46 1.404(3) .
C46 C47 1.376(3) .
C46 H46 0.9300 .
C47 C48 1.397(3) .
C47 H47 0.9300 .
C48 C49 1.390(4) .
C48 C51 1.502(4) .
C49 C50 1.381(4) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 O7 1.257(3) .
C51 O8 1.262(3) .
C51 Cd2 2.695(3) .
C52 N5 1.320(3) .
C52 N6 1.350(3) .
C52 H52 0.9300 .
C53 C54 1.352(4) .
C53 N5 1.384(3) .
C53 H53 0.9300 .
C54 N6 1.392(3) .
C54 H54 0.9300 .
C55 C60 1.393(3) .
C55 C56 1.397(3) .
C55 N6 1.419(3) .
C56 C57 1.384(3) .
C56 H56 0.9300 .
C57 C58 1.392(3) .
C57 H57 0.9300 .
C58 C59 1.400(3) .
C58 C63 1.464(3) .
C59 C60 1.380(3) .
C59 C61 1.518(3) .
C60 H60 0.9300 .
C61 C68 1.528(3) .
C61 C62 1.530(3) .
C61 C70 1.544(3) .
C62 C67 1.374(3) .
C62 C63 1.408(3) .
C63 C64 1.389(3) .
C64 C65 1.391(3) .
C64 H64 0.9300 .
C65 C66 1.396(3) .
C65 H65 0.9300 .
C66 C67 1.395(3) .
C66 N7 1.430(3) .
C67 H67 0.9300 .
C68 C69 1.522(4) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 C71 1.516(4) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 C73 1.348(4) .
C72 N8 1.387(3) .
C72 H72 0.9300 .
C73 N7 1.386(3) .
C73 H73 0.9300 .
C74 N8 1.312(3) .
C74 N7 1.361(3) .
C74 H74 0.9300 .
N1 Cd1 2.2557(19) .
N4 Cd1 2.250(2) 1_565
N5 Cd2 2.233(2) .
N8 Cd2 2.261(2) 1_545
O1 Cd1 2.395(2) .
O2 Cd1 2.310(2) .
O3 Cd2 2.4009(19) 1_454
O4 Cd2 2.290(2) 1_454
O5 Cd1 2.3050(18) .
O6 Cd1 2.4252(18) .
O7 Cd2 2.4590(16) .
O8 Cd2 2.291(2) .
Cd1 N4 2.250(2) 1_545
Cd2 N8 2.261(2) 1_565
Cd2 O4 2.290(2) 1_656
Cd2 O3 2.4009(19) 1_656
Cd2 C37 2.684(2) 1_656
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
1 0.272 0.250 0.147 1922.9 455.4
2 0.718 -0.250 0.815 1922.9 455.6
