#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507406.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_4507406
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
'C156 H112 Cd6 N20 O18, 4(C5 H5 N), 2(C H4 O)'
_chemical_formula_sum            'C178 H140 Cd6 N24 O20'
_chemical_formula_weight         3609.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 108.5978(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2876(3)
_cell_length_b                   15.7800(3)
_cell_length_c                   29.0197(5)
_cell_measurement_reflns_used    18697?
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.16
_cell_volume                     7937.1(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51754
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.948
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.143
_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     1011
_refine_ls_number_reflns         14029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0887P)²+47.1859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                11190
_reflns_number_total             14029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301728r_si_001.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4507406
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
Cd1 Cd -0.05173(3) 1.02184(3) 0.120197(17) 0.02872(14) Uani 1 1 d .
C1 C 0.0461(3) 1.1728(4) 0.18449(19) 0.0182(12) Uani 1 1 d .
C2 C 0.1241(3) 1.1940(4) 0.2141(2) 0.0186(12) Uani 1 1 d .
H2 H 0.1427 1.2487 0.2257 0.022 Uiso 1 1 calc R
C3 C 0.1652(3) 1.1214(4) 0.2221(2) 0.0208(12) Uani 1 1 d .
H3 H 0.2183 1.1161 0.2403 0.025 Uiso 1 1 calc R
C4 C 0.1145(3) 1.0528(4) 0.19808(19) 0.0169(12) Uani 1 1 d .
C5 C 0.1340(3) 0.9674(4) 0.2001(2) 0.0197(12) Uani 1 1 d .
C6 C 0.0852(3) 0.8978(4) 0.1789(2) 0.0184(12) Uani 1 1 d .
C7 C 0.1070(3) 0.8100(4) 0.1828(2) 0.0215(13) Uani 1 1 d .
H7 H 0.1576 0.7881 0.1974 0.026 Uiso 1 1 calc R
C8 C 0.0420(3) 0.7637(4) 0.1620(2) 0.0205(12) Uani 1 1 d .
H8 H 0.0385 0.7037 0.1599 0.025 Uiso 1 1 calc R
C9 C -0.0212(3) 0.8240(3) 0.14345(19) 0.0155(11) Uani 1 1 d .
C10 C -0.0990(3) 0.8031(3) 0.1230(2) 0.0180(12) Uani 1 1 d .
C11 C -0.1608(3) 0.8599(3) 0.1070(2) 0.0176(12) Uani 1 1 d .
C12 C -0.2415(3) 0.8361(4) 0.0877(2) 0.0200(12) Uani 1 1 d .
H12 H -0.2613 0.7799 0.0828 0.024 Uiso 1 1 calc R
C13 C -0.2832(3) 0.9078(4) 0.0779(2) 0.0210(12) Uani 1 1 d .
H13 H -0.3378 0.9118 0.0645 0.025 Uiso 1 1 calc R
C14 C -0.2291(3) 0.9786(4) 0.09169(19) 0.0179(12) Uani 1 1 d .
C15 C -0.2499(3) 1.0655(4) 0.0909(2) 0.0184(12) Uani 1 1 d .
C16 C -0.1998(3) 1.1337(4) 0.10981(19) 0.0189(12) Uani 1 1 d .
C17 C -0.2213(3) 1.2228(4) 0.1060(2) 0.0239(13) Uani 1 1 d .
H17 H -0.2716 1.2451 0.0911 0.029 Uiso 1 1 calc R
C18 C -0.1564(3) 1.2682(4) 0.1277(2) 0.0231(13) Uani 1 1 d .
H18 H -0.1525 1.3281 0.1308 0.028 Uiso 1 1 calc R
C19 C -0.0945(3) 1.2082(4) 0.1451(2) 0.0175(12) Uani 1 1 d .
C20 C -0.0163(3) 1.2289(4) 0.16918(19) 0.0173(12) Uani 1 1 d .
N21 N 0.0435(3) 1.0862(3) 0.17506(17) 0.0166(10) Uani 1 1 d .
N22 N 0.0080(3) 0.9045(3) 0.15332(16) 0.0173(10) Uani 1 1 d .
N23 N -0.1561(3) 0.9473(3) 0.10812(17) 0.0198(10) Uani 1 1 d .
N24 N -0.1222(3) 1.1277(3) 0.13359(16) 0.0162(10) Uani 1 1 d .
C25 C 0.2134(3) 0.9427(4) 0.2324(2) 0.0195(12) Uani 1 1 d .
C26 C 0.2768(3) 0.9430(4) 0.2156(2) 0.0206(12) Uani 1 1 d .
H26 H 0.2708 0.9603 0.1832 0.025 Uiso 1 1 calc R
C27 C 0.3492(3) 0.9179(4) 0.2463(2) 0.0200(12) Uani 1 1 d .
C28 C 0.3574(3) 0.8944(4) 0.2940(2) 0.0231(13) Uani 1 1 d .
H28 H 0.4070 0.8801 0.3156 0.028 Uiso 1 1 calc R
C29 C 0.2945(4) 0.8916(4) 0.3104(2) 0.0258(14) Uani 1 1 d .
H29 H 0.3005 0.8735 0.3426 0.031 Uiso 1 1 calc R
C30 C 0.2224(3) 0.9154(4) 0.2796(2) 0.0239(13) Uani 1 1 d .
H30 H 0.1790 0.9130 0.2908 0.029 Uiso 1 1 calc R
C31 C 0.4169(3) 0.9143(4) 0.2271(2) 0.0230(13) Uani 1 1 d .
O32 O 0.3998(2) 0.9061(3) 0.18142(15) 0.0290(10) Uani 1 1 d .
O33 O 0.4838(2) 0.9187(3) 0.25549(16) 0.0318(11) Uani 1 1 d .
C34 C -0.1189(3) 0.7105(4) 0.1213(2) 0.0194(12) Uani 1 1 d .
C35 C -0.1160(3) 0.6589(4) 0.0832(2) 0.0186(12) Uani 1 1 d .
H35 H -0.0995 0.6819 0.0579 0.022 Uiso 1 1 calc R
C36 C -0.1370(3) 0.5737(4) 0.0816(2) 0.0200(12) Uani 1 1 d .
C37 C -0.1596(4) 0.5397(4) 0.1193(2) 0.0251(13) Uani 1 1 d .
H37 H -0.1735 0.4816 0.1185 0.030 Uiso 1 1 calc R
C38 C -0.1618(4) 0.5903(4) 0.1579(2) 0.0339(16) Uani 1 1 d .
H38 H -0.1771 0.5673 0.1837 0.041 Uiso 1 1 calc R
C39 C -0.1412(4) 0.6760(4) 0.1583(2) 0.0300(15) Uani 1 1 d .
H39 H -0.1427 0.7110 0.1846 0.036 Uiso 1 1 calc R
C40 C -0.1365(3) 0.5192(4) 0.0386(2) 0.0230(13) Uani 1 1 d .
O41 O -0.1594(3) 0.4447(3) 0.03605(16) 0.0324(11) Uani 1 1 d .
O42 O -0.1146(3) 0.5541(3) 0.00584(16) 0.0287(10) Uani 1 1 d .
C43 C -0.3326(3) 1.0858(3) 0.0669(2) 0.0178(12) Uani 1 1 d .
C44 C -0.3662(3) 1.0672(4) 0.0177(2) 0.0189(12) Uani 1 1 d .
H44 H -0.3363 1.0406 0.0005 0.023 Uiso 1 1 calc R
C45 C -0.4428(3) 1.0871(4) -0.0064(2) 0.0206(12) Uani 1 1 d .
C46 C -0.4880(3) 1.1227(4) 0.0197(2) 0.0248(13) Uani 1 1 d .
H46 H -0.5410 1.1344 0.0037 0.030 Uiso 1 1 calc R
C47 C -0.4557(3) 1.1407(4) 0.0681(2) 0.0250(13) Uani 1 1 d .
H47 H -0.4864 1.1654 0.0855 0.030 Uiso 1 1 calc R
C48 C -0.3781(3) 1.1228(4) 0.0920(2) 0.0237(13) Uani 1 1 d .
H48 H -0.3561 1.1359 0.1255 0.028 Uiso 1 1 calc R
C49 C -0.4735(3) 1.0737(4) -0.0605(2) 0.0259(14) Uani 1 1 d .
O50 O -0.4265(2) 1.0513(3) -0.08196(15) 0.0286(10) Uani 1 1 d .
O51 O -0.5431(2) 1.0887(3) -0.08300(15) 0.0292(10) Uani 1 1 d .
C52 C 0.0009(3) 1.3216(4) 0.1801(2) 0.0187(12) Uani 1 1 d .
C53 C 0.0258(3) 1.3719(4) 0.1485(2) 0.0171(12) Uani 1 1 d .
H53 H 0.0314 1.3474 0.1200 0.021 Uiso 1 1 calc R
C54 C 0.0426(3) 1.4576(4) 0.1581(2) 0.0182(12) Uani 1 1 d .
C55 C 0.0325(3) 1.4942(4) 0.1991(2) 0.0213(12) Uani 1 1 d .
H55 H 0.0433 1.5526 0.2056 0.026 Uiso 1 1 calc R
C56 C 0.0067(3) 1.4455(4) 0.2308(2) 0.0235(13) Uani 1 1 d .
H56 H -0.0007 1.4710 0.2586 0.028 Uiso 1 1 calc R
C57 C -0.0084(3) 1.3593(4) 0.2218(2) 0.0217(12) Uani 1 1 d .
H57 H -0.0250 1.3260 0.2439 0.026 Uiso 1 1 calc R
C58 C 0.0752(3) 1.5078(4) 0.1248(2) 0.0224(13) Uani 1 1 d .
O59 O 0.1128(3) 1.5742(3) 0.14004(16) 0.0284(10) Uani 1 1 d .
O60 O 0.0640(3) 1.4784(3) 0.08230(15) 0.0304(10) Uani 1 1 d .
N61 N -0.0538(3) 1.0651(4) 0.0434(2) 0.0333(13) Uani 1 1 d .
C62 C -0.0176(4) 1.1368(4) 0.0391(3) 0.0373(16) Uani 1 1 d .
H62 H 0.0112 1.1653 0.0680 0.045 Uiso 1 1 calc R
C63 C -0.0196(5) 1.1717(5) -0.0048(3) 0.0434(18) Uani 1 1 d .
H63 H 0.0067 1.2231 -0.0060 0.052 Uiso 1 1 calc R
C64 C -0.0601(4) 1.1307(5) -0.0464(3) 0.0412(18) Uani 1 1 d .
H64 H -0.0623 1.1530 -0.0773 0.049 Uiso 1 1 calc R
C65 C -0.0980(4) 1.0562(5) -0.0431(3) 0.0436(19) Uani 1 1 d .
H65 H -0.1265 1.0263 -0.0716 0.052 Uiso 1 1 calc R
C66 C -0.0936(4) 1.0261(4) 0.0026(3) 0.0350(16) Uani 1 1 d .
H66 H -0.1201 0.9753 0.0048 0.042 Uiso 1 1 calc R
Cd2 Cd 0.50506(2) 0.92038(3) 0.158857(15) 0.02209(13) Uani 1 1 d .
N67 N 0.5005(3) 1.0661(3) 0.1746(2) 0.0308(13) Uani 1 1 d .
C68 C 0.4329(4) 1.1041(5) 0.1553(3) 0.0385(17) Uani 1 1 d .
H68 H 0.3903 1.0710 0.1368 0.046 Uiso 1 1 calc R
C69 C 0.4214(5) 1.1896(5) 0.1609(3) 0.0460(19) Uani 1 1 d .
H69 H 0.3726 1.2149 0.1453 0.055 Uiso 1 1 calc R
C70 C 0.4818(5) 1.2373(5) 0.1893(3) 0.051(2) Uani 1 1 d .
H70 H 0.4752 1.2959 0.1945 0.061 Uiso 1 1 calc R
C71 C 0.5523(5) 1.1986(5) 0.2102(3) 0.0459(19) Uani 1 1 d .
H71 H 0.5951 1.2305 0.2297 0.055 Uiso 1 1 calc R
C72 C 0.5600(4) 1.1136(4) 0.2026(2) 0.0357(16) Uani 1 1 d .
H72 H 0.6085 1.0873 0.2175 0.043 Uiso 1 1 calc R
N73 N 0.6339(3) 0.9187(4) 0.20503(18) 0.0272(12) Uani 1 1 d .
C74 C 0.6870(4) 0.9417(5) 0.1843(2) 0.0317(15) Uani 1 1 d .
H74 H 0.6699 0.9652 0.1526 0.038 Uiso 1 1 calc R
C75 C 0.7646(4) 0.9326(4) 0.2070(3) 0.0343(16) Uani 1 1 d .
H75 H 0.8008 0.9488 0.1913 0.041 Uiso 1 1 calc R
C76 C 0.7887(4) 0.8993(4) 0.2532(3) 0.0320(15) Uani 1 1 d .
H76 H 0.8422 0.8940 0.2705 0.038 Uiso 1 1 calc R
C77 C 0.7343(4) 0.8737(5) 0.2743(3) 0.0418(18) Uani 1 1 d .
H77 H 0.7500 0.8487 0.3057 0.050 Uiso 1 1 calc R
C78 C 0.6588(4) 0.8846(5) 0.2497(3) 0.0365(16) Uani 1 1 d .
H78 H 0.6219 0.8675 0.2646 0.044 Uiso 1 1 calc R
N79 N 0.5309(3) 0.7714(4) 0.1575(2) 0.0349(13) Uani 1 1 d .
C80 C 0.5897(5) 0.7475(5) 0.1408(3) 0.0471(19) Uani 1 1 d .
H80 H 0.6063 0.7859 0.1210 0.057 Uiso 1 1 calc R
C81 C 0.6260(6) 0.6697(6) 0.1513(3) 0.061(2) Uani 1 1 d .
H81 H 0.6662 0.6547 0.1387 0.073 Uiso 1 1 calc R
C82 C 0.6029(7) 0.6152(6) 0.1803(4) 0.070(3) Uani 1 1 d .
H82 H 0.6277 0.5619 0.1886 0.085 Uiso 1 1 calc R
C83 C 0.5439(6) 0.6369(5) 0.1976(3) 0.056(2) Uani 1 1 d .
H83 H 0.5272 0.5994 0.2178 0.067 Uiso 1 1 calc R
C84 C 0.5089(5) 0.7162(6) 0.1845(3) 0.051(2) Uani 1 1 d .
H84 H 0.4671 0.7309 0.1957 0.061 Uiso 1 1 calc R
Cd3 Cd -0.13129(2) 0.44101(3) -0.046540(15) 0.02110(13) Uani 1 1 d .
N85 N -0.2569(3) 0.4946(4) -0.08799(19) 0.0308(12) Uani 1 1 d .
C86 C -0.2978(5) 0.5292(6) -0.0629(3) 0.053(2) Uani 1 1 d .
H86 H -0.2733 0.5398 -0.0292 0.063 Uiso 1 1 calc R
C87 C -0.3759(5) 0.5512(7) -0.0835(4) 0.067(3) Uani 1 1 d .
H87 H -0.4035 0.5773 -0.0646 0.081 Uiso 1 1 calc R
C88 C -0.4110(5) 0.5336(7) -0.1320(3) 0.061(2) Uani 1 1 d .
H88 H -0.4642 0.5460 -0.1469 0.073 Uiso 1 1 calc R
C89 C -0.3695(5) 0.4985(6) -0.1586(3) 0.051(2) Uani 1 1 d .
H89 H -0.3926 0.4871 -0.1923 0.061 Uiso 1 1 calc R
C90 C -0.2930(4) 0.4798(5) -0.1353(3) 0.0426(18) Uani 1 1 d .
H90 H -0.2641 0.4550 -0.1538 0.051 Uiso 1 1 calc R
N91 N -0.1845(3) 0.3103(3) -0.05842(18) 0.0232(11) Uani 1 1 d .
C92 C -0.1961(4) 0.2685(4) -0.0205(2) 0.0288(14) Uani 1 1 d .
H92 H -0.1738 0.2902 0.0115 0.035 Uiso 1 1 calc R
C93 C -0.2393(4) 0.1959(4) -0.0271(3) 0.0372(17) Uani 1 1 d .
H93 H -0.2457 0.1673 0.0001 0.045 Uiso 1 1 calc R
C94 C -0.2735(4) 0.1642(4) -0.0736(3) 0.0367(16) Uani 1 1 d .
H94 H -0.3052 0.1152 -0.0788 0.044 Uiso 1 1 calc R
C95 C -0.2604(4) 0.2061(4) -0.1124(3) 0.0345(16) Uani 1 1 d .
H95 H -0.2822 0.1857 -0.1446 0.041 Uiso 1 1 calc R
C96 C -0.2153(4) 0.2776(4) -0.1031(2) 0.0289(14) Uani 1 1 d .
H96 H -0.2054 0.3052 -0.1296 0.035 Uiso 1 1 calc R
O97 O -0.0167(3) 0.3804(3) 0.00272(17) 0.0347(11) Uani 1 1 d .
H97A H 0.0030 0.3987 0.0308 0.042 Uiso 1 1 d R
H97B H 0.0181 0.3976 -0.0073 0.042 Uiso 1 1 d R
C98 C 0.5290(4) 0.3332(5) -0.0067(3) 0.114(5) Uani 1 1 d G
H98 H 0.4935 0.2944 -0.0271 0.136 Uiso 1 1 calc R
C99 C 0.6048(4) 0.3358(5) -0.0070(4) 0.119(6) Uani 1 1 d G
H99 H 0.6211 0.2987 -0.0276 0.143 Uiso 1 1 calc R
C100 C 0.6568(3) 0.3926(5) 0.0228(4) 0.094(4) Uani 1 1 d G
H100 H 0.7086 0.3943 0.0226 0.113 Uiso 1 1 calc R
C101 C 0.6330(5) 0.4468(6) 0.0530(3) 0.145(7) Uani 1 1 d G
H101 H 0.6685 0.4857 0.0733 0.174 Uiso 1 1 calc R
C102 C 0.5572(5) 0.4443(5) 0.0533(4) 0.165(9) Uani 1 1 d G
H102 H 0.5409 0.4814 0.0739 0.198 Uiso 1 1 calc R
N103 N 0.5052(3) 0.3875(4) 0.0234(3) 0.142(6) Uani 1 1 d G
N104 N 0.2383(4) 0.1054(4) 0.0812(2) 0.074(2) Uani 1 1 d G
C105 C 0.2535(3) 0.1499(4) 0.0453(2) 0.075(3) Uani 1 1 d G
H105 H 0.2800 0.1219 0.0263 0.090 Uiso 1 1 calc R
C106 C 0.2332(8) 0.2313(9) 0.0351(4) 0.090(4) Uani 1 1 d .
H106 H 0.2455 0.2607 0.0100 0.108 Uiso 1 1 calc R
C107 C 0.1942(7) 0.2703(7) 0.0623(4) 0.080(3) Uani 1 1 d .
H107 H 0.1771 0.3271 0.0552 0.097 Uiso 1 1 calc R
C108 C 0.1797(5) 0.2284(7) 0.0994(4) 0.065(3) Uani 1 1 d .
H108 H 0.1551 0.2560 0.1196 0.077 Uiso 1 1 calc R
C109 C 0.2016(6) 0.1458(7) 0.1069(3) 0.061(2) Uani 1 1 d .
H109 H 0.1898 0.1156 0.1319 0.073 Uiso 1 1 calc R
C110 C 0.2100(5) 0.6540(5) 0.2671(3) 0.050(2) Uani 1 1 d .
H11A H 0.2109 0.6012 0.2851 0.075 Uiso 1 1 calc R
H11B H 0.1585 0.6794 0.2586 0.075 Uiso 1 1 calc R
H11C H 0.2482 0.6935 0.2874 0.075 Uiso 1 1 calc R
O111 O 0.2279(3) 0.6365(4) 0.22433(18) 0.0445(13) Uani 1 1 d .
H111 H 0.1957 0.6019 0.2072 0.067 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 N21 145.00(18) . .
N23 Cd1 N22 84.48(17) . .
N21 Cd1 N22 84.51(17) . .
N23 Cd1 N24 84.62(17) . .
N21 Cd1 N24 84.00(17) . .
N22 Cd1 N24 142.14(17) . .
N23 Cd1 N61 105.07(19) . .
N21 Cd1 N61 109.05(19) . .
N22 Cd1 N61 121.28(18) . .
N24 Cd1 N61 96.57(18) . .
N21 C1 C20 125.8(5) . .
N21 C1 C2 108.0(5) . .
C20 C1 C2 126.1(5) . .
C3 C2 C1 107.1(5) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 108.4(5) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
N21 C4 C5 125.9(5) . .
N21 C4 C3 108.1(5) . .
C5 C4 C3 125.9(5) . .
C4 C5 C6 127.7(5) . .
C4 C5 C25 117.4(5) . .
C6 C5 C25 114.6(5) . .
N22 C6 C5 124.6(5) . .
N22 C6 C7 109.2(5) . .
C5 C6 C7 126.1(5) . .
C8 C7 C6 107.5(5) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 106.9(5) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N22 C9 C10 125.6(5) . .
N22 C9 C8 108.5(5) . .
C10 C9 C8 125.7(5) . .
C9 C10 C11 126.6(5) . .
C9 C10 C34 116.5(5) . .
C11 C10 C34 116.7(5) . .
N23 C11 C10 126.4(5) . .
N23 C11 C12 108.4(5) . .
C10 C11 C12 125.2(5) . .
C13 C12 C11 107.6(5) . .
C13 C12 H12 126.2 . .
C11 C12 H12 126.2 . .
C12 C13 C14 107.3(5) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
N23 C14 C15 125.8(5) . .
N23 C14 C13 108.8(5) . .
C15 C14 C13 125.3(5) . .
C16 C15 C14 126.5(5) . .
C16 C15 C43 117.1(5) . .
C14 C15 C43 116.3(5) . .
N24 C16 C15 125.8(5) . .
N24 C16 C17 108.5(5) . .
C15 C16 C17 125.7(5) . .
C18 C17 C16 107.4(5) . .
C18 C17 H17 126.3 . .
C16 C17 H17 126.3 . .
C17 C18 C19 106.8(5) . .
C17 C18 H18 126.6 . .
C19 C18 H18 126.6 . .
N24 C19 C20 124.9(5) . .
N24 C19 C18 109.7(5) . .
C20 C19 C18 125.4(5) . .
C1 C20 C19 127.1(5) . .
C1 C20 C52 116.9(5) . .
C19 C20 C52 115.9(5) . .
C4 N21 C1 108.4(4) . .
C4 N21 Cd1 126.0(4) . .
C1 N21 Cd1 124.4(4) . .
C6 N22 C9 107.8(5) . .
C6 N22 Cd1 125.5(4) . .
C9 N22 Cd1 125.5(4) . .
C14 N23 C11 107.9(5) . .
C14 N23 Cd1 125.0(4) . .
C11 N23 Cd1 126.0(4) . .
C19 N24 C16 107.6(5) . .
C19 N24 Cd1 123.5(4) . .
C16 N24 Cd1 122.0(4) . .
C26 C25 C30 119.6(5) . .
C26 C25 C5 121.7(5) . .
C30 C25 C5 118.7(5) . .
C25 C26 C27 120.0(5) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 119.3(5) . .
C28 C27 C31 121.0(5) . .
C26 C27 C31 119.7(5) . .
C29 C28 C27 120.9(5) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 119.8(6) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C25 120.4(6) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
O33 C31 O32 124.2(6) . .
O33 C31 C27 120.2(5) . .
O32 C31 C27 115.6(5) . .
C31 O32 Cd2 110.4(4) . .
C39 C34 C35 119.1(5) . .
C39 C34 C10 119.1(5) . .
C35 C34 C10 121.8(5) . .
C34 C35 C36 120.8(5) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 119.5(5) . .
C37 C36 C40 120.5(5) . .
C35 C36 C40 120.0(5) . .
C38 C37 C36 120.4(6) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C37 C38 C39 118.8(6) . .
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
C34 C39 C38 121.4(6) . .
C34 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
O41 C40 O42 123.1(6) . .
O41 C40 C36 119.7(6) . .
O42 C40 C36 117.1(5) . .
C40 O41 Cd3 85.1(4) . .
C40 O42 Cd3 98.7(4) . .
C44 C43 C48 118.7(5) . .
C44 C43 C15 119.1(5) . .
C48 C43 C15 122.3(5) . .
C45 C44 C43 121.0(5) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C46 119.3(5) . .
C44 C45 C49 118.5(5) . .
C46 C45 C49 122.1(5) . .
C47 C46 C45 120.2(5) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C46 C47 C48 120.3(6) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C43 120.4(5) . .
C47 C48 H48 119.8 . .
C43 C48 H48 119.8 . .
O51 C49 O50 122.3(6) . .
O51 C49 C45 119.7(6) . .
O50 C49 C45 117.9(5) . .
O51 C49 Cd2 66.9(3) . 3_575
O50 C49 Cd2 56.2(3) . 3_575
C45 C49 Cd2 166.3(4) . 3_575
C49 O50 Cd2 96.4(4) . 3_575
C49 O51 Cd2 85.8(4) . 3_575
C53 C52 C57 118.6(5) . .
C53 C52 C20 120.3(5) . .
C57 C52 C20 121.1(5) . .
C52 C53 C54 121.3(5) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C55 C54 C53 119.5(5) . .
C55 C54 C58 121.2(5) . .
C53 C54 C58 119.3(5) . .
C54 C55 C56 120.2(5) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C55 C56 C57 120.2(6) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C56 C57 C52 120.2(5) . .
C56 C57 H57 119.9 . .
C52 C57 H57 119.9 . .
O59 C58 O60 123.1(5) . .
O59 C58 C54 119.8(5) . .
O60 C58 C54 117.1(5) . .
C58 O60 Cd3 107.5(4) . 3_575
C66 N61 C62 117.1(6) . .
C66 N61 Cd1 123.9(5) . .
C62 N61 Cd1 118.8(5) . .
N61 C62 C63 123.9(7) . .
N61 C62 H62 118.0 . .
C63 C62 H62 118.0 . .
C64 C63 C62 118.5(7) . .
C64 C63 H63 120.8 . .
C62 C63 H63 120.8 . .
C63 C64 C65 119.0(7) . .
C63 C64 H64 120.5 . .
C65 C64 H64 120.5 . .
C64 C65 C66 118.7(7) . .
C64 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
N61 C66 C65 122.9(7) . .
N61 C66 H66 118.6 . .
C65 C66 H66 118.6 . .
O32 Cd2 O50 88.49(15) . 3_575
O32 Cd2 N73 130.07(17) . .
O50 Cd2 N73 141.09(17) 3_575 .
O32 Cd2 N67 87.41(18) . .
O50 Cd2 N67 87.01(18) 3_575 .
N73 Cd2 N67 89.50(19) . .
O32 Cd2 N79 95.68(18) . .
O50 Cd2 N79 103.97(18) 3_575 .
N73 Cd2 N79 80.1(2) . .
N67 Cd2 N79 168.64(19) . .
O32 Cd2 O51 139.06(14) . 3_575
O50 Cd2 O51 54.43(14) 3_575 3_575
N73 Cd2 O51 89.53(16) . 3_575
N67 Cd2 O51 105.18(17) . 3_575
N79 Cd2 O51 79.56(17) . 3_575
O32 Cd2 C49 113.31(17) . 3_575
O50 Cd2 C49 27.38(17) 3_575 3_575
N73 Cd2 C49 116.37(18) . 3_575
N67 Cd2 C49 99.25(19) . 3_575
N79 Cd2 C49 89.59(19) . 3_575
O51 Cd2 C49 27.28(16) 3_575 3_575
C68 N67 C72 117.6(6) . .
C68 N67 Cd2 116.5(5) . .
C72 N67 Cd2 125.8(5) . .
N67 C68 C69 123.2(7) . .
N67 C68 H68 118.4 . .
C69 C68 H68 118.4 . .
C70 C69 C68 118.8(8) . .
C70 C69 H69 120.6 . .
C68 C69 H69 120.6 . .
C69 C70 C71 118.8(7) . .
C69 C70 H70 120.6 . .
C71 C70 H70 120.6 . .
C72 C71 C70 119.4(7) . .
C72 C71 H71 120.3 . .
C70 C71 H71 120.3 . .
N67 C72 C71 122.1(7) . .
N67 C72 H72 118.9 . .
C71 C72 H72 118.9 . .
C78 N73 C74 117.8(6) . .
C78 N73 Cd2 122.4(4) . .
C74 N73 Cd2 119.1(4) . .
N73 C74 C75 123.0(6) . .
N73 C74 H74 118.5 . .
C75 C74 H74 118.5 . .
C74 C75 C76 118.0(7) . .
C74 C75 H75 121.0 . .
C76 C75 H75 121.0 . .
C75 C76 C77 119.4(6) . .
C75 C76 H76 120.3 . .
C77 C76 H76 120.3 . .
C78 C77 C76 119.2(6) . .
C78 C77 H77 120.4 . .
C76 C77 H77 120.4 . .
N73 C78 C77 122.5(7) . .
N73 C78 H78 118.7 . .
C77 C78 H78 118.7 . .
C84 N79 C80 116.9(7) . .
C84 N79 Cd2 122.6(5) . .
C80 N79 Cd2 117.3(5) . .
N79 C80 C81 122.9(8) . .
N79 C80 H80 118.5 . .
C81 C80 H80 118.5 . .
C82 C81 C80 118.4(9) . .
C82 C81 H81 120.8 . .
C80 C81 H81 120.8 . .
C81 C82 C83 120.3(9) . .
C81 C82 H82 119.8 . .
C83 C82 H82 119.8 . .
C82 C83 C84 117.9(8) . .
C82 C83 H83 121.1 . .
C84 C83 H83 121.1 . .
N79 C84 C83 123.5(8) . .
N79 C84 H84 118.2 . .
C83 C84 H84 118.2 . .
O60 Cd3 N91 136.10(17) 3_575 .
O60 Cd3 O42 83.65(16) 3_575 .
N91 Cd3 O42 140.23(17) . .
O60 Cd3 O97 89.87(17) 3_575 .
N91 Cd3 O97 88.75(17) . .
O42 Cd3 O97 90.55(16) . .
O60 Cd3 N85 98.52(18) 3_575 .
N91 Cd3 N85 87.03(19) . .
O42 Cd3 N85 87.78(17) . .
O97 Cd3 N85 171.20(18) . .
O60 Cd3 O41 135.34(14) 3_575 .
N91 Cd3 O41 87.66(16) . .
O42 Cd3 O41 53.03(14) . .
O97 Cd3 O41 81.24(16) . .
N85 Cd3 O41 90.87(17) . .
C86 N85 C90 117.3(6) . .
C86 N85 Cd3 119.6(5) . .
C90 N85 Cd3 122.3(5) . .
N85 C86 C87 123.0(8) . .
N85 C86 H86 118.5 . .
C87 C86 H86 118.5 . .
C88 C87 C86 117.8(8) . .
C88 C87 H87 121.1 . .
C86 C87 H87 121.1 . .
C89 C88 C87 119.9(8) . .
C89 C88 H88 120.0 . .
C87 C88 H88 120.0 . .
C88 C89 C90 118.2(8) . .
C88 C89 H89 120.9 . .
C90 C89 H89 120.9 . .
N85 C90 C89 123.8(7) . .
N85 C90 H90 118.1 . .
C89 C90 H90 118.1 . .
C96 N91 C92 118.1(5) . .
C96 N91 Cd3 121.8(4) . .
C92 N91 Cd3 119.4(4) . .
N91 C92 C93 121.7(6) . .
N91 C92 H92 119.2 . .
C93 C92 H92 119.2 . .
C92 C93 C94 120.0(6) . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C93 C94 C95 118.3(6) . .
C93 C94 H94 120.8 . .
C95 C94 H94 120.8 . .
C96 C95 C94 118.8(6) . .
C96 C95 H95 120.6 . .
C94 C95 H95 120.6 . .
N91 C96 C95 123.1(6) . .
N91 C96 H96 118.5 . .
C95 C96 H96 118.5 . .
Cd3 O97 H97A 118.8 . .
Cd3 O97 H97B 107.0 . .
H97A O97 H97B 95.2 . .
C99 C98 N103 120.0 . .
C99 C98 H98 120.0 . .
N103 C98 H98 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C99 C100 C101 120.0 . .
C99 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 H101 120.0 . .
C100 C101 H101 120.0 . .
N103 C102 C101 120.0 . .
N103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C102 N103 C98 120.0 . .
C109 N104 C105 116.9(6) . .
C106 C105 N104 123.5(7) . .
C106 C105 H105 118.2 . .
N104 C105 H105 118.2 . .
C105 C106 C107 117.5(9) . .
C105 C106 H106 121.2 . .
C107 C106 H106 121.2 . .
C108 C107 C106 120.5(11) . .
C108 C107 H107 119.7 . .
C106 C107 H107 119.7 . .
C107 C108 C109 118.0(10) . .
C107 C108 H108 121.0 . .
C109 C108 H108 121.0 . .
N104 C109 C108 123.4(9) . .
N104 C109 H109 118.3 . .
C108 C109 H109 118.3 . .
O111 C110 H11A 109.5 . .
O111 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
O111 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C110 O111 H111 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 2.174(5) .
Cd1 N21 2.198(4) .
Cd1 N22 2.208(5) .
Cd1 N24 2.218(4) .
Cd1 N61 2.320(6) .
C1 N21 1.391(7) .
C1 C20 1.401(8) .
C1 C2 1.450(8) .
C2 C3 1.350(8) .
C2 H2 0.9500 .
C3 C4 1.450(8) .
C3 H3 0.9500 .
C4 N21 1.362(7) .
C4 C5 1.391(8) .
C5 C6 1.425(8) .
C5 C25 1.507(8) .
C6 N22 1.373(7) .
C6 C7 1.437(8) .
C7 C8 1.361(8) .
C7 H7 0.9500 .
C8 C9 1.460(8) .
C8 H8 0.9500 .
C9 N22 1.373(7) .
C9 C10 1.395(8) .
C10 C11 1.400(8) .
C10 C34 1.504(8) .
C11 N23 1.382(7) .
C11 C12 1.451(8) .
C12 C13 1.344(8) .
C12 H12 0.9500 .
C13 C14 1.462(8) .
C13 H13 0.9500 .
C14 N23 1.358(7) .
C14 C15 1.420(8) .
C15 C16 1.407(8) .
C15 C43 1.485(8) .
C16 N24 1.370(7) .
C16 C17 1.454(8) .
C17 C18 1.358(9) .
C17 H17 0.9500 .
C18 C19 1.438(8) .
C18 H18 0.9500 .
C19 N24 1.368(7) .
C19 C20 1.415(8) .
C20 C52 1.508(8) .
C25 C26 1.395(8) .
C25 C30 1.395(8) .
C26 C27 1.396(8) .
C26 H26 0.9500 .
C27 C28 1.396(8) .
C27 C31 1.512(8) .
C28 C29 1.377(9) .
C28 H28 0.9500 .
C29 C30 1.387(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O33 1.241(7) .
C31 O32 1.268(7) .
O32 Cd2 2.233(4) .
C34 C39 1.377(9) .
C34 C35 1.387(8) .
C35 C36 1.394(8) .
C35 H35 0.9500 .
C36 C37 1.393(9) .
C36 C40 1.518(8) .
C37 C38 1.388(9) .
C37 H37 0.9500 .
C38 C39 1.403(9) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O41 1.242(7) .
C40 O42 1.269(8) .
O41 Cd3 2.607(5) .
O42 Cd3 2.300(4) .
C43 C44 1.393(8) .
C43 C48 1.396(8) .
C44 C45 1.387(8) .
C44 H44 0.9500 .
C45 C46 1.404(9) .
C45 C49 1.504(9) .
C46 C47 1.370(9) .
C46 H46 0.9500 .
C47 C48 1.396(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O51 1.253(7) .
C49 O50 1.262(8) .
C49 Cd2 2.726(6) 3_575
O50 Cd2 2.280(4) 3_575
O51 Cd2 2.515(4) 3_575
C52 C53 1.393(8) .
C52 C57 1.406(8) .
C53 C54 1.394(8) .
C53 H53 0.9500 .
C54 C55 1.388(8) .
C54 C58 1.510(8) .
C55 C56 1.390(9) .
C55 H55 0.9500 .
C56 C57 1.397(8) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O59 1.255(7) .
C58 O60 1.272(7) .
O60 Cd3 2.240(4) 3_575
N61 C66 1.327(9) .
N61 C62 1.336(9) .
C62 C63 1.377(10) .
C62 H62 0.9500 .
C63 C64 1.362(11) .
C63 H63 0.9500 .
C64 C65 1.383(12) .
C64 H64 0.9500 .
C65 C66 1.386(11) .
C65 H65 0.9500 .
C66 H66 0.9500 .
Cd2 O50 2.280(4) 3_575
Cd2 N73 2.309(5) .
Cd2 N67 2.351(6) .
Cd2 N79 2.401(6) .
Cd2 O51 2.515(4) 3_575
Cd2 C49 2.726(6) 3_575
N67 C68 1.326(9) .
N67 C72 1.358(9) .
C68 C69 1.383(10) .
C68 H68 0.9500 .
C69 C70 1.374(12) .
C69 H69 0.9500 .
C70 C71 1.379(12) .
C70 H70 0.9500 .
C71 C72 1.373(10) .
C71 H71 0.9500 .
C72 H72 0.9500 .
N73 C78 1.343(9) .
N73 C74 1.345(8) .
C74 C75 1.368(9) .
C74 H74 0.9500 .
C75 C76 1.375(10) .
C75 H75 0.9500 .
C76 C77 1.384(10) .
C76 H76 0.9500 .
C77 C78 1.347(10) .
C77 H77 0.9500 .
C78 H78 0.9500 .
N79 C84 1.319(10) .
N79 C80 1.366(10) .
C80 C81 1.382(11) .
C80 H80 0.9500 .
C81 C82 1.361(13) .
C81 H81 0.9500 .
C82 C83 1.371(14) .
C82 H82 0.9500 .
C83 C84 1.400(12) .
C83 H83 0.9500 .
C84 H84 0.9500 .
Cd3 O60 2.240(4) 3_575
Cd3 N91 2.259(5) .
Cd3 O97 2.333(4) .
Cd3 N85 2.383(5) .
N85 C86 1.317(10) .
N85 C90 1.340(9) .
C86 C87 1.405(12) .
C86 H86 0.9500 .
C87 C88 1.376(13) .
C87 H87 0.9500 .
C88 C89 1.360(12) .
C88 H88 0.9500 .
C89 C90 1.378(11) .
C89 H89 0.9500 .
C90 H90 0.9500 .
N91 C96 1.342(8) .
N91 C92 1.356(8) .
C92 C93 1.369(9) .
C92 H92 0.9500 .
C93 C94 1.386(10) .
C93 H93 0.9500 .
C94 C95 1.391(10) .
C94 H94 0.9500 .
C95 C96 1.372(9) .
C95 H95 0.9500 .
C96 H96 0.9500 .
O97 H97A 0.8308 .
O97 H97B 0.8256 .
C98 C99 1.3900 .
C98 N103 1.3900 .
C98 H98 0.9500 .
C99 C100 1.3900 .
C99 H99 0.9500 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 N103 1.3900 .
C102 H102 0.9500 .
N104 C109 1.315(12) .
N104 C105 1.3568 .
C105 C106 1.345(15) .
C105 H105 0.9500 .
C106 C107 1.367(17) .
C106 H106 0.9500 .
C107 C108 1.360(15) .
C107 H107 0.9500 .
C108 C109 1.361(14) .
C108 H108 0.9500 .
C109 H109 0.9500 .
C110 O111 1.408(9) .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
O111 H111 0.8400 .
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
O97 H97A O60 0.83 2.00 2.781(6) 156 1_545
O97 H97B O42 0.83 1.91 2.698(6) 159 3_565
O111 H111 O59 0.84 2.10 2.845(7) 148 1_545
