#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507409.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_4507409
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Supramolecular Crystal Chemistry with Porphyrin Tinkertoys.
 Hydrogen-Bonding and Coordination Networks with the “Chair”
 and “Table” Conformers of Tetra(3-carboxyphenyl)porphyrin
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              942
_journal_paper_doi               10.1021/cg301728r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C57 H49 Cd3 N8 O12'
_chemical_formula_sum            'C57 H49 Cd3 N8 O12'
_chemical_formula_weight         1375.24
_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                94.0207(10)
_cell_angle_beta                 117.5529(13)
_cell_angle_gamma                114.1102(19)
_cell_formula_units_Z            2
_cell_length_a                   15.1052(5)
_cell_length_b                   15.4394(5)
_cell_length_c                   16.2932(7)
_cell_measurement_reflns_used    11102
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      1.76
_cell_volume                     2913.1(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denao & 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. φ and 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27992
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+11.7516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                7956
_reflns_number_total             10222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301728r_si_001.cif
_cod_data_source_block           7
_cod_database_code               4507409
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 0.08403(3) 0.30917(3) 0.03292(3) 0.02601(12) Uani 1 1 d .
C1 C -0.0731(4) 0.3696(4) 0.0702(4) 0.0222(13) Uani 1 1 d .
C2 C -0.1069(5) 0.3709(4) 0.1389(4) 0.0266(14) Uani 1 1 d .
H2 H -0.1763 0.3679 0.1263 0.032 Uiso 1 1 calc R
C3 C -0.0213(5) 0.3775(4) 0.2258(4) 0.0256(13) Uani 1 1 d .
H3 H -0.0191 0.3807 0.2852 0.031 Uiso 1 1 calc R
C4 C 0.0656(5) 0.3785(4) 0.2093(4) 0.0240(13) Uani 1 1 d .
C5 C 0.1696(5) 0.3844(4) 0.2803(4) 0.0263(13) Uani 1 1 d .
C6 C 0.2520(5) 0.3781(4) 0.2641(4) 0.0249(13) Uani 1 1 d .
C7 C 0.3665(5) 0.4029(5) 0.3389(5) 0.0342(15) Uani 1 1 d .
H7 H 0.3982 0.4221 0.4073 0.041 Uiso 1 1 calc R
C8 C 0.4210(5) 0.3943(5) 0.2957(4) 0.0328(15) Uani 1 1 d .
H8 H 0.4978 0.4063 0.3276 0.039 Uiso 1 1 calc R
C9 C 0.3398(5) 0.3628(4) 0.1905(4) 0.0246(13) Uani 1 1 d .
C10 C 0.3636(4) 0.3493(4) 0.1169(4) 0.0215(12) Uani 1 1 d .
C11 C 0.2940(5) 0.3343(4) 0.0168(4) 0.0210(12) Uani 1 1 d .
C12 C 0.3228(4) 0.3236(4) -0.0550(4) 0.0222(12) Uani 1 1 d .
H12 H 0.3888 0.3206 -0.0439 0.027 Uiso 1 1 calc R
C13 C 0.2380(5) 0.3186(4) -0.1420(4) 0.0227(13) Uani 1 1 d .
H13 H 0.2339 0.3122 -0.2022 0.027 Uiso 1 1 calc R
C14 C 0.1557(4) 0.3252(4) -0.1227(4) 0.0220(12) Uani 1 1 d .
C16 C -0.0192(5) 0.3455(4) -0.1723(4) 0.0246(13) Uani 1 1 d .
C17 C -0.1189(5) 0.3518(4) -0.2435(4) 0.0257(13) Uani 1 1 d .
H17 H -0.1422 0.3497 -0.3090 0.031 Uiso 1 1 calc R
C18 C -0.1720(5) 0.3612(4) -0.1969(4) 0.0268(13) Uani 1 1 d .
H18 H -0.2400 0.3659 -0.2250 0.032 Uiso 1 1 calc R
C19 C -0.1065(5) 0.3625(4) -0.0981(4) 0.0252(13) Uani 1 1 d .
C20 C -0.1368(4) 0.3650(4) -0.0284(4) 0.0244(13) Uani 1 1 d .
N21 N 0.0319(4) 0.3741(4) 0.1155(3) 0.0226(11) Uani 1 1 d .
N22 N 0.2387(4) 0.3527(4) 0.1749(3) 0.0257(11) Uani 1 1 d .
N23 N 0.1907(4) 0.3319(3) -0.0276(3) 0.0200(10) Uani 1 1 d .
N24 N -0.0135(4) 0.3550(4) -0.0858(3) 0.0251(11) Uani 1 1 d .
C25 C 0.1961(5) 0.3995(5) 0.3827(4) 0.0272(14) Uani 1 1 d .
C26 C 0.1991(5) 0.3250(5) 0.4254(4) 0.0269(14) Uani 1 1 d .
H26 H 0.1878 0.2656 0.3906 0.032 Uiso 1 1 calc R
C27 C 0.2188(5) 0.3371(4) 0.5195(4) 0.0251(13) Uani 1 1 d .
C28 C 0.2389(5) 0.4253(4) 0.5715(4) 0.0271(14) Uani 1 1 d .
H28 H 0.2542 0.4344 0.6359 0.033 Uiso 1 1 calc R
C29 C 0.2367(5) 0.4993(5) 0.5299(5) 0.0343(16) Uani 1 1 d .
H29 H 0.2510 0.5597 0.5658 0.041 Uiso 1 1 calc R
C30 C 0.2138(5) 0.4862(5) 0.4353(4) 0.0303(14) Uani 1 1 d .
H30 H 0.2101 0.5370 0.4065 0.036 Uiso 1 1 calc R
C31 C 0.2100(5) 0.2507(5) 0.5600(4) 0.0288(14) Uani 1 1 d .
O32 O 0.1850(4) 0.1700(3) 0.5074(3) 0.0399(11) Uani 1 1 d .
O33 O 0.2213(3) 0.2594(3) 0.6417(3) 0.0312(10) Uani 1 1 d .
C34 C 0.4788(5) 0.3590(4) 0.1527(4) 0.0221(13) Uani 1 1 d .
C35 C 0.5067(5) 0.2910(4) 0.1960(4) 0.0246(13) Uani 1 1 d .
H35 H 0.4516 0.2395 0.2033 0.030 Uiso 1 1 calc R
C36 C 0.6126(5) 0.2965(4) 0.2289(4) 0.0242(13) Uani 1 1 d .
C37 C 0.6946(5) 0.3752(4) 0.2200(4) 0.0251(13) Uani 1 1 d .
H37 H 0.7681 0.3815 0.2432 0.030 Uiso 1 1 calc R
C38 C 0.6694(5) 0.4430(5) 0.1780(4) 0.0288(14) Uani 1 1 d .
H38 H 0.7253 0.4954 0.1722 0.035 Uiso 1 1 calc R
C39 C 0.5626(5) 0.4350(4) 0.1440(4) 0.0244(13) Uani 1 1 d .
H39 H 0.5459 0.4817 0.1144 0.029 Uiso 1 1 calc R
C40 C 0.6376(5) 0.2210(5) 0.2696(4) 0.0296(14) Uani 1 1 d .
O41 O 0.5567(4) 0.1444(4) 0.2638(4) 0.0513(14) Uani 1 1 d .
O42 O 0.7370(3) 0.2329(3) 0.3057(3) 0.0386(11) Uani 1 1 d .
C43 C 0.0296(4) 0.3187(4) -0.2929(4) 0.0200(12) Uani 1 1 d .
C44 C 0.0007(4) 0.2295(4) -0.3519(4) 0.0230(13) Uani 1 1 d .
H44 H 0.0067 0.1783 -0.3246 0.028 Uiso 1 1 calc R
C45 C -0.0366(4) 0.2143(4) -0.4500(4) 0.0218(13) Uani 1 1 d .
C46 C -0.0420(5) 0.2898(4) -0.4903(4) 0.0246(13) Uani 1 1 d .
H46 H -0.0680 0.2793 -0.5575 0.030 Uiso 1 1 calc R
C47 C -0.0093(5) 0.3803(4) -0.4320(4) 0.0250(13) Uani 1 1 d .
H47 H -0.0100 0.4331 -0.4584 0.030 Uiso 1 1 calc R
C48 C 0.0245(5) 0.3938(4) -0.3354(4) 0.0240(13) Uani 1 1 d .
H48 H 0.0448 0.4557 -0.2967 0.029 Uiso 1 1 calc R
C49 C -0.0745(5) 0.1145(5) -0.5111(4) 0.0272(14) Uani 1 1 d .
O50 O -0.0388(3) 0.0585(3) -0.4720(3) 0.0313(10) Uani 1 1 d .
O51 O -0.1453(3) 0.0852(3) -0.6028(3) 0.0315(10) Uani 1 1 d .
C52 C -0.2540(5) 0.3524(4) -0.0668(4) 0.0241(13) Uani 1 1 d .
C53 C -0.3501(5) 0.2621(4) -0.1369(4) 0.0258(13) Uani 1 1 d .
H53 H -0.3395 0.2108 -0.1592 0.031 Uiso 1 1 calc R
C54 C -0.4609(5) 0.2458(5) -0.1746(5) 0.0306(15) Uani 1 1 d .
C55 C -0.4774(5) 0.3208(5) -0.1440(5) 0.0356(16) Uani 1 1 d .
H55 H -0.5529 0.3111 -0.1714 0.043 Uiso 1 1 calc R
C56 C -0.3830(5) 0.4095(5) -0.0734(5) 0.0376(17) Uani 1 1 d .
H56 H -0.3943 0.4601 -0.0507 0.045 Uiso 1 1 calc R
C57 C -0.2722(5) 0.4264(5) -0.0348(5) 0.0314(15) Uani 1 1 d .
H57 H -0.2084 0.4883 0.0134 0.038 Uiso 1 1 calc R
C58 C -0.5605(6) 0.1457(6) -0.2476(5) 0.0447(19) Uani 1 1 d .
O59 O -0.5377(4) 0.0788(4) -0.2634(4) 0.0557(15) Uani 1 1 d .
O60 O -0.6592(4) 0.1347(4) -0.2854(5) 0.080(2) Uani 1 1 d .
O61 O -0.0577(5) 0.1387(4) -0.0473(4) 0.0617(16) Uani 1 1 d .
C62 C -0.1485(7) 0.1208(7) -0.1302(7) 0.072(3) Uani 1 1 d .
H62 H -0.1527 0.1767 -0.1488 0.086 Uiso 1 1 calc R
N63 N 0.0572(5) 0.3311(4) -0.1913(4) 0.0366(13) Uani 1 1 d .
C64 C -0.2350(13) -0.0587(9) -0.1661(11) 0.148(7) Uani 1 1 d .
H64A H -0.3079 -0.1019 -0.1719 0.222 Uiso 1 1 calc R
H64B H -0.1707 -0.0398 -0.0993 0.222 Uiso 1 1 calc R
H64C H -0.2271 -0.0949 -0.2119 0.222 Uiso 1 1 calc R
Cd2 Cd 0.15570(3) 0.08460(3) 0.61290(3) 0.02394(12) Uani 1 1 d .
Cd3 Cd 0.68041(4) 0.07504(3) 0.32281(4) 0.03341(14) Uani 1 1 d .
N65 N -0.2340(7) 0.0316(7) -0.1891(7) 0.095(3) Uani 1 1 d .
C65 C -0.3366(9) 0.0178(11) -0.2796(8) 0.101(6) Uani 1 1 d .
H65A H -0.4063 -0.0359 -0.2875 0.150 Uiso 1 1 calc R
H65B H -0.3320 0.0000 -0.3359 0.150 Uiso 1 1 calc R
H65C H -0.3392 0.0803 -0.2753 0.150 Uiso 1 1 calc R
O66 O 0.6689(6) 0.0276(5) 0.1793(5) 0.0731(18) Uani 1 1 d .
C67 C 0.6777(7) 0.0713(7) 0.1246(7) 0.063(2) Uani 1 1 d .
H67 H 0.7033 0.1409 0.1432 0.076 Uiso 1 1 calc R
N68 N 0.6531(6) 0.0269(6) 0.0365(5) 0.066(2) Uani 1 1 d .
C69 C 0.6096(9) -0.0777(7) 0.0032(7) 0.085(3) Uani 1 1 d .
H69A H 0.5373 -0.1078 -0.0608 0.128 Uiso 1 1 calc R
H69B H 0.5956 -0.1080 0.0499 0.128 Uiso 1 1 calc R
H69C H 0.6659 -0.0893 -0.0024 0.128 Uiso 1 1 calc R
C70 C 0.6632(10) 0.0855(9) -0.0278(8) 0.095(4) Uani 1 1 d .
H70A H 0.5910 0.0520 -0.0921 0.143 Uiso 1 1 calc R
H70B H 0.7264 0.0915 -0.0346 0.143 Uiso 1 1 calc R
H70C H 0.6789 0.1523 -0.0001 0.143 Uiso 1 1 calc R
O71 O 0.6876(6) 0.0791(5) 0.4656(5) 0.0752(19) Uani 1 1 d .
H71 H 0.7604 0.0811 0.5118 0.090 Uiso 1 1 d R
C72 C 0.6828(16) 0.1460(18) 0.5142(15) 0.165(13) Uani 1 1 d .
H72A H 0.7610 0.2001 0.5633 0.241 Uiso 1 1 calc R
H72B H 0.6433 0.1147 0.5467 0.241 Uiso 1 1 calc R
H72C H 0.6403 0.1734 0.4691 0.241 Uiso 1 1 calc R
O73 O 0.1238(4) 0.0669(4) 0.7322(4) 0.0435(12) Uani 1 1 d .
C74 C 0.0925(7) -0.0094(6) 0.7495(6) 0.0490(19) Uani 1 1 d .
H74 H 0.0822 -0.0655 0.7104 0.059 Uiso 1 1 calc R
N75 N 0.0705(6) -0.0227(5) 0.8190(5) 0.0591(18) Uiso 1 1 d .
C76 C 0.0774(9) 0.0582(8) 0.8770(8) 0.080(3) Uiso 1 1 d .
H76A H 0.1132 0.0599 0.9453 0.120 Uiso 1 1 calc R
H76B H -0.0003 0.0475 0.8522 0.120 Uiso 1 1 calc R
H76C H 0.1240 0.1221 0.8726 0.120 Uiso 1 1 calc R
C77 C 0.0287(9) -0.1198(8) 0.8350(8) 0.082(3) Uiso 1 1 d .
H77A H 0.0345 -0.1663 0.7964 0.123 Uiso 1 1 calc R
H77B H -0.0520 -0.1467 0.8148 0.123 Uiso 1 1 calc R
H77C H 0.0754 -0.1111 0.9045 0.123 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'
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
N23 Cd1 N22 86.70(17) . .
N23 Cd1 N24 85.30(17) . .
N22 Cd1 N24 148.15(18) . .
N23 Cd1 N21 148.86(17) . .
N22 Cd1 N21 85.61(17) . .
N24 Cd1 N21 85.51(17) . .
N23 Cd1 O61 103.51(18) . .
N22 Cd1 O61 119.2(2) . .
N24 Cd1 O61 92.7(2) . .
N21 Cd1 O61 106.59(18) . .
N21 C1 C20 125.2(5) . .
N21 C1 C2 108.9(5) . .
C20 C1 C2 125.8(5) . .
C3 C2 C1 107.6(5) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 106.3(5) . .
C2 C3 H3 126.9 . .
C4 C3 H3 126.8 . .
N21 C4 C5 125.4(5) . .
N21 C4 C3 109.2(5) . .
C5 C4 C3 125.3(6) . .
C4 C5 C6 126.3(6) . .
C4 C5 C25 116.8(5) . .
C6 C5 C25 116.8(5) . .
N22 C6 C5 126.3(5) . .
N22 C6 C7 108.0(5) . .
C5 C6 C7 125.7(5) . .
C8 C7 C6 108.4(6) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
C7 C8 C9 106.9(5) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N22 C9 C10 125.9(5) . .
N22 C9 C8 108.1(5) . .
C10 C9 C8 125.9(5) . .
C11 C10 C9 127.3(5) . .
C11 C10 C34 117.2(5) . .
C9 C10 C34 115.3(5) . .
N23 C11 C10 125.6(5) . .
N23 C11 C12 108.8(5) . .
C10 C11 C12 125.5(5) . .
C13 C12 C11 108.0(5) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 105.5(5) . .
C12 C13 H13 127.2 . .
C14 C13 H13 127.2 . .
N23 C14 N63 125.2(5) . .
N23 C14 C13 109.8(5) . .
N63 C14 C13 124.9(5) . .
N24 C16 N63 126.4(5) . .
N24 C16 C17 108.5(5) . .
N63 C16 C17 125.2(6) . .
C18 C17 C16 106.4(5) . .
C18 C17 H17 126.8 . .
C16 C17 H17 126.8 . .
C17 C18 C19 108.1(5) . .
C17 C18 H18 126.0 . .
C19 C18 H18 126.0 . .
N24 C19 C20 126.2(5) . .
N24 C19 C18 108.2(5) . .
C20 C19 C18 125.5(5) . .
C19 C20 C1 127.3(5) . .
C19 C20 C52 115.2(5) . .
C1 C20 C52 117.3(5) . .
C4 N21 C1 108.0(5) . .
C4 N21 Cd1 123.8(4) . .
C1 N21 Cd1 121.7(4) . .
C9 N22 C6 108.5(5) . .
C9 N22 Cd1 125.9(4) . .
C6 N22 Cd1 125.6(4) . .
C11 N23 C14 107.8(4) . .
C11 N23 Cd1 125.5(4) . .
C14 N23 Cd1 125.5(3) . .
C16 N24 C19 108.8(5) . .
C16 N24 Cd1 124.5(4) . .
C19 N24 Cd1 123.0(4) . .
C30 C25 C26 118.7(6) . .
C30 C25 C5 120.9(6) . .
C26 C25 C5 120.3(5) . .
C25 C26 C27 120.5(6) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 119.7(6) . .
C28 C27 C31 121.0(5) . .
C26 C27 C31 119.1(5) . .
C29 C28 C27 120.0(6) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.3(6) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 120.7(6) . .
C25 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
O33 C31 O32 122.1(6) . .
O33 C31 C27 119.2(5) . .
O32 C31 C27 118.6(5) . .
O33 C31 Cd2 62.5(3) . .
O32 C31 Cd2 59.9(3) . .
C27 C31 Cd2 170.3(4) . .
C31 O32 Cd2 92.1(4) . .
C31 O33 Cd2 89.8(4) . .
C35 C34 C39 117.6(5) . .
C35 C34 C10 120.5(5) . .
C39 C34 C10 122.0(5) . .
C36 C35 C34 122.2(5) . .
C36 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C35 C36 C37 118.1(5) . .
C35 C36 C40 121.2(6) . .
C37 C36 C40 120.7(5) . .
C38 C37 C36 120.8(5) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.2(6) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C38 C39 C34 121.2(6) . .
C38 C39 H39 119.4 . .
C34 C39 H39 119.4 . .
O42 C40 O41 122.0(6) . .
O42 C40 C36 119.3(6) . .
O41 C40 C36 118.6(5) . .
O42 C40 Cd3 59.6(3) . .
O41 C40 Cd3 62.7(3) . .
C36 C40 Cd3 172.9(4) . .
C40 O41 Cd3 89.2(4) . .
C40 O42 Cd3 92.5(4) . .
C44 C43 C48 117.3(5) . .
C44 C43 N63 121.3(5) . .
C48 C43 N63 121.3(5) . .
C45 C44 C43 121.1(6) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 120.2(5) . .
C44 C45 C49 118.6(5) . .
C46 C45 C49 121.2(5) . .
C47 C46 C45 119.5(5) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C48 C47 C46 120.0(6) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 121.8(5) . .
C47 C48 H48 119.1 . .
C43 C48 H48 119.1 . .
O50 C49 O51 119.9(5) . .
O50 C49 C45 120.4(5) . .
O51 C49 C45 119.6(5) . .
C49 O50 Cd2 97.9(3) . 2
C49 O50 Cd2 128.9(4) . 1_554
Cd2 O50 Cd2 108.00(15) 2 1_554
C49 O51 Cd3 125.5(4) . 1_454
C49 O51 Cd2 89.3(4) . 2
Cd3 O51 Cd2 113.70(16) 1_454 2
C53 C52 C57 118.1(5) . .
C53 C52 C20 118.7(5) . .
C57 C52 C20 123.2(5) . .
C54 C53 C52 121.2(5) . .
C54 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
C55 C54 C53 119.9(5) . .
C55 C54 C58 121.7(6) . .
C53 C54 C58 118.4(6) . .
C56 C55 C54 119.2(5) . .
C56 C55 H55 120.4 . .
C54 C55 H55 120.4 . .
C55 C56 C57 121.4(6) . .
C55 C56 H56 119.3 . .
C57 C56 H56 119.3 . .
C56 C57 C52 120.1(6) . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
O60 C58 O59 125.5(7) . .
O60 C58 C54 117.3(7) . .
O59 C58 C54 117.2(6) . .
C58 O59 Cd3 115.1(4) . 2
C58 O60 Cd2 163.8(7) . 1_454
C62 O61 Cd1 114.4(6) . .
O61 C62 N65 124.5(11) . .
O61 C62 H62 117.8 . .
N65 C62 H62 117.8 . .
C16 N63 C14 126.2(5) . .
C16 N63 C43 115.9(5) . .
C14 N63 C43 117.9(5) . .
N65 C64 H64A 109.5 . .
N65 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N65 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O73 Cd2 O60 91.1(2) . 1_656
O73 Cd2 O32 152.84(17) . .
O60 Cd2 O32 94.6(2) 1_656 .
O73 Cd2 O50 116.02(17) . 2
O60 Cd2 O50 120.4(2) 1_656 2
O32 Cd2 O50 83.62(16) . 2
O73 Cd2 O33 98.77(16) . .
O60 Cd2 O33 84.20(18) 1_656 .
O32 Cd2 O33 55.59(15) . .
O50 Cd2 O33 135.09(15) 2 .
O73 Cd2 O50 81.56(17) . 1_556
O60 Cd2 O50 167.5(2) 1_656 1_556
O32 Cd2 O50 87.69(16) . 1_556
O50 Cd2 O50 72.00(15) 2 1_556
O33 Cd2 O50 87.01(14) . 1_556
O73 Cd2 O51 85.97(16) . 2
O60 Cd2 O51 80.35(18) 1_656 2
O32 Cd2 O51 121.17(15) . 2
O50 Cd2 O51 52.65(14) 2 2
O33 Cd2 O51 163.93(13) . 2
O50 Cd2 O51 108.93(13) 1_556 2
O73 Cd2 C31 125.60(18) . .
O60 Cd2 C31 91.0(2) 1_656 .
O32 Cd2 C31 27.96(16) . .
O50 Cd2 C31 109.20(17) 2 .
O33 Cd2 C31 27.73(16) . .
O50 Cd2 C31 85.27(16) 1_556 .
O51 Cd2 C31 147.62(16) 2 .
O59 Cd3 O51 112.94(19) 2 1_656
O59 Cd3 O71 86.7(2) 2 .
O51 Cd3 O71 88.7(2) 1_656 .
O59 Cd3 O66 81.9(2) 2 .
O51 Cd3 O66 85.3(2) 1_656 .
O71 Cd3 O66 163.8(2) . .
O59 Cd3 O42 145.23(19) 2 .
O51 Cd3 O42 97.97(15) 1_656 .
O71 Cd3 O42 110.4(2) . .
O66 Cd3 O42 85.3(2) . .
O59 Cd3 O41 93.71(19) 2 .
O51 Cd3 O41 153.26(17) 1_656 .
O71 Cd3 O41 95.1(2) . .
O66 Cd3 O41 97.0(2) . .
O42 Cd3 O41 55.92(16) . .
O59 Cd3 C40 119.7(2) 2 .
O51 Cd3 C40 125.79(18) 1_656 .
O71 Cd3 C40 105.7(2) . .
O66 Cd3 C40 89.9(2) . .
O42 Cd3 C40 27.88(16) . .
O41 Cd3 C40 28.11(17) . .
C62 N65 C64 121.5(11) . .
C62 N65 C65 121.1(12) . .
C64 N65 C65 117.3(10) . .
N65 C65 H65A 109.5 . .
N65 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N65 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 O66 Cd3 131.3(6) . .
O66 C67 N68 123.0(9) . .
O66 C67 H67 118.5 . .
N68 C67 H67 118.5 . .
C67 N68 C69 120.8(9) . .
C67 N68 C70 119.6(9) . .
C69 N68 C70 119.4(8) . .
N68 C69 H69A 109.5 . .
N68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N68 C70 H70A 109.5 . .
N68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 O71 Cd3 125.5(13) . .
C72 O71 H71 105.7 . .
Cd3 O71 H71 105.9 . .
O71 C72 H72A 109.5 . .
O71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 O73 Cd2 123.9(5) . .
O73 C74 N75 125.2(7) . .
O73 C74 H74 117.4 . .
N75 C74 H74 117.4 . .
C74 N75 C76 120.0(8) . .
C74 N75 C77 122.7(8) . .
C76 N75 C77 117.0(8) . .
N75 C76 H76A 109.5 . .
N75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N75 C77 H77A 109.5 . .
N75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N23 2.179(5) .
Cd1 N22 2.182(5) .
Cd1 N24 2.196(5) .
Cd1 N21 2.207(4) .
Cd1 O61 2.355(5) .
C1 N21 1.373(7) .
C1 C20 1.419(8) .
C1 C2 1.430(8) .
C2 C3 1.367(8) .
C2 H2 0.9500 .
C3 C4 1.451(8) .
C3 H3 0.9500 .
C4 N21 1.355(7) .
C4 C5 1.416(8) .
C5 C6 1.423(8) .
C5 C25 1.500(8) .
C6 N22 1.376(7) .
C6 C7 1.437(8) .
C7 C8 1.343(9) .
C7 H7 0.9500 .
C8 C9 1.460(8) .
C8 H8 0.9500 .
C9 N22 1.364(7) .
C9 C10 1.426(8) .
C10 C11 1.408(8) .
C10 C34 1.493(7) .
C11 N23 1.365(7) .
C11 C12 1.443(8) .
C12 C13 1.371(8) .
C12 H12 0.9500 .
C13 C14 1.455(8) .
C13 H13 0.9500 .
C14 N23 1.366(7) .
C14 N63 1.435(8) .
C16 N24 1.365(8) .
C16 N63 1.417(8) .
C16 C17 1.463(8) .
C17 C18 1.372(8) .
C17 H17 0.9500 .
C18 C19 1.441(8) .
C18 H18 0.9500 .
C19 N24 1.379(7) .
C19 C20 1.411(8) .
C20 C52 1.496(7) .
C25 C30 1.390(8) .
C25 C26 1.391(9) .
C26 C27 1.402(8) .
C26 H26 0.9500 .
C27 C28 1.388(8) .
C27 C31 1.513(9) .
C28 C29 1.373(9) .
C28 H28 0.9500 .
C29 C30 1.393(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O33 1.252(7) .
C31 O32 1.262(7) .
C31 Cd2 2.691(7) .
O32 Cd2 2.330(5) .
O33 Cd2 2.386(4) .
C34 C35 1.403(8) .
C34 C39 1.405(8) .
C35 C36 1.394(8) .
C35 H35 0.9500 .
C36 C37 1.413(9) .
C36 C40 1.476(9) .
C37 C38 1.375(9) .
C37 H37 0.9500 .
C38 C39 1.388(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O42 1.255(7) .
C40 O41 1.264(8) .
C40 Cd3 2.682(6) .
O41 Cd3 2.383(5) .
O42 Cd3 2.315(5) .
C43 C44 1.395(8) .
C43 C48 1.402(8) .
C43 N63 1.484(8) .
C44 C45 1.390(8) .
C44 H44 0.9500 .
C45 C46 1.390(8) .
C45 C49 1.493(8) .
C46 C47 1.384(8) .
C46 H46 0.9500 .
C47 C48 1.380(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O50 1.259(7) .
C49 O51 1.269(7) .
O50 Cd2 2.371(4) 2
O50 Cd2 2.430(4) 1_554
O51 Cd3 2.261(4) 1_454
O51 Cd2 2.550(4) 2
C52 C53 1.394(8) .
C52 C57 1.400(8) .
C53 C54 1.388(8) .
C53 H53 0.9500 .
C54 C55 1.386(9) .
C54 C58 1.502(9) .
C55 C56 1.378(9) .
C55 H55 0.9500 .
C56 C57 1.383(8) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O60 1.249(8) .
C58 O59 1.259(9) .
O59 Cd3 2.188(5) 2
O60 Cd2 2.220(5) 1_454
O61 C62 1.306(11) .
C62 N65 1.305(11) .
C62 H62 0.9500 .
C64 N65 1.464(17) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
Cd2 O73 2.218(5) .
Cd2 O60 2.220(5) 1_656
Cd2 O50 2.371(4) 2
Cd2 O50 2.430(4) 1_556
Cd2 O51 2.550(4) 2
Cd3 O59 2.188(5) 2
Cd3 O51 2.261(4) 1_656
Cd3 O71 2.273(6) .
Cd3 O66 2.305(7) .
N65 C65 1.482(15) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
O66 C67 1.178(11) .
C67 N68 1.351(11) .
C67 H67 0.9500 .
N68 C69 1.419(11) .
N68 C70 1.452(12) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O71 C72 1.304(19) .
O71 H71 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O73 C74 1.185(9) .
C74 N75 1.327(10) .
C74 H74 0.9500 .
N75 C76 1.450(11) .
N75 C77 1.465(12) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 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 0.440 0.218 0.508 172 39 ' '
2 0.560 0.782 0.492 172 40 ' '
