#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053124.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_7053124
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 Metal--organic coordination polymers with a new 3,5-(4-carboxybenzyloxy)
 benzoic acid linker
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1494
_journal_paper_doi               10.1039/c3nj00054k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety
'C56 H38 Cd2 N2 O16, 2(C2 H8 N), 4(C4 H9 N O)'
_chemical_formula_sum            'C76 H90 Cd2 N8 O20'
_chemical_formula_weight         1660.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.145(3)
_cell_angle_beta                 114.157(2)
_cell_angle_gamma                100.775(3)
_cell_formula_units_Z            2
_cell_length_a                   15.3997(9)
_cell_length_b                   15.4635(9)
_cell_length_c                   17.2247(10)
_cell_measurement_reflns_used    12795
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.41
_cell_volume                     3636.9(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. ω 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28863
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_correction_T_min  0.8064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
There are 8 disordered molecules of the dimethylacetamide
solvent per unit-cell trapped in the large solvent-accessible
void of the lattice.
;
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0683
_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)+(0.0607P)²+1.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                8927
_reflns_number_total             12824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00054k.txt
_cod_data_source_block           4
_cod_database_code               7053124
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.77738(3) 0.06273(3) 0.59840(3) 0.03406(14) Uani 1 1 d .
Cd2 Cd 0.21511(3) 0.25371(3) -0.02429(3) 0.03391(14) Uani 1 1 d .
O3 O 0.2159(3) 0.0930(3) -0.0687(3) 0.0389(10) Uani 1 1 d .
O4 O 0.3282(3) 0.2080(3) -0.0643(3) 0.0401(10) Uani 1 1 d .
C5 C 0.2945(4) 0.1260(4) -0.0738(4) 0.0343(14) Uani 1 1 d .
C6 C 0.3514(4) 0.0639(4) -0.0923(4) 0.0313(13) Uani 1 1 d .
C7 C 0.4364(4) 0.1023(4) -0.1007(4) 0.0343(14) Uani 1 1 d .
H7 H 0.4567 0.1649 -0.0967 0.041 Uiso 1 1 calc R
C8 C 0.4900(4) 0.0452(4) -0.1153(4) 0.0340(14) Uani 1 1 d .
C9 C 0.4602(4) -0.0457(4) -0.1226(4) 0.0353(14) Uani 1 1 d .
H9 H 0.4963 -0.0833 -0.1352 0.042 Uiso 1 1 calc R
C10 C 0.3774(4) -0.0824(4) -0.1115(4) 0.0340(14) Uani 1 1 d .
C11 C 0.3222(4) -0.0277(4) -0.0963(4) 0.0349(14) Uani 1 1 d .
H11 H 0.2653 -0.0524 -0.0888 0.042 Uiso 1 1 calc R
O12 O 0.5763(3) 0.0739(3) -0.1230(3) 0.0419(11) Uani 1 1 d .
C13 C 0.6240(4) 0.1671(4) -0.0947(4) 0.0371(14) Uani 1 1 d .
H13A H 0.6210 0.1878 -0.0407 0.044 Uiso 1 1 calc R
H13B H 0.5915 0.2031 -0.1390 0.044 Uiso 1 1 calc R
C14 C 0.7290(4) 0.1766(4) -0.0804(4) 0.0357(14) Uani 1 1 d .
C15 C 0.7491(4) 0.1462(4) -0.1464(4) 0.0340(14) Uani 1 1 d .
H15 H 0.6973 0.1176 -0.1998 0.041 Uiso 1 1 calc R
C16 C 0.8463(4) 0.1577(4) -0.1344(4) 0.0360(14) Uani 1 1 d .
H16 H 0.8600 0.1371 -0.1802 0.043 Uiso 1 1 calc R
C17 C 0.9227(4) 0.1988(4) -0.0567(4) 0.0342(14) Uani 1 1 d .
C18 C 0.9012(5) 0.2289(5) 0.0097(5) 0.0519(19) Uani 1 1 d .
H18 H 0.9527 0.2578 0.0632 0.062 Uiso 1 1 calc R
C19 C 0.8051(5) 0.2169(5) -0.0023(4) 0.0499(18) Uani 1 1 d .
H19 H 0.7911 0.2366 0.0436 0.060 Uiso 1 1 calc R
C20 C 1.0261(4) 0.2162(4) -0.0458(4) 0.0376(15) Uani 1 1 d .
O21` O 1.0438(3) 0.1953(3) -0.1094(3) 0.0415(11) Uani 1 1 d .
O22 O 1.0938(3) 0.2501(4) 0.0260(3) 0.0636(15) Uani 1 1 d .
O23 O 0.3443(3) -0.1711(3) -0.1131(3) 0.0416(11) Uani 1 1 d .
C24 C 0.4019(4) -0.2307(4) -0.1238(4) 0.0412(15) Uani 1 1 d .
H24A H 0.4717 -0.2072 -0.0839 0.049 Uiso 1 1 calc R
H24B H 0.3961 -0.2353 -0.1834 0.049 Uiso 1 1 calc R
C25 C 0.3667(5) -0.3186(4) -0.1059(4) 0.0420(16) Uani 1 1 d .
C26 C 0.4283(5) -0.3567(5) -0.0388(5) 0.0520(18) Uani 1 1 d .
H26 H 0.4939 -0.3250 -0.0048 0.062 Uiso 1 1 calc R
C27 C 0.3955(5) -0.4392(5) -0.0214(5) 0.0515(18) Uani 1 1 d .
H27 H 0.4385 -0.4634 0.0246 0.062 Uiso 1 1 calc R
C28 C 0.2981(5) -0.4886(4) -0.0713(4) 0.0429(16) Uani 1 1 d .
C29 C 0.2366(5) -0.4507(5) -0.1378(5) 0.0510(18) Uani 1 1 d .
H29 H 0.1711 -0.4823 -0.1723 0.061 Uiso 1 1 calc R
C30 C 0.2704(5) -0.3675(5) -0.1538(5) 0.0513(18) Uani 1 1 d .
H30 H 0.2268 -0.3426 -0.1988 0.062 Uiso 1 1 calc R
C31 C 0.2661(5) -0.5764(5) -0.0534(5) 0.0453(17) Uani 1 1 d .
O32 O 0.3146(4) -0.6003(3) 0.0183(3) 0.0531(12) Uani 1 1 d .
O33 O 0.1901(3) -0.6306(3) -0.1104(3) 0.0557(13) Uani 1 1 d .
O34 O 0.6678(3) 0.1012(3) 0.6475(3) 0.0353(10) Uani 1 1 d .
O35 O 0.7738(3) 0.2146(3) 0.6409(3) 0.0386(10) Uani 1 1 d .
C36 C 0.6956(4) 0.1827(4) 0.6493(4) 0.0344(14) Uani 1 1 d .
C37 C 0.6375(4) 0.2448(4) 0.6601(4) 0.0363(14) Uani 1 1 d .
C38 C 0.6640(4) 0.3339(4) 0.6564(4) 0.0418(16) Uani 1 1 d .
H38 H 0.7216 0.3570 0.6494 0.050 Uiso 1 1 calc R
C39 C 0.6051(5) 0.3903(4) 0.6633(5) 0.0492(18) Uani 1 1 d .
C40 C 0.5226(5) 0.3572(4) 0.6746(5) 0.0498(18) Uani 1 1 d .
H40 H 0.4832 0.3958 0.6794 0.060 Uiso 1 1 calc R
C41 C 0.4972(4) 0.2684(4) 0.6790(4) 0.0420(16) Uani 1 1 d .
C42 C 0.5524(4) 0.2115(4) 0.6709(4) 0.0370(14) Uani 1 1 d .
H42 H 0.5332 0.1498 0.6725 0.044 Uiso 1 1 calc R
O43 O 0.4116(3) 0.2430(3) 0.6873(3) 0.0510(13) Uani 1 1 d .
C44 C 0.3652(4) 0.1497(4) 0.6656(4) 0.0403(15) Uani 1 1 d .
H44A H 0.4005 0.1168 0.7117 0.048 Uiso 1 1 calc R
H44B H 0.3650 0.1250 0.6113 0.048 Uiso 1 1 calc R
C45 C 0.2625(4) 0.1414(4) 0.6557(4) 0.0386(15) Uani 1 1 d .
C46 C 0.2449(4) 0.1718(4) 0.7252(4) 0.0386(15) Uani 1 1 d .
H46 H 0.2977 0.1987 0.7787 0.046 Uiso 1 1 calc R
C47 C 0.1487(4) 0.1617(4) 0.7140(4) 0.0396(15) Uani 1 1 d .
H47 H 0.1361 0.1796 0.7613 0.048 Uiso 1 1 calc R
C48 C 0.0715(4) 0.1263(4) 0.6359(4) 0.0349(14) Uani 1 1 d .
C49 C 0.0888(4) 0.1013(4) 0.5659(4) 0.0419(16) Uani 1 1 d .
H49 H 0.0356 0.0801 0.5111 0.050 Uiso 1 1 calc R
C50 C 0.1851(5) 0.1075(5) 0.5765(4) 0.0466(17) Uani 1 1 d .
H50 H 0.1972 0.0885 0.5292 0.056 Uiso 1 1 calc R
C51 C -0.0323(4) 0.1115(4) 0.6264(4) 0.0357(14) Uani 1 1 d .
O52 O -0.0483(3) 0.1173(3) 0.6921(3) 0.0342(9) Uani 1 1 d .
O53 O -0.1015(3) 0.0907(3) 0.5510(3) 0.0459(11) Uani 1 1 d .
O54 O 0.6354(4) 0.4778(3) 0.6551(4) 0.0658(16) Uani 1 1 d .
C55 C 0.5730(6) 0.5359(5) 0.6563(7) 0.072(3) Uani 1 1 d .
H55A H 0.5695 0.5406 0.7124 0.086 Uiso 1 1 calc R
H55B H 0.5061 0.5123 0.6104 0.086 Uiso 1 1 calc R
C56 C 0.6161(6) 0.6259(5) 0.6416(6) 0.057(2) Uani 1 1 d .
C57 C 0.7105(6) 0.6736(5) 0.7027(6) 0.067(2) Uani 1 1 d .
H57 H 0.7479 0.6474 0.7501 0.081 Uiso 1 1 calc R
C58 C 0.7469(5) 0.7582(5) 0.6923(5) 0.0546(19) Uani 1 1 d .
H58 H 0.8093 0.7912 0.7332 0.066 Uiso 1 1 calc R
C59 C 0.6921(5) 0.7953(4) 0.6217(5) 0.0433(16) Uani 1 1 d .
C60 C 0.6020(5) 0.7474(5) 0.5609(5) 0.0515(18) Uani 1 1 d .
H60 H 0.5669 0.7725 0.5117 0.062 Uiso 1 1 calc R
C61 C 0.5625(6) 0.6633(5) 0.5711(5) 0.057(2) Uani 1 1 d .
H61 H 0.4995 0.6315 0.5304 0.068 Uiso 1 1 calc R
C62 C 0.7297(5) 0.8901(4) 0.6129(5) 0.0409(16) Uani 1 1 d .
O63 O 0.6832(3) 0.9177(3) 0.5450(3) 0.0474(11) Uani 1 1 d .
O64 O 0.8039(3) 0.9391(3) 0.6749(3) 0.0555(13) Uani 1 1 d .
N65 N 0.3108(4) 0.2231(4) 0.1098(3) 0.0372(12) Uani 1 1 d .
C66 C 0.2951(4) 0.1404(5) 0.1306(4) 0.0389(15) Uani 1 1 d .
H66 H 0.2367 0.0984 0.0937 0.047 Uiso 1 1 calc R
C67 C 0.3599(4) 0.1142(4) 0.2027(4) 0.0383(15) Uani 1 1 d .
H67 H 0.3463 0.0554 0.2150 0.046 Uiso 1 1 calc R
C68 C 0.4452(4) 0.1747(4) 0.2572(4) 0.0362(14) Uani 1 1 d .
C69 C 0.4614(4) 0.2620(4) 0.2376(4) 0.0391(15) Uani 1 1 d .
H69 H 0.5184 0.3058 0.2740 0.047 Uiso 1 1 calc R
C70 C 0.3920(4) 0.2817(4) 0.1642(4) 0.0377(14) Uani 1 1 d .
H70 H 0.4024 0.3407 0.1514 0.045 Uiso 1 1 calc R
C71 C 0.5213(4) 0.1477(4) 0.3310(4) 0.0360(14) Uani 1 1 d .
C72 C 0.4993(4) 0.0731(4) 0.3664(4) 0.0374(14) Uani 1 1 d .
H72 H 0.4337 0.0396 0.3450 0.045 Uiso 1 1 calc R
C73 C 0.5727(4) 0.0473(4) 0.4328(4) 0.0390(15) Uani 1 1 d .
H73 H 0.5561 -0.0050 0.4551 0.047 Uiso 1 1 calc R
N74 N 0.6656(4) 0.0921(4) 0.4671(3) 0.0407(13) Uani 1 1 d .
C75 C 0.6877(5) 0.1650(5) 0.4354(4) 0.0517(18) Uani 1 1 d .
H75 H 0.7536 0.1981 0.4597 0.062 Uiso 1 1 calc R
C76 C 0.6189(4) 0.1948(5) 0.3686(4) 0.0474(17) Uani 1 1 d .
H76 H 0.6380 0.2475 0.3481 0.057 Uiso 1 1 calc R
N77 N 0.9710(4) -0.0115(4) 0.1816(4) 0.0471(14) Uani 1 1 d .
H77A H 1.0044 -0.0487 0.2160 0.056 Uiso 1 1 calc R
H77B H 0.9098 -0.0446 0.1448 0.056 Uiso 1 1 calc R
C78 C 0.9609(5) 0.0602(5) 0.2362(5) 0.0520(18) Uani 1 1 d .
H78A H 1.0259 0.0937 0.2776 0.078 Uiso 1 1 calc R
H78B H 0.9241 0.0337 0.2674 0.078 Uiso 1 1 calc R
H78C H 0.9259 0.1004 0.1999 0.078 Uiso 1 1 calc R
C79 C 1.0232(5) 0.0244(5) 0.1308(5) 0.057(2) Uani 1 1 d .
H79A H 0.9913 0.0683 0.0981 0.085 Uiso 1 1 calc R
H79B H 1.0217 -0.0242 0.0910 0.085 Uiso 1 1 calc R
H79C H 1.0912 0.0528 0.1696 0.085 Uiso 1 1 calc R
N80 N 0.0210(6) 0.6912(4) 0.2452(4) 0.079(2) Uani 1 1 d .
H80A H 0.0702 0.7420 0.2681 0.094 Uiso 1 1 calc R
H80B H -0.0331 0.7075 0.2062 0.094 Uiso 1 1 calc R
C81 C 0.0501(6) 0.6331(6) 0.1980(6) 0.072(2) Uani 1 1 d .
H81A H 0.0717 0.5855 0.2311 0.108 Uiso 1 1 calc R
H81B H 0.1040 0.6668 0.1877 0.108 Uiso 1 1 calc R
H81C H -0.0054 0.6071 0.1428 0.108 Uiso 1 1 calc R
C82 C -0.0021(7) 0.6624(6) 0.3136(7) 0.080(3) Uani 1 1 d .
H82A H -0.0601 0.6130 0.2902 0.121 Uiso 1 1 calc R
H82B H -0.0152 0.7119 0.3419 0.121 Uiso 1 1 calc R
H82C H 0.0532 0.6426 0.3556 0.121 Uiso 1 1 calc 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
O53 Cd1 O34 154.91(16) 1_655 .
O53 Cd1 O63 110.53(15) 1_655 1_545
O34 Cd1 O63 92.21(15) . 1_545
O53 Cd1 N74 89.61(17) 1_655 .
O34 Cd1 N74 82.79(16) . .
O63 Cd1 N74 82.51(18) 1_545 .
O53 Cd1 O64 105.75(17) 1_655 1_545
O34 Cd1 O64 95.67(16) . 1_545
O63 Cd1 O64 55.66(17) 1_545 1_545
N74 Cd1 O64 138.11(18) . 1_545
O53 Cd1 O35 100.13(15) 1_655 .
O34 Cd1 O35 55.05(13) . .
O63 Cd1 O35 144.36(14) 1_545 .
N74 Cd1 O35 79.90(17) . .
O64 Cd1 O35 132.55(16) 1_545 .
O53 Cd1 O52 55.33(14) 1_655 1_655
O34 Cd1 O52 117.23(14) . 1_655
O63 Cd1 O52 130.50(15) 1_545 1_655
N74 Cd1 O52 136.47(17) . 1_655
O64 Cd1 O52 81.16(15) 1_545 1_655
O35 Cd1 O52 81.94(13) . 1_655
O53 Cd1 C62 111.80(17) 1_655 1_545
O34 Cd1 C62 93.26(16) . 1_545
O63 Cd1 C62 27.55(18) 1_545 1_545
N74 Cd1 C62 110.0(2) . 1_545
O64 Cd1 C62 28.16(18) 1_545 1_545
O35 Cd1 C62 146.27(16) . 1_545
O52 Cd1 C62 107.08(17) 1_655 1_545
O53 Cd1 C51 27.87(17) 1_655 1_655
O34 Cd1 C51 141.07(17) . 1_655
O63 Cd1 C51 123.17(16) 1_545 1_655
N74 Cd1 C51 114.76(19) . 1_655
O64 Cd1 C51 92.51(17) 1_545 1_655
O35 Cd1 C51 92.39(15) . 1_655
O52 Cd1 C51 27.52(16) 1_655 1_655
C62 Cd1 C51 110.66(18) 1_545 1_655
O53 Cd1 C36 127.70(18) 1_655 .
O34 Cd1 C36 27.23(16) . .
O63 Cd1 C36 117.39(17) 1_545 .
N74 Cd1 C36 77.40(17) . .
O64 Cd1 C36 117.65(18) 1_545 .
O35 Cd1 C36 28.09(16) . .
O52 Cd1 C36 102.74(15) 1_655 .
C62 Cd1 C36 120.31(19) 1_545 .
C51 Cd1 C36 119.14(18) 1_655 .
N65 Cd2 O4 84.63(16) . .
N65 Cd2 O22 85.81(17) . 1_455
O4 Cd2 O22 160.50(19) . 1_455
N65 Cd2 O32 87.49(18) . 1_565
O4 Cd2 O32 89.42(16) . 1_565
O22 Cd2 O32 107.11(18) 1_455 1_565
N65 Cd2 O33 143.01(18) . 1_565
O4 Cd2 O33 96.13(16) . 1_565
O22 Cd2 O33 101.72(18) 1_455 1_565
O32 Cd2 O33 55.59(16) 1_565 1_565
N65 Cd2 O21` 127.70(17) . 1_455
O4 Cd2 O21` 120.15(14) . 1_455
O22 Cd2 O21` 55.10(15) 1_455 1_455
O32 Cd2 O21` 132.98(16) 1_565 1_455
O33 Cd2 O21` 83.65(16) 1_565 1_455
N65 Cd2 O3 81.64(16) . .
O4 Cd2 O3 53.50(14) . .
O22 Cd2 O3 108.24(17) 1_455 .
O32 Cd2 O3 142.01(15) 1_565 .
O33 Cd2 O3 127.93(16) 1_565 .
O21` Cd2 O3 80.11(13) 1_455 .
N65 Cd2 C20 107.89(18) . 1_455
O4 Cd2 C20 145.21(17) . 1_455
O22 Cd2 C20 27.26(17) 1_455 1_455
O32 Cd2 C20 122.64(18) 1_565 1_455
O33 Cd2 C20 92.43(18) 1_565 1_455
O21` Cd2 C20 27.85(16) 1_455 1_455
O3 Cd2 C20 95.32(16) . 1_455
N65 Cd2 C31 115.2(2) . 1_565
O4 Cd2 C31 92.15(17) . 1_565
O22 Cd2 C31 107.31(19) 1_455 1_565
O32 Cd2 C31 27.71(18) 1_565 1_565
O33 Cd2 C31 27.91(18) 1_565 1_565
O21` Cd2 C31 109.35(18) 1_455 1_565
O3 Cd2 C31 141.56(16) . 1_565
C20 Cd2 C31 110.06(18) 1_455 1_565
C5 O3 Cd2 85.8(4) . .
C5 O4 Cd2 97.3(3) . .
O4 C5 O3 123.2(5) . .
O4 C5 C6 118.0(5) . .
O3 C5 C6 118.8(6) . .
C11 C6 C7 121.5(5) . .
C11 C6 C5 120.7(5) . .
C7 C6 C5 117.7(6) . .
C8 C7 C6 117.5(6) . .
C8 C7 H7 121.2 . .
C6 C7 H7 121.2 . .
C9 C8 O12 114.7(5) . .
C9 C8 C7 121.6(5) . .
O12 C8 C7 123.7(6) . .
C8 C9 C10 120.1(5) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
O23 C10 C9 124.8(5) . .
O23 C10 C11 115.1(5) . .
C9 C10 C11 120.0(6) . .
C10 C11 C6 119.1(5) . .
C10 C11 H11 120.4 . .
C6 C11 H11 120.4 . .
C8 O12 C13 117.0(4) . .
O12 C13 C14 107.2(4) . .
O12 C13 H13A 110.3 . .
C14 C13 H13A 110.3 . .
O12 C13 H13B 110.3 . .
C14 C13 H13B 110.3 . .
H13A C13 H13B 108.5 . .
C15 C14 C19 119.7(5) . .
C15 C14 C13 119.5(5) . .
C19 C14 C13 120.8(5) . .
C14 C15 C16 119.7(6) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 120.9(6) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 118.8(5) . .
C16 C17 C20 120.8(5) . .
C18 C17 C20 120.3(6) . .
C19 C18 C17 120.1(6) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C14 120.8(6) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
O22 C20 O21` 121.1(5) . .
O22 C20 C17 119.4(5) . .
O21` C20 C17 119.5(5) . .
O22 C20 Cd2 59.7(3) . 1_655
O21` C20 Cd2 61.5(3) . 1_655
C17 C20 Cd2 178.1(4) . 1_655
C20 O21` Cd2 90.6(3) . 1_655
C20 O22 Cd2 93.1(4) . 1_655
C10 O23 C24 117.5(4) . .
O23 C24 C25 109.1(5) . .
O23 C24 H24A 109.9 . .
C25 C24 H24A 109.9 . .
O23 C24 H24B 109.9 . .
C25 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C30 C25 C26 117.3(6) . .
C30 C25 C24 121.8(6) . .
C26 C25 C24 120.9(6) . .
C27 C26 C25 121.2(7) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C28 120.8(7) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 118.1(6) . .
C29 C28 C31 122.1(6) . .
C27 C28 C31 119.8(6) . .
C30 C29 C28 120.4(6) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C25 122.2(6) . .
C29 C30 H30 118.9 . .
C25 C30 H30 118.9 . .
O32 C31 O33 119.9(6) . .
O32 C31 C28 120.1(6) . .
O33 C31 C28 120.0(7) . .
O32 C31 Cd2 59.8(4) . 1_545
O33 C31 Cd2 60.2(4) . 1_545
C28 C31 Cd2 175.6(4) . 1_545
C31 O32 Cd2 92.5(4) . 1_545
C31 O33 Cd2 91.9(4) . 1_545
C36 O34 Cd1 94.3(3) . .
C36 O35 Cd1 88.2(3) . .
O34 C36 O35 121.3(5) . .
O34 C36 C37 120.2(5) . .
O35 C36 C37 118.5(6) . .
O34 C36 Cd1 58.5(3) . .
O35 C36 Cd1 63.7(3) . .
C37 C36 Cd1 169.3(4) . .
C38 C37 C42 119.8(5) . .
C38 C37 C36 120.6(6) . .
C42 C37 C36 119.5(6) . .
C37 C38 C39 119.2(6) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C40 C39 O54 124.5(6) . .
C40 C39 C38 120.5(6) . .
O54 C39 C38 115.0(6) . .
C41 C40 C39 119.9(6) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 O43 114.4(5) . .
C40 C41 C42 120.8(6) . .
O43 C41 C42 124.7(6) . .
C41 C42 C37 119.7(6) . .
C41 C42 H42 120.2 . .
C37 C42 H42 120.2 . .
C41 O43 C44 116.9(4) . .
O43 C44 C45 106.9(5) . .
O43 C44 H44A 110.3 . .
C45 C44 H44A 110.3 . .
O43 C44 H44B 110.3 . .
C45 C44 H44B 110.3 . .
H44A C44 H44B 108.6 . .
C50 C45 C46 120.1(5) . .
C50 C45 C44 119.5(6) . .
C46 C45 C44 120.3(6) . .
C47 C46 C45 118.7(6) . .
C47 C46 H46 120.6 . .
C45 C46 H46 120.6 . .
C48 C47 C46 121.3(6) . .
C48 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C47 C48 C49 120.1(5) . .
C47 C48 C51 120.4(5) . .
C49 C48 C51 119.5(5) . .
C48 C49 C50 119.6(6) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C45 C50 C49 120.0(6) . .
C45 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
O52 C51 O53 122.0(5) . .
O52 C51 C48 119.8(5) . .
O53 C51 C48 118.1(6) . .
O52 C51 Cd1 64.3(3) . 1_455
O53 C51 Cd1 57.9(3) . 1_455
C48 C51 Cd1 172.3(4) . 1_455
C51 O52 Cd1 88.2(3) . 1_455
C51 O53 Cd1 94.2(4) . 1_455
C39 O54 C55 116.2(5) . .
O54 C55 C56 107.5(6) . .
O54 C55 H55A 110.2 . .
C56 C55 H55A 110.2 . .
O54 C55 H55B 110.2 . .
C56 C55 H55B 110.2 . .
H55A C55 H55B 108.5 . .
C61 C56 C57 120.4(7) . .
C61 C56 C55 120.2(8) . .
C57 C56 C55 119.3(8) . .
C58 C57 C56 119.3(8) . .
C58 C57 H57 120.4 . .
C56 C57 H57 120.4 . .
C57 C58 C59 119.8(8) . .
C57 C58 H58 120.1 . .
C59 C58 H58 120.1 . .
C60 C59 C58 120.6(7) . .
C60 C59 C62 119.6(6) . .
C58 C59 C62 119.7(6) . .
C61 C60 C59 120.7(7) . .
C61 C60 H60 119.6 . .
C59 C60 H60 119.6 . .
C60 C61 C56 119.1(7) . .
C60 C61 H61 120.4 . .
C56 C61 H61 120.4 . .
O63 C62 O64 122.6(6) . .
O63 C62 C59 117.5(6) . .
O64 C62 C59 119.9(6) . .
O63 C62 Cd1 60.2(3) . 1_565
O64 C62 Cd1 62.5(3) . 1_565
C59 C62 Cd1 173.1(4) . 1_565
C62 O63 Cd1 92.2(4) . 1_565
C62 O64 Cd1 89.3(4) . 1_565
C70 N65 C66 117.3(5) . .
C70 N65 Cd2 121.3(4) . .
C66 N65 Cd2 120.7(4) . .
N65 C66 C67 123.0(6) . .
N65 C66 H66 118.5 . .
C67 C66 H66 118.5 . .
C66 C67 C68 119.2(6) . .
C66 C67 H67 120.4 . .
C68 C67 H67 120.4 . .
C67 C68 C69 118.5(6) . .
C67 C68 C71 121.2(6) . .
C69 C68 C71 120.1(5) . .
C70 C69 C68 117.9(6) . .
C70 C69 H69 121.1 . .
C68 C69 H69 121.1 . .
N65 C70 C69 124.1(6) . .
N65 C70 H70 117.9 . .
C69 C70 H70 117.9 . .
C72 C71 C76 116.1(6) . .
C72 C71 C68 121.4(6) . .
C76 C71 C68 122.5(6) . .
C73 C72 C71 120.0(6) . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
N74 C73 C72 123.1(6) . .
N74 C73 H73 118.4 . .
C72 C73 H73 118.4 . .
C75 N74 C73 117.7(6) . .
C75 N74 Cd1 120.5(4) . .
C73 N74 Cd1 120.2(4) . .
N74 C75 C76 122.7(6) . .
N74 C75 H75 118.6 . .
C76 C75 H75 118.6 . .
C75 C76 C71 120.3(7) . .
C75 C76 H76 119.9 . .
C71 C76 H76 119.9 . .
C79 N77 C78 112.1(6) . .
C79 N77 H77A 109.2 . .
C78 N77 H77A 109.2 . .
C79 N77 H77B 109.2 . .
C78 N77 H77B 109.2 . .
H77A N77 H77B 107.9 . .
N77 C78 H78A 109.5 . .
N77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N77 C79 H79A 109.5 . .
N77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C82 N80 C81 120.4(7) . .
C82 N80 H80A 107.2 . .
C81 N80 H80A 107.2 . .
C82 N80 H80B 107.2 . .
C81 N80 H80B 107.2 . .
H80A N80 H80B 106.9 . .
N80 C81 H81A 109.5 . .
N80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N80 C82 H82A 109.5 . .
N80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O53 2.306(4) 1_655
Cd1 O34 2.325(4) .
Cd1 O63 2.334(5) 1_545
Cd1 N74 2.346(5) .
Cd1 O64 2.384(5) 1_545
Cd1 O35 2.439(4) .
Cd1 O52 2.446(4) 1_655
Cd1 C62 2.687(7) 1_545
Cd1 C51 2.714(6) 1_655
Cd1 C36 2.719(6) .
Cd2 N65 2.307(5) .
Cd2 O4 2.323(4) .
Cd2 O22 2.353(4) 1_455
Cd2 O32 2.364(5) 1_565
Cd2 O33 2.372(5) 1_565
Cd2 O21` 2.393(4) 1_455
Cd2 O3 2.564(4) .
Cd2 C20 2.723(6) 1_455
Cd2 C31 2.732(7) 1_565
O3 C5 1.262(7) .
O4 C5 1.250(7) .
C5 C6 1.516(8) .
C6 C11 1.392(8) .
C6 C7 1.401(8) .
C7 C8 1.394(8) .
C7 H7 0.9500 .
C8 C9 1.376(9) .
C8 O12 1.382(6) .
C9 C10 1.387(8) .
C9 H9 0.9500 .
C10 O23 1.365(7) .
C10 C11 1.391(8) .
C11 H11 0.9500 .
O12 C13 1.445(7) .
C13 C14 1.509(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.376(8) .
C14 C19 1.384(9) .
C15 C16 1.399(8) .
C15 H15 0.9500 .
C16 C17 1.385(8) .
C16 H16 0.9500 .
C17 C18 1.393(9) .
C17 C20 1.493(8) .
C18 C19 1.382(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O22 1.249(7) .
C20 O21` 1.272(7) .
C20 Cd2 2.723(6) 1_655
O21` Cd2 2.393(4) 1_655
O22 Cd2 2.353(4) 1_655
O23 C24 1.447(7) .
C24 C25 1.465(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.401(9) .
C25 C26 1.404(9) .
C26 C27 1.379(10) .
C26 H26 0.9500 .
C27 C28 1.419(9) .
C27 H27 0.9500 .
C28 C29 1.394(10) .
C28 C31 1.450(10) .
C29 C30 1.381(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O32 1.272(8) .
C31 O33 1.280(8) .
C31 Cd2 2.732(7) 1_545
O32 Cd2 2.364(5) 1_545
O33 Cd2 2.372(5) 1_545
O34 C36 1.247(7) .
O35 C36 1.281(7) .
C36 C37 1.482(8) .
C37 C38 1.374(9) .
C37 C42 1.405(8) .
C38 C39 1.404(8) .
C38 H38 0.9500 .
C39 C40 1.373(9) .
C39 O54 1.381(8) .
C40 C41 1.371(9) .
C40 H40 0.9500 .
C41 O43 1.371(7) .
C41 C42 1.372(8) .
C42 H42 0.9500 .
O43 C44 1.438(7) .
C44 C45 1.499(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C50 1.383(9) .
C45 C46 1.407(8) .
C46 C47 1.390(8) .
C46 H46 0.9500 .
C47 C48 1.374(8) .
C47 H47 0.9500 .
C48 C49 1.387(8) .
C48 C51 1.511(8) .
C49 C50 1.403(8) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 O52 1.255(7) .
C51 O53 1.272(7) .
C51 Cd1 2.714(6) 1_455
O52 Cd1 2.446(4) 1_455
O53 Cd1 2.306(4) 1_455
O54 C55 1.437(8) .
C55 C56 1.508(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.387(11) .
C56 C57 1.423(11) .
C57 C58 1.374(10) .
C57 H57 0.9500 .
C58 C59 1.394(10) .
C58 H58 0.9500 .
C59 C60 1.382(9) .
C59 C62 1.510(9) .
C60 C61 1.381(10) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 O63 1.244(8) .
C62 O64 1.268(8) .
C62 Cd1 2.687(7) 1_565
O63 Cd1 2.334(5) 1_565
O64 Cd1 2.384(5) 1_565
N65 C70 1.337(8) .
N65 C66 1.352(8) .
C66 C67 1.376(9) .
C66 H66 0.9500 .
C67 C68 1.385(8) .
C67 H67 0.9500 .
C68 C69 1.410(9) .
C68 C71 1.478(9) .
C69 C70 1.376(9) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.386(9) .
C71 C76 1.397(9) .
C72 C73 1.380(9) .
C72 H72 0.9500 .
C73 N74 1.330(8) .
C73 H73 0.9500 .
N74 C75 1.328(9) .
C75 C76 1.378(9) .
C75 H75 0.9500 .
C76 H76 0.9500 .
N77 C79 1.477(9) .
N77 C78 1.486(8) .
N77 H77A 0.9200 .
N77 H77B 0.9200 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
N80 C82 1.433(11) .
N80 C81 1.428(10) .
N80 H80A 0.9200 .
N80 H80B 0.9200 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
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 0.007 0.500 0.421 1098 349 ' '
