#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507408.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_4507408
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         'C62 H45 Cd3 N7 O10, 0.66(C3 H7 N O)'
_chemical_formula_sum            'C63.98 H49.62 Cd3 N7.66 O10.66'
_chemical_formula_weight         1433.59
_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                92.4750(8)
_cell_angle_beta                 117.4952(9)
_cell_angle_gamma                115.0891(11)
_cell_formula_units_Z            2
_cell_length_a                   15.1307(2)
_cell_length_b                   15.7557(3)
_cell_length_c                   15.9818(4)
_cell_measurement_reflns_used    12483
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.64
_cell_volume                     2922.24(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39645
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432.7
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                8409
_reflns_number_total             11445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301728r_si_001.cif
_cod_data_source_block           6
_cod_original_cell_volume        2922.24(10)
_cod_database_code               4507408
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 -0.08122(4) 0.19291(3) 0.46730(3) 0.02706(15) Uani 1 1 d .
C1 C 0.0218(5) 0.1564(4) 0.6779(4) 0.0236(13) Uani 1 1 d .
C2 C 0.1231(5) 0.1519(5) 0.7507(5) 0.0274(14) Uani 1 1 d .
H2 H 0.1486 0.1565 0.8182 0.033 Uiso 1 1 calc R
C3 C 0.1733(5) 0.1398(5) 0.7025(4) 0.0262(14) Uani 1 1 d .
H3 H 0.2402 0.1336 0.7303 0.031 Uiso 1 1 calc R
C4 C 0.1068(5) 0.1380(5) 0.6016(5) 0.0273(14) Uani 1 1 d .
C5 C 0.1341(5) 0.1313(4) 0.5287(4) 0.0223(13) Uani 1 1 d .
C6 C 0.0691(5) 0.1240(4) 0.4287(5) 0.0235(13) Uani 1 1 d .
C7 C 0.0991(5) 0.1169(4) 0.3563(5) 0.0269(14) Uani 1 1 d .
H7 H 0.1658 0.1157 0.3672 0.032 Uiso 1 1 calc R
C8 C 0.0141(5) 0.1121(4) 0.2694(4) 0.0259(13) Uani 1 1 d .
H8 H 0.0102 0.1063 0.2082 0.031 Uiso 1 1 calc R
C9 C -0.0694(5) 0.1175(4) 0.2866(4) 0.0238(13) Uani 1 1 d .
C10 C -0.1706(5) 0.1155(4) 0.2173(4) 0.0242(13) Uani 1 1 d .
C11 C -0.2515(5) 0.1238(5) 0.2340(5) 0.0302(15) Uani 1 1 d .
C12 C -0.3657(5) 0.1012(6) 0.1582(5) 0.0354(16) Uani 1 1 d .
H12 H -0.3977 0.0831 0.0889 0.042 Uiso 1 1 calc R
C13 C -0.4185(6) 0.1103(5) 0.2039(5) 0.0338(15) Uani 1 1 d .
H13 H -0.4948 0.0995 0.1726 0.041 Uiso 1 1 calc R
C14 C -0.3379(5) 0.1397(5) 0.3095(5) 0.0280(14) Uani 1 1 d .
C15 C -0.3622(5) 0.1516(4) 0.3826(4) 0.0235(13) Uani 1 1 d .
C16 C -0.2945(5) 0.1634(4) 0.4846(4) 0.0223(13) Uani 1 1 d .
C17 C -0.3241(5) 0.1687(5) 0.5588(5) 0.0260(13) Uani 1 1 d .
H17 H -0.3918 0.1678 0.5480 0.031 Uiso 1 1 calc R
C18 C -0.2392(5) 0.1752(4) 0.6451(4) 0.0246(13) Uani 1 1 d .
H18 H -0.2356 0.1797 0.7061 0.030 Uiso 1 1 calc R
C19 C -0.1526(5) 0.1738(4) 0.6270(4) 0.0220(12) Uani 1 1 d .
C20 C -0.0541(5) 0.1708(4) 0.6965(4) 0.0214(12) Uani 1 1 d .
N21 N 0.0152(4) 0.1462(4) 0.5890(4) 0.0242(11) Uani 1 1 d .
N22 N -0.0338(4) 0.1249(4) 0.3835(4) 0.0233(11) Uani 1 1 d .
N23 N -0.2380(4) 0.1471(4) 0.3240(4) 0.0306(12) Uani 1 1 d .
N24 N -0.1884(4) 0.1684(3) 0.5299(4) 0.0211(10) Uani 1 1 d .
C25 C 0.2514(5) 0.1440(4) 0.5666(5) 0.0241(13) Uani 1 1 d .
C26 C 0.3478(5) 0.2352(4) 0.6313(4) 0.0242(13) Uani 1 1 d .
H26 H 0.3368 0.2867 0.6491 0.029 Uiso 1 1 calc R
C27 C 0.4581(5) 0.2519(4) 0.6699(5) 0.0266(14) Uani 1 1 d .
C28 C 0.4746(5) 0.1764(5) 0.6454(5) 0.0318(15) Uani 1 1 d .
H28 H 0.5503 0.1866 0.6733 0.038 Uiso 1 1 calc R
C29 C 0.3813(6) 0.0872(5) 0.5807(6) 0.0359(17) Uani 1 1 d .
H29 H 0.3929 0.0364 0.5625 0.043 Uiso 1 1 calc R
C30 C 0.2692(5) 0.0701(4) 0.5413(5) 0.0289(14) Uani 1 1 d .
H30 H 0.2053 0.0077 0.4972 0.035 Uiso 1 1 calc R
C31 C 0.5571(5) 0.3527(5) 0.7362(5) 0.0395(17) Uani 1 1 d .
O32 O 0.5349(4) 0.4165(4) 0.7514(5) 0.0591(17) Uani 1 1 d .
O33 O 0.6574(4) 0.3671(4) 0.7697(4) 0.0556(16) Uani 1 1 d .
C34 C -0.1983(5) 0.1019(5) 0.1124(5) 0.0271(14) Uani 1 1 d .
C35 C -0.2008(5) 0.1763(4) 0.0685(5) 0.0256(13) Uani 1 1 d .
H35 H -0.1876 0.2346 0.1041 0.031 Uiso 1 1 calc R
C36 C -0.2225(5) 0.1654(5) -0.0275(4) 0.0260(13) Uani 1 1 d .
C37 C -0.2461(5) 0.0795(5) -0.0804(4) 0.0270(14) Uani 1 1 d .
H37 H -0.2633 0.0714 -0.1464 0.032 Uiso 1 1 calc R
C38 C -0.2449(5) 0.0066(5) -0.0395(5) 0.0335(16) Uani 1 1 d .
H38 H -0.2607 -0.0522 -0.0768 0.040 Uiso 1 1 calc R
C39 C -0.2207(5) 0.0165(5) 0.0573(5) 0.0318(15) Uani 1 1 d .
H39 H -0.2196 -0.0353 0.0854 0.038 Uiso 1 1 calc R
C40 C -0.2118(5) 0.2515(5) -0.0685(5) 0.0288(14) Uani 1 1 d .
O41 O -0.1895(4) 0.3302(3) -0.0163(3) 0.0370(11) Uani 1 1 d .
O42 O -0.2217(4) 0.2453(3) -0.1509(3) 0.0317(10) Uani 1 1 d .
C43 C -0.4768(5) 0.1443(5) 0.3488(4) 0.0230(13) Uani 1 1 d .
C44 C -0.4996(5) 0.2143(5) 0.3093(4) 0.0239(13) Uani 1 1 d .
H44 H -0.4421 0.2675 0.3053 0.029 Uiso 1 1 calc R
C45 C -0.6063(5) 0.2078(4) 0.2753(4) 0.0250(13) Uani 1 1 d .
C46 C -0.6901(5) 0.1303(5) 0.2812(5) 0.0293(14) Uani 1 1 d .
H46 H -0.7631 0.1249 0.2574 0.035 Uiso 1 1 calc R
C47 C -0.6680(5) 0.0614(5) 0.3212(5) 0.0294(14) Uani 1 1 d .
H47 H -0.7254 0.0093 0.3264 0.035 Uiso 1 1 calc R
C48 C -0.5629(5) 0.0665(5) 0.3543(4) 0.0264(14) Uani 1 1 d .
H48 H -0.5493 0.0174 0.3807 0.032 Uiso 1 1 calc R
C49 C -0.6281(5) 0.2863(5) 0.2363(5) 0.0312(15) Uani 1 1 d .
O50 O -0.5455(4) 0.3651(3) 0.2491(4) 0.0406(12) Uani 1 1 d .
O51 O -0.7292(4) 0.2725(3) 0.1950(4) 0.0395(12) Uani 1 1 d .
C52 C -0.0261(5) 0.1846(4) 0.8003(4) 0.0216(12) Uani 1 1 d .
C53 C 0.0034(5) 0.2734(4) 0.8567(4) 0.0221(13) Uani 1 1 d .
H53 H -0.0016 0.3231 0.8264 0.027 Uiso 1 1 calc R
C54 C 0.0395(5) 0.2903(4) 0.9557(4) 0.0230(13) Uani 1 1 d .
C55 C 0.0449(5) 0.2167(4) 1.0009(4) 0.0224(12) Uani 1 1 d .
H55 H 0.0710 0.2283 1.0692 0.027 Uiso 1 1 calc R
C56 C 0.0117(5) 0.1268(5) 0.9453(4) 0.0257(13) Uani 1 1 d .
H56 H 0.0121 0.0759 0.9750 0.031 Uiso 1 1 calc R
C57 C -0.0222(5) 0.1106(4) 0.8462(4) 0.0233(13) Uani 1 1 d .
H57 H -0.0429 0.0493 0.8092 0.028 Uiso 1 1 calc R
C58 C 0.0774(5) 0.3885(5) 1.0153(4) 0.0256(13) Uani 1 1 d .
O59 O 0.0408(3) 0.4424(3) 0.9717(3) 0.0271(10) Uani 1 1 d .
O60 O 0.1460(4) 0.4175(3) 1.1069(3) 0.0330(11) Uani 1 1 d .
O61 O 0.0584(7) 0.3599(6) 0.5465(7) 0.097(2) Uani 1 1 d U
C62 C 0.1494(13) 0.3708(11) 0.6315(11) 0.111(4) Uani 1 1 d U
H62 H 0.1464 0.3124 0.6469 0.133 Uiso 1 1 calc R
N63 N 0.2484(11) 0.4603(10) 0.6997(10) 0.128(4) Uani 1 1 d U
C64 C 0.2360(18) 0.5489(12) 0.6598(15) 0.168(7) Uani 1 1 d U
H64A H 0.3036 0.5907 0.6566 0.252 Uiso 1 1 calc R
H64B H 0.2305 0.5879 0.7047 0.252 Uiso 1 1 calc R
H64C H 0.1665 0.5222 0.5937 0.252 Uiso 1 1 calc R
C65 C 0.3523(13) 0.4678(14) 0.7912(12) 0.149(6) Uani 1 1 d U
H65A H 0.3541 0.4904 0.8504 0.223 Uiso 1 1 calc R
H65B H 0.4231 0.5146 0.7950 0.223 Uiso 1 1 calc R
H65C H 0.3465 0.4032 0.7871 0.223 Uiso 1 1 calc R
Cd2 Cd 0.84647(3) 0.42077(3) 0.88264(3) 0.02453(14) Uani 1 1 d .
N66 N 0.8855(6) 0.4532(5) 0.7635(5) 0.0508(15) Uani 1 1 d U
C67 C 0.9909(12) 0.5350(10) 0.7895(11) 0.106(4) Uani 1 1 d U
H67 H 1.0457 0.5737 0.8566 0.127 Uiso 1 1 calc R
C68 C 1.0153(16) 0.5599(14) 0.7147(14) 0.155(5) Uani 1 1 d U
H68 H 1.0872 0.6164 0.7357 0.186 Uiso 1 1 calc R
C69 C 0.9407(15) 0.5070(13) 0.6089(13) 0.146(5) Uani 1 1 d U
H69 H 0.9571 0.5226 0.5591 0.175 Uiso 1 1 calc R
C70 C 0.8413(14) 0.4297(12) 0.5958(11) 0.123(4) Uani 1 1 d U
H70 H 0.7840 0.3870 0.5306 0.148 Uiso 1 1 calc R
C71 C 0.8165(10) 0.4079(8) 0.6722(7) 0.073(2) Uani 1 1 d U
H71 H 0.7424 0.3553 0.6521 0.087 Uiso 1 1 calc R
Cd3 Cd 0.67665(4) 0.56909(3) 0.80688(4) 0.03564(16) Uani 1 1 d .
N72 N 0.6789(6) 0.5488(5) 0.6597(5) 0.0537(16) Uani 1 1 d U
C73 C 0.7454(10) 0.6220(8) 0.6449(9) 0.080(3) Uani 1 1 d U
H73 H 0.8004 0.6811 0.6980 0.096 Uiso 1 1 calc R
C74 C 0.7423(13) 0.6204(10) 0.5552(10) 0.110(4) Uani 1 1 d U
H74 H 0.7938 0.6760 0.5478 0.131 Uiso 1 1 calc R
C75 C 0.6644(12) 0.5379(10) 0.4821(10) 0.100(3) Uani 1 1 d U
H75 H 0.6586 0.5350 0.4201 0.121 Uiso 1 1 calc R
C76 C 0.5928(11) 0.4576(9) 0.4922(8) 0.091(3) Uani 1 1 d U
H76 H 0.5411 0.3968 0.4411 0.110 Uiso 1 1 calc R
C77 C 0.5996(9) 0.4693(8) 0.5811(7) 0.074(2) Uani 1 1 d U
H77 H 0.5434 0.4167 0.5871 0.089 Uiso 1 1 calc R
O78 O 0.6829(6) 0.5713(5) 0.9533(5) 0.0715(19) Uani 1 1 d .
H78 H 0.6845 0.5310 0.9859 0.085 Uiso 1 1 calc R
C79 C 0.6802(12) 0.6496(10) 1.0018(9) 0.103(4) Uani 1 1 d .
H79A H 0.6933 0.6437 1.0668 0.155 Uiso 1 1 calc R
H79B H 0.6048 0.6444 0.9615 0.155 Uiso 1 1 calc R
H79C H 0.7405 0.7133 1.0099 0.155 Uiso 1 1 calc R
O80 O 0.4097(14) 0.5947(9) 0.0090(11) 0.117(5) Uani 0.66 1 d PU
N82 N 0.4817(11) 0.7606(10) 0.0547(10) 0.076(3) Uani 0.66 1 d PU
C81 C 0.4284(16) 0.6734(13) 0.0581(14) 0.086(4) Uani 0.66 1 d PU
H81 H 0.4002 0.6665 0.1011 0.103 Uiso 0.66 1 calc PR
C83 C 0.5417(18) 0.7782(16) 0.0061(17) 0.108(6) Uani 0.66 1 d PU
H83A H 0.5881 0.7461 0.0262 0.163 Uiso 0.66 1 calc PR
H83B H 0.5921 0.8490 0.0236 0.163 Uiso 0.66 1 calc PR
H83C H 0.4867 0.7517 -0.0655 0.163 Uiso 0.66 1 calc PR
C84 C 0.5035(13) 0.8435(11) 0.1089(12) 0.077(4) Uani 0.66 1 d PU
H84A H 0.5076 0.8341 0.1705 0.116 Uiso 0.66 1 calc PR
H84B H 0.4417 0.8578 0.0712 0.116 Uiso 0.66 1 calc PR
H84C H 0.5770 0.8984 0.1241 0.116 Uiso 0.66 1 calc PR
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
N24 Cd1 N23 86.11(18) . .
N24 Cd1 N22 146.39(18) . .
N23 Cd1 N22 84.96(18) . .
N24 Cd1 N21 84.72(17) . .
N23 Cd1 N21 146.4(2) . .
N22 Cd1 N21 85.02(18) . .
N24 Cd1 O61 102.8(2) . .
N23 Cd1 O61 120.4(3) . .
N22 Cd1 O61 109.6(2) . .
N21 Cd1 O61 93.2(3) . .
N21 C1 C20 125.9(5) . .
N21 C1 C2 108.2(5) . .
C20 C1 C2 125.9(6) . .
C3 C2 C1 106.6(5) . .
C3 C2 H2 126.7 . .
C1 C2 H2 126.7 . .
C2 C3 C4 107.9(5) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N21 C4 C5 125.9(6) . .
N21 C4 C3 108.8(5) . .
C5 C4 C3 125.3(5) . .
C6 C5 C4 127.3(5) . .
C6 C5 C25 117.3(5) . .
C4 C5 C25 115.1(5) . .
N22 C6 C5 125.7(5) . .
N22 C6 C7 108.4(5) . .
C5 C6 C7 125.9(5) . .
C8 C7 C6 107.1(5) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.9(5) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N22 C9 C10 124.5(5) . .
N22 C9 C8 108.5(5) . .
C10 C9 C8 127.0(6) . .
C9 C10 C11 127.5(6) . .
C9 C10 C34 116.6(5) . .
C11 C10 C34 115.9(5) . .
N23 C11 C10 125.8(5) . .
N23 C11 C12 108.5(5) . .
C10 C11 C12 125.5(6) . .
C13 C12 C11 107.4(6) . .
C13 C12 H12 126.3 . .
C11 C12 H12 126.3 . .
C12 C13 C14 107.6(6) . .
C12 C13 H13 126.2 . .
C14 C13 H13 126.2 . .
N23 C14 C15 126.7(6) . .
N23 C14 C13 107.9(5) . .
C15 C14 C13 125.2(5) . .
C14 C15 C16 127.4(5) . .
C14 C15 C43 117.0(5) . .
C16 C15 C43 115.5(5) . .
N24 C16 C15 124.6(5) . .
N24 C16 C17 108.2(5) . .
C15 C16 C17 127.1(5) . .
C18 C17 C16 108.2(5) . .
C18 C17 H17 125.9 . .
C16 C17 H17 125.9 . .
C17 C18 C19 107.0(5) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
N24 C19 C20 126.0(5) . .
N24 C19 C18 108.6(5) . .
C20 C19 C18 125.2(6) . .
C1 C20 C19 126.5(6) . .
C1 C20 C52 116.0(5) . .
C19 C20 C52 117.5(5) . .
C4 N21 C1 108.5(5) . .
C4 N21 Cd1 123.3(4) . .
C1 N21 Cd1 124.3(4) . .
C9 N22 C6 108.0(5) . .
C9 N22 Cd1 124.5(4) . .
C6 N22 Cd1 122.2(4) . .
C11 N23 C14 108.6(5) . .
C11 N23 Cd1 125.6(4) . .
C14 N23 Cd1 125.7(4) . .
C19 N24 C16 107.9(5) . .
C19 N24 Cd1 125.0(4) . .
C16 N24 Cd1 126.0(4) . .
C30 C25 C26 118.4(5) . .
C30 C25 C5 123.3(5) . .
C26 C25 C5 118.2(5) . .
C27 C26 C25 121.5(5) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 119.5(6) . .
C26 C27 C31 118.4(6) . .
C28 C27 C31 122.1(5) . .
C29 C28 C27 119.8(5) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 120.8(6) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C25 C30 C29 120.0(5) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
O32 C31 O33 124.4(7) . .
O32 C31 C27 118.0(6) . .
O33 C31 C27 117.6(6) . .
C31 O32 Cd3 115.6(4) . .
C31 O33 Cd2 158.3(6) . .
C39 C34 C35 118.3(6) . .
C39 C34 C10 121.6(6) . .
C35 C34 C10 120.1(5) . .
C34 C35 C36 120.4(6) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C37 C36 C35 119.8(6) . .
C37 C36 C40 121.2(6) . .
C35 C36 C40 119.0(6) . .
C38 C37 C36 120.6(6) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 120.8(6) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C34 C39 C38 120.2(6) . .
C34 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
O42 C40 O41 121.6(6) . .
O42 C40 C36 119.5(6) . .
O41 C40 C36 118.9(6) . .
O42 C40 Cd2 64.2(4) . 1_454
O41 C40 Cd2 58.0(3) . 1_454
C36 C40 Cd2 170.1(4) . 1_454
C40 O41 Cd2 93.7(4) . 1_454
C40 O42 Cd2 88.4(4) . 1_454
C44 C43 C48 118.7(5) . .
C44 C43 C15 119.8(6) . .
C48 C43 C15 121.5(5) . .
C43 C44 C45 120.9(6) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C46 C45 C44 119.5(6) . .
C46 C45 C49 120.2(5) . .
C44 C45 C49 120.3(6) . .
C47 C46 C45 120.1(6) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 121.0(6) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C47 C48 C43 119.9(6) . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
O50 C49 O51 121.6(6) . .
O50 C49 C45 119.6(5) . .
O51 C49 C45 118.7(6) . .
O50 C49 Cd3 64.9(3) . 2_566
O51 C49 Cd3 57.3(3) . 2_566
C45 C49 Cd3 169.0(5) . 2_566
C49 O50 Cd3 87.5(4) . 2_566
C49 O51 Cd3 94.9(4) . 2_566
C53 C52 C57 118.1(5) . .
C53 C52 C20 120.8(5) . .
C57 C52 C20 121.0(5) . .
C54 C53 C52 121.4(5) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C53 C54 C55 119.9(5) . .
C53 C54 C58 119.9(5) . .
C55 C54 C58 120.1(5) . .
C56 C55 C54 119.5(5) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C55 C56 C57 120.5(6) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C56 C57 C52 120.5(5) . .
C56 C57 H57 119.7 . .
C52 C57 H57 119.7 . .
O60 C58 O59 120.6(5) . .
O60 C58 C54 120.2(5) . .
O59 C58 C54 119.2(5) . .
C58 O59 Cd2 95.2(3) . 2_667
C58 O59 Cd2 131.0(4) . 1_455
Cd2 O59 Cd2 106.57(15) 2_667 1_455
C58 O60 Cd3 128.3(4) . 2_667
C58 O60 Cd2 91.1(4) . 2_667
Cd3 O60 Cd2 113.41(18) 2_667 2_667
C62 O61 Cd1 110.2(8) . .
O61 C62 N63 126.4(14) . .
O61 C62 H62 116.8 . .
N63 C62 H62 116.8 . .
C62 N63 C65 124.0(14) . .
C62 N63 C64 108.7(13) . .
C65 N63 C64 127.1(14) . .
N63 C64 H64A 109.5 . .
N63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N63 C65 H65A 109.5 . .
N63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N66 Cd2 O33 88.9(2) . .
N66 Cd2 O41 155.4(2) . 1_656
O33 Cd2 O41 94.93(19) . 1_656
N66 Cd2 O59 114.4(2) . 2_667
O33 Cd2 O59 122.34(18) . 2_667
O41 Cd2 O59 83.85(16) 1_656 2_667
N66 Cd2 O42 101.2(2) . 1_656
O33 Cd2 O42 82.45(18) . 1_656
O41 Cd2 O42 55.51(15) 1_656 1_656
O59 Cd2 O42 135.43(15) 2_667 1_656
N66 Cd2 O59 83.06(19) . 1_655
O33 Cd2 O59 164.22(19) . 1_655
O41 Cd2 O59 86.97(16) 1_656 1_655
O59 Cd2 O59 73.42(15) 2_667 1_655
O42 Cd2 O59 85.78(14) 1_656 1_655
N66 Cd2 O60 83.4(2) . 2_667
O33 Cd2 O60 81.21(17) . 2_667
O41 Cd2 O60 121.29(16) 1_656 2_667
O59 Cd2 O60 53.03(14) 2_667 2_667
O42 Cd2 O60 162.97(14) 1_656 2_667
O59 Cd2 O60 111.15(14) 1_655 2_667
N66 Cd2 C40 127.7(2) . 1_656
O33 Cd2 C40 90.61(19) . 1_656
O41 Cd2 C40 28.22(17) 1_656 1_656
O59 Cd2 C40 109.55(17) 2_667 1_656
O42 Cd2 C40 27.46(17) 1_656 1_656
O59 Cd2 C40 83.66(16) 1_655 1_656
O60 Cd2 C40 147.94(17) 2_667 1_656
C71 N66 C67 115.7(10) . .
C71 N66 Cd2 125.4(7) . .
C67 N66 Cd2 118.7(7) . .
N66 C67 C68 119.8(13) . .
N66 C67 H67 120.1 . .
C68 C67 H67 120.1 . .
C67 C68 C69 126.5(16) . .
C67 C68 H68 116.8 . .
C69 C68 H68 116.8 . .
C70 C69 C68 106.4(15) . .
C70 C69 H69 126.8 . .
C68 C69 H69 126.8 . .
C69 C70 C71 126.3(15) . .
C69 C70 H70 116.9 . .
C71 C70 H70 116.9 . .
N66 C71 C70 125.2(12) . .
N66 C71 H71 117.4 . .
C70 C71 H71 117.4 . .
O32 Cd3 O51 146.85(19) . 2_566
O32 Cd3 O60 112.73(19) . 2_667
O51 Cd3 O60 100.03(16) 2_566 2_667
O32 Cd3 O78 85.8(2) . .
O51 Cd3 O78 102.5(2) 2_566 .
O60 Cd3 O78 85.0(2) 2_667 .
O32 Cd3 N72 90.5(2) . .
O51 Cd3 N72 84.8(2) 2_566 .
O60 Cd3 N72 89.2(2) 2_667 .
O78 Cd3 N72 171.4(2) . .
O32 Cd3 O50 92.90(18) . 2_566
O51 Cd3 O50 55.25(16) 2_566 2_566
O60 Cd3 O50 153.82(16) 2_667 2_566
O78 Cd3 O50 91.8(2) . 2_566
N72 Cd3 O50 96.2(2) . 2_566
O32 Cd3 C49 119.5(2) . 2_566
O51 Cd3 C49 27.77(18) 2_566 2_566
O60 Cd3 C49 127.69(19) 2_667 2_566
O78 Cd3 C49 100.1(2) . 2_566
N72 Cd3 C49 88.4(2) . 2_566
O50 Cd3 C49 27.63(18) 2_566 2_566
C73 N72 C77 115.1(9) . .
C73 N72 Cd3 120.5(6) . .
C77 N72 Cd3 123.3(7) . .
N72 C73 C74 124.5(11) . .
N72 C73 H73 117.8 . .
C74 C73 H73 117.8 . .
C75 C74 C73 116.7(13) . .
C75 C74 H74 121.6 . .
C73 C74 H74 121.6 . .
C74 C75 C76 122.4(13) . .
C74 C75 H75 118.8 . .
C76 C75 H75 118.8 . .
C75 C76 C77 115.7(12) . .
C75 C76 H76 122.1 . .
C77 C76 H76 122.1 . .
N72 C77 C76 125.1(11) . .
N72 C77 H77 117.4 . .
C76 C77 H77 117.4 . .
C79 O78 Cd3 120.4(7) . .
C79 O78 H78 109.5 . .
Cd3 O78 H78 130.1 . .
O78 C79 H79A 109.5 . .
O78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
O78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C81 N82 C84 125.6(17) . .
C81 N82 C83 119.7(17) . .
C84 N82 C83 113.7(15) . .
N82 C81 O80 126.1(18) . .
N82 C81 H81 116.9 . .
O80 C81 H81 116.9 . .
N82 C83 H83A 109.5 . .
N82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N82 C84 H84A 109.5 . .
N82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N24 2.186(5) .
Cd1 N23 2.187(5) .
Cd1 N22 2.207(5) .
Cd1 N21 2.207(5) .
Cd1 O61 2.349(8) .
C1 N21 1.374(8) .
C1 C20 1.410(8) .
C1 C2 1.470(8) .
C2 C3 1.363(9) .
C2 H2 0.9500 .
C3 C4 1.445(9) .
C3 H3 0.9500 .
C4 N21 1.369(7) .
C4 C5 1.418(9) .
C5 C6 1.403(9) .
C5 C25 1.501(7) .
C6 N22 1.388(7) .
C6 C7 1.442(9) .
C7 C8 1.360(9) .
C7 H7 0.9500 .
C8 C9 1.444(8) .
C8 H8 0.9500 .
C9 N22 1.366(8) .
C9 C10 1.401(8) .
C10 C11 1.422(8) .
C10 C34 1.508(9) .
C11 N23 1.366(8) .
C11 C12 1.445(9) .
C12 C13 1.350(9) .
C12 H12 0.9500 .
C13 C14 1.451(9) .
C13 H13 0.9500 .
C14 N23 1.369(8) .
C14 C15 1.405(9) .
C15 C16 1.418(8) .
C15 C43 1.507(7) .
C16 N24 1.387(7) .
C16 C17 1.460(9) .
C17 C18 1.343(8) .
C17 H17 0.9500 .
C18 C19 1.474(8) .
C18 H18 0.9500 .
C19 N24 1.372(8) .
C19 C20 1.412(8) .
C20 C52 1.489(8) .
C25 C30 1.385(8) .
C25 C26 1.401(8) .
C26 C27 1.377(8) .
C26 H26 0.9500 .
C27 C28 1.391(9) .
C27 C31 1.503(9) .
C28 C29 1.372(9) .
C28 H28 0.9500 .
C29 C30 1.398(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O32 1.235(9) .
C31 O33 1.260(8) .
O32 Cd3 2.203(5) .
O33 Cd2 2.282(4) .
C34 C39 1.391(9) .
C34 C35 1.397(9) .
C35 C36 1.398(9) .
C35 H35 0.9500 .
C36 C37 1.375(9) .
C36 C40 1.511(9) .
C37 C38 1.348(9) .
C37 H37 0.9500 .
C38 C39 1.399(10) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O42 1.248(8) .
C40 O41 1.282(8) .
C40 Cd2 2.706(7) 1_454
O41 Cd2 2.300(5) 1_454
O42 Cd2 2.436(5) 1_454
C43 C44 1.384(8) .
C43 C48 1.403(9) .
C44 C45 1.398(8) .
C44 H44 0.9500 .
C45 C46 1.385(9) .
C45 C49 1.499(9) .
C46 C47 1.367(9) .
C46 H46 0.9500 .
C47 C48 1.388(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O50 1.254(8) .
C49 O51 1.264(7) .
C49 Cd3 2.701(6) 2_566
O50 Cd3 2.448(4) 2_566
O51 Cd3 2.282(5) 2_566
C52 C53 1.401(8) .
C52 C57 1.411(8) .
C53 C54 1.383(8) .
C53 H53 0.9500 .
C54 C55 1.405(8) .
C54 C58 1.500(8) .
C55 C56 1.387(8) .
C55 H55 0.9500 .
C56 C57 1.393(9) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O60 1.252(7) .
C58 O59 1.267(7) .
O59 Cd2 2.400(4) 2_667
O59 Cd2 2.456(4) 1_455
O60 Cd3 2.286(4) 2_667
O60 Cd2 2.497(4) 2_667
O61 C62 1.350(16) .
C62 N63 1.410(17) .
C62 H62 0.9500 .
N63 C65 1.526(19) .
N63 C64 1.61(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
Cd2 N66 2.259(7) .
Cd2 O41 2.300(5) 1_656
Cd2 O59 2.400(4) 2_667
Cd2 O42 2.436(5) 1_656
Cd2 O59 2.456(4) 1_655
Cd2 O60 2.497(4) 2_667
Cd2 C40 2.706(7) 1_656
N66 C71 1.265(11) .
N66 C67 1.405(14) .
C67 C68 1.430(19) .
C67 H67 0.9500 .
C68 C69 1.46(2) .
C68 H68 0.9500 .
C69 C70 1.39(2) .
C69 H69 0.9500 .
C70 C71 1.448(16) .
C70 H70 0.9500 .
C71 H71 0.9500 .
Cd3 O51 2.282(5) 2_566
Cd3 O60 2.286(4) 2_667
Cd3 O78 2.296(7) .
Cd3 N72 2.377(8) .
Cd3 O50 2.448(4) 2_566
Cd3 C49 2.701(6) 2_566
N72 C73 1.288(12) .
N72 C77 1.336(11) .
C73 C74 1.412(16) .
C73 H73 0.9500 .
C74 C75 1.320(17) .
C74 H74 0.9500 .
C75 C76 1.348(17) .
C75 H75 0.9500 .
C76 C77 1.376(15) .
C76 H76 0.9500 .
C77 H77 0.9500 .
O78 C79 1.455(13) .
O78 H78 0.8400 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
O80 C81 1.28(2) .
N82 C81 1.284(19) .
N82 C84 1.35(2) .
N82 C83 1.40(2) .
C81 H81 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O78 H78 O80 0.84 1.92 2.641(14) 143 2_666
