#------------------------------------------------------------------------------
#$Date: 2015-07-05 09:52:21 +0200 (dom 05 de jul de 2015) $
#$Revision: 140078 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/32/4513202.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_4513202
loop_
_publ_author_name
'Singh, Divyendu'
'Nagaraja, C. M.'
_publ_section_title
;
 Auxiliary Ligand-Assisted Structural Variation of Cd(II) Metal--Organic
 Frameworks Showing 2D → 3D Polycatenation and
 Interpenetration: Synthesis, Structure, Luminescence Properties, and
 Selective Sensing of Trinitrophenol
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3356
_journal_paper_doi               10.1021/acs.cgd.5b00450
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C48 H34 Cd2 N12 O10, 1.5(C12 H10 N4), 2(O)'
_chemical_formula_sum            'C66 H49 Cd2 N18 O12'
_chemical_formula_weight         1511.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.521(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   22.317(5)
_cell_length_b                   9.927(5)
_cell_length_c                   31.901(5)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     6661(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            114508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.269
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         4.095
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+53.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12358
_reflns_number_total             16613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00450_si_002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 4513199--4513202.cif.'
_cod_database_code               4513202
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd2 Cd 0.08405(2) 0.15837(4) 0.82065(2) 0.01562(10) Uani 1 1 d . .
Cd1 Cd -0.67891(2) 0.23287(5) 0.67203(2) 0.02465(12) Uani 1 1 d . .
O7 O 0.0730(2) 0.4066(4) 0.81358(15) 0.0279(10) Uani 1 1 d . .
O9 O 0.12430(18) 0.6583(4) 0.83288(13) 0.0181(8) Uani 1 1 d . .
O6 O 0.0745(2) -0.0871(4) 0.82594(16) 0.0299(11) Uani 1 1 d . .
O4 O -0.7591(2) 0.0741(5) 0.65168(17) 0.0370(12) Uani 1 1 d . .
O10 O -0.7210(2) 0.7282(4) 0.66086(14) 0.0255(9) Uani 1 1 d . .
O1 O -0.7645(2) 0.3868(5) 0.65797(17) 0.0346(11) Uani 1 1 d . .
N4 N -0.0291(2) 0.1571(5) 0.78992(16) 0.0208(10) Uani 1 1 d . .
N8 N 0.0741(3) 0.1503(6) 0.58527(17) 0.0293(12) Uani 1 1 d . .
N6 N 0.0869(2) 0.1481(5) 0.74779(15) 0.0178(10) Uani 1 1 d . .
N2 N -0.6850(3) 0.2407(6) 0.59746(18) 0.0296(12) Uani 1 1 d . .
N7 N 0.0936(3) 0.1931(6) 0.54923(18) 0.0307(13) Uani 1 1 d . .
N5 N 0.0733(3) 0.2121(5) 0.88977(17) 0.0258(11) Uani 1 1 d . .
N3 N -0.5685(3) 0.2428(6) 0.69461(19) 0.0343(13) Uani 1 1 d . .
C11 C 0.0382(3) 0.1263(6) 0.7101(2) 0.0228(13) Uani 1 1 d . .
H11 H -0.0010 0.1031 0.7123 0.027 Uiso 1 1 calc R U
N1 N -0.6788(3) 0.2091(6) 0.74567(19) 0.0349(14) Uani 1 1 d . .
C18 C 0.1115(3) 0.1951(6) 0.6218(2) 0.0269(14) Uani 1 1 d . .
H18 H 0.1469 0.2443 0.6217 0.032 Uiso 1 1 calc R U
C15 C 0.1090(3) 0.2043(7) 0.9692(2) 0.0297(14) Uani 1 1 d . .
H15 H 0.1367 0.1680 0.9954 0.036 Uiso 1 1 calc R U
C2 C 0.1627(3) -0.2317(5) 0.84509(19) 0.0191(12) Uani 1 1 d . .
C17 C 0.0542(3) 0.3398(7) 1.0121(2) 0.0273(13) Uani 1 1 d . .
H17 H 0.0190 0.3917 1.0109 0.033 Uiso 1 1 calc R U
N9 N -0.2675(3) 0.2350(7) 0.7400(2) 0.0369(14) Uani 1 1 d . .
C10 C 0.0431(3) 0.1363(6) 0.6684(2) 0.0246(13) Uani 1 1 d . .
H10 H 0.0080 0.1191 0.6433 0.030 Uiso 1 1 calc R U
C3 C 0.2250(3) -0.2696(6) 0.8609(2) 0.0254(13) Uani 1 1 d . .
H3 H 0.2602 -0.2136 0.8713 0.030 Uiso 1 1 calc R U
C4 C 0.2248(3) 0.5886(6) 0.8581(2) 0.0225(13) Uani 1 1 d . .
H4 H 0.2604 0.5330 0.8665 0.027 Uiso 1 1 calc R U
C6 C 0.1328(3) 0.4140(5) 0.83023(19) 0.0187(12) Uani 1 1 d . .
N17 N 0.9774(3) 0.0523(7) 0.9950(2) 0.0456(16) Uani 1 1 d . .
N10 N -0.3324(3) 0.1948(7) 0.7251(2) 0.0390(15) Uani 1 1 d . .
C14 C 0.0635(3) 0.2963(7) 0.9703(2) 0.0261(13) Uani 1 1 d . .
C9 C 0.1010(3) 0.1723(6) 0.66420(19) 0.0208(12) Uani 1 1 d . .
N18 N 0.7768(3) 0.0302(7) 0.0046(2) 0.0466(17) Uani 1 1 d . .
C1 C 0.1327(3) -0.0963(6) 0.8396(2) 0.0239(13) Uani 1 1 d . .
C36 C -0.7292(3) 0.4882(6) 0.6620(2) 0.0251(13) Uani 1 1 d . .
C19 C -0.0635(3) 0.2685(7) 0.7755(2) 0.0277(14) Uani 1 1 d . .
H19 H -0.0424 0.3486 0.7746 0.033 Uiso 1 1 calc R U
C33 C -0.8211(3) -0.1970(7) 0.6364(2) 0.0337(16) Uani 1 1 d . .
H33 H -0.8560 -0.1397 0.6274 0.040 Uiso 1 1 calc R U
C40 C -0.7363(4) 0.1674(9) 0.5229(2) 0.0431(18) Uani 1 1 d . .
H40 H -0.7690 0.1186 0.5028 0.052 Uiso 1 1 calc R U
C35 C -0.7609(3) 0.6214(6) 0.6526(2) 0.0265(14) Uani 1 1 d . .
N15 N 0.6073(3) 0.3924(8) -0.0265(2) 0.0535(19) Uani 1 1 d . .
C8 C 0.1516(3) 0.1907(8) 0.7028(2) 0.0318(16) Uani 1 1 d . .
H8 H 0.1915 0.2120 0.7015 0.038 Uiso 1 1 calc R U
C13 C 0.0220(3) 0.3461(7) 0.9305(2) 0.0321(15) Uani 1 1 d . .
H13 H -0.0099 0.4068 0.9303 0.039 Uiso 1 1 calc R U
N16 N 0.8400(3) 0.4208(7) 1.0215(2) 0.0491(17) Uani 1 1 d . .
C59 C 0.6814(4) 0.2240(8) -0.0304(3) 0.0418(18) Uani 1 1 d . .
C20 C -0.1294(3) 0.2697(7) 0.7618(2) 0.0301(15) Uani 1 1 d . .
H20 H -0.1519 0.3497 0.7533 0.036 Uiso 1 1 calc R U
C12 C 0.0291(4) 0.3031(7) 0.8912(2) 0.0340(16) Uani 1 1 d . .
H12 H 0.0023 0.3385 0.8646 0.041 Uiso 1 1 calc R U
N11 N -0.6552(4) 0.2634(10) 0.9067(2) 0.070(3) Uani 1 1 d . .
C21 C -0.1612(3) 0.1493(7) 0.7612(2) 0.0295(14) Uani 1 1 d . .
C16 C 0.1128(3) 0.1664(6) 0.9279(2) 0.0256(13) Uani 1 1 d . .
H16 H 0.1444 0.1064 0.9273 0.031 Uiso 1 1 calc R U
C31 C -0.7249(4) -0.0289(7) 0.6580(2) 0.0338(16) Uani 1 1 d . .
N14 N 0.5564(4) 0.4728(8) -0.0527(3) 0.057(2) Uani 1 1 d . .
C41 C -0.7317(4) 0.1758(8) 0.5674(2) 0.0383(17) Uani 1 1 d . .
H41 H -0.7627 0.1342 0.5764 0.046 Uiso 1 1 calc R U
C32 C -0.7587(3) -0.1597(7) 0.6512(2) 0.0292(14) Uani 1 1 d . .
N12 N -0.6508(4) 0.2347(9) 0.9507(2) 0.060(2) Uani 1 1 d . .
C7 C 0.1429(3) 0.1776(7) 0.7433(2) 0.0275(14) Uani 1 1 d . .
H7 H 0.1778 0.1899 0.7689 0.033 Uiso 1 1 calc R U
C5 C 0.1633(3) 0.5479(5) 0.84086(19) 0.0186(12) Uani 1 1 d . .
C61 C 0.8706(4) 0.3579(9) 1.0598(3) 0.052(2) Uani 1 1 d . .
H61 H 0.8641 0.3889 1.0855 0.062 Uiso 1 1 calc R U
C34 C -0.8224(3) 0.6615(8) 0.6372(2) 0.0327(15) Uani 1 1 d . .
H34 H -0.8582 0.6066 0.6289 0.039 Uiso 1 1 calc R U
C22 C -0.1258(3) 0.0354(7) 0.7745(2) 0.0346(16) Uani 1 1 d . .
H22 H -0.1459 -0.0469 0.7740 0.041 Uiso 1 1 calc R U
C47 C -0.6762(4) 0.1667(10) 0.8794(3) 0.050(2) Uani 1 1 d . .
H47 H -0.6903 0.0872 0.8884 0.060 Uiso 1 1 calc R U
C55 C 0.7052(4) 0.1997(9) 0.0150(3) 0.051(2) Uani 1 1 d . .
H55 H 0.6900 0.2473 0.0344 0.062 Uiso 1 1 calc R U
C60 C 0.6305(4) 0.3204(10) -0.0509(3) 0.054(2) Uani 1 1 d . .
H60 H 0.6149 0.3296 -0.0816 0.065 Uiso 1 1 calc R U
C57 C 0.7541(4) 0.0572(9) -0.0383(3) 0.047(2) Uani 1 1 d . .
H57 H 0.7713 0.0101 -0.0569 0.056 Uiso 1 1 calc R U
C64 C 0.8897(4) 0.2659(8) 0.9862(3) 0.0441(19) Uani 1 1 d . .
H64 H 0.8960 0.2375 0.9602 0.053 Uiso 1 1 calc R U
C26 C -0.4727(4) 0.3677(9) 0.7289(3) 0.052(2) Uani 1 1 d . .
H26 H -0.4529 0.4457 0.7430 0.062 Uiso 1 1 calc R U
C24 C -0.2319(3) 0.1357(7) 0.7457(2) 0.0352(16) Uani 1 1 d . .
H24 H -0.2499 0.0502 0.7402 0.042 Uiso 1 1 calc R U
C66 C 0.9647(4) 0.0906(8) 1.0293(3) 0.0427(19) Uani 1 1 d . .
H66 H 0.9835 0.0473 1.0564 0.051 Uiso 1 1 calc R U
C45 C -0.6598(4) 0.3019(9) 0.8177(3) 0.051(2) Uani 1 1 d . .
H45 H -0.6472 0.3759 0.8365 0.062 Uiso 1 1 calc R U
C63 C 0.9205(4) 0.2029(8) 1.0262(2) 0.0410(18) Uani 1 1 d . .
C50 C 0.4815(5) 0.7686(10) -0.0266(4) 0.064(3) Uani 1 1 d . .
H50 H 0.5081 0.7829 0.0025 0.077 Uiso 1 1 calc R U
C28 C -0.5341(3) 0.1409(8) 0.6876(2) 0.0390(17) Uani 1 1 d . .
H28 H -0.5548 0.0633 0.6738 0.047 Uiso 1 1 calc R U
C54 C 0.5416(4) 0.5648(9) -0.0298(3) 0.051(2) Uani 1 1 d . .
H54 H 0.5644 0.5720 0.0004 0.061 Uiso 1 1 calc R U
C58 C 0.7072(4) 0.1495(9) -0.0577(3) 0.0461(19) Uani 1 1 d . .
H58 H 0.6928 0.1624 -0.0884 0.055 Uiso 1 1 calc R U
C23 C -0.0609(3) 0.0417(7) 0.7887(2) 0.0305(15) Uani 1 1 d . .
H23 H -0.0378 -0.0373 0.7978 0.037 Uiso 1 1 calc R U
C29 C -0.4681(3) 0.1474(8) 0.7005(3) 0.0377(17) Uani 1 1 d . .
H29 H -0.4450 0.0753 0.6952 0.045 Uiso 1 1 calc R U
C51 C 0.4893(4) 0.6590(10) -0.0503(3) 0.052(2) Uani 1 1 d . .
C46 C -0.6606(4) 0.3097(8) 0.7743(3) 0.0425(19) Uani 1 1 d . .
H46 H -0.6477 0.3897 0.7648 0.051 Uiso 1 1 calc R U
C37 C -0.6426(3) 0.3067(8) 0.5839(2) 0.0356(16) Uani 1 1 d . .
H37 H -0.6108 0.3557 0.6046 0.043 Uiso 1 1 calc R U
C38 C -0.6441(4) 0.3050(9) 0.5403(2) 0.0413(19) Uani 1 1 d . .
H38 H -0.6137 0.3516 0.5319 0.050 Uiso 1 1 calc R U
C44 C -0.6775(4) 0.1847(9) 0.8329(2) 0.0416(18) Uani 1 1 d . .
C48 C -0.6948(4) 0.2173(9) 0.4624(3) 0.048(2) Uani 1 1 d . .
H48 H -0.7287 0.1730 0.4418 0.057 Uiso 1 1 calc R U
N13 N 0.3897(4) 0.8409(10) -0.0880(3) 0.077(3) Uani 1 1 d . .
C62 C 0.9105(4) 0.2513(8) 1.0637(3) 0.0448(19) Uani 1 1 d . .
H62 H 0.9306 0.2119 1.0912 0.054 Uiso 1 1 calc R U
C39 C -0.6919(4) 0.2320(8) 0.5090(2) 0.0375(17) Uani 1 1 d . .
C43 C -0.7008(4) 0.0827(9) 0.8030(3) 0.050(2) Uani 1 1 d . .
H43 H -0.7159 0.0034 0.8113 0.059 Uiso 1 1 calc R U
C25 C -0.4377(3) 0.2616(9) 0.7211(2) 0.0414(18) Uani 1 1 d . .
C30 C -0.3676(3) 0.2782(9) 0.7354(3) 0.0439(19) Uani 1 1 d . .
H30 H -0.3492 0.3527 0.7526 0.053 Uiso 1 1 calc R U
C65 C 0.8495(4) 0.3715(9) 0.9855(3) 0.049(2) Uani 1 1 d . .
H65 H 0.8276 0.4108 0.9582 0.059 Uiso 1 1 calc R U
C42 C -0.7009(4) 0.1011(8) 0.7606(3) 0.047(2) Uani 1 1 d . .
H42 H -0.7179 0.0323 0.7404 0.056 Uiso 1 1 calc R U
C56 C 0.7510(4) 0.1054(8) 0.0304(3) 0.047(2) Uani 1 1 d . .
H56 H 0.7662 0.0903 0.0609 0.056 Uiso 1 1 calc R U
C53 C 0.3982(5) 0.7292(14) -0.1091(4) 0.079(4) Uani 1 1 d . .
H53 H 0.3692 0.7121 -0.1373 0.095 Uiso 1 1 calc R U
C52 C 0.4462(5) 0.6397(13) -0.0923(3) 0.075(3) Uani 1 1 d . .
H52 H 0.4499 0.5655 -0.1090 0.090 Uiso 1 1 calc R U
C27 C -0.5381(4) 0.3540(9) 0.7149(3) 0.047(2) Uani 1 1 d . .
H27 H -0.5622 0.4251 0.7197 0.057 Uiso 1 1 calc R U
C49 C 0.4313(5) 0.8606(11) -0.0478(4) 0.071(3) Uani 1 1 d . .
H49 H 0.4276 0.9383 -0.0325 0.085 Uiso 1 1 calc R U
O8 O 0.1699(2) 0.3149(4) 0.83873(15) 0.0246(9) Uani 1 1 d . .
O5 O 0.1695(2) 0.0035(4) 0.84746(16) 0.0338(11) Uani 1 1 d . .
O3 O -0.6662(2) -0.0251(5) 0.67097(16) 0.0348(11) Uani 1 1 d . .
O2 O -0.6688(2) 0.4862(5) 0.67403(17) 0.0376(12) Uani 1 1 d . .
O2W O 0.5894(3) 0.2251(8) -0.1681(2) 0.0682(19) Uani 1 1 d . .
O1W O -0.4923(4) -0.1374(10) 0.6465(4) 0.113(3) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Cd2 N5 168.63(18) . .
N6 Cd2 O5 92.53(17) . .
N5 Cd2 O5 97.48(18) . .
N6 Cd2 N4 88.17(16) . .
N5 Cd2 N4 87.77(18) . .
O5 Cd2 N4 139.22(17) . .
N6 Cd2 O8 88.98(16) . .
N5 Cd2 O8 87.19(17) . .
O5 Cd2 O8 81.44(15) . .
N4 Cd2 O8 139.32(16) . .
N6 Cd2 O6 93.25(16) . .
N5 Cd2 O6 97.00(17) . .
O5 Cd2 O6 53.92(15) . .
N4 Cd2 O6 85.32(16) . .
O8 Cd2 O6 135.36(14) . .
N6 Cd2 O7 89.30(16) . .
N5 Cd2 O7 79.75(17) . .
O5 Cd2 O7 136.01(15) . .
N4 Cd2 O7 84.75(16) . .
O8 Cd2 O7 54.64(14) . .
O6 Cd2 O7 169.67(14) . .
N6 Cd2 C6 90.56(16) . .
N5 Cd2 C6 81.16(18) . .
O5 Cd2 C6 108.60(17) . .
N4 Cd2 C6 112.16(18) . .
O8 Cd2 C6 27.30(16) . .
O6 Cd2 C6 162.23(16) . .
O7 Cd2 C6 27.42(16) . .
N6 Cd2 C1 92.17(17) . .
N5 Cd2 C1 99.20(18) . .
O5 Cd2 C1 27.29(17) . .
N4 Cd2 C1 111.94(19) . .
O8 Cd2 C1 108.72(17) . .
O6 Cd2 C1 26.67(17) . .
O7 Cd2 C1 163.28(18) . .
C6 Cd2 C1 135.88(19) . .
O4 Cd1 N3 139.2(2) . .
O4 Cd1 N2 87.73(18) . .
N3 Cd1 N2 90.5(2) . .
O4 Cd1 N1 87.4(2) . .
N3 Cd1 N1 92.7(2) . .
N2 Cd1 N1 175.1(2) . .
O4 Cd1 O1 83.53(17) . .
N3 Cd1 O1 137.3(2) . .
N2 Cd1 O1 90.98(18) . .
N1 Cd1 O1 89.17(19) . .
O4 Cd1 O2 137.90(17) . .
N3 Cd1 O2 82.7(2) . .
N2 Cd1 O2 88.11(19) . .
N1 Cd1 O2 95.97(19) . .
O1 Cd1 O2 54.68(17) . .
O4 Cd1 O3 52.88(16) . .
N3 Cd1 O3 86.34(19) . .
N2 Cd1 O3 89.35(18) . .
N1 Cd1 O3 87.16(19) . .
O1 Cd1 O3 136.37(16) . .
O2 Cd1 O3 168.74(16) . .
O4 Cd1 C36 110.45(19) . .
N3 Cd1 C36 110.2(2) . .
N2 Cd1 C36 88.21(19) . .
N1 Cd1 C36 94.1(2) . .
O1 Cd1 C36 27.21(17) . .
O2 Cd1 C36 27.53(17) . .
O3 Cd1 C36 163.26(18) . .
C6 O7 Cd2 87.7(3) . .
C2 O9 C5 106.7(4) 1_565 .
C1 O6 Cd2 89.5(4) . .
C31 O4 Cd1 98.0(5) . .
C35 O10 C32 106.2(5) . 1_565
C36 O1 Cd1 93.3(4) . .
C19 N4 C23 117.2(5) . .
C19 N4 Cd2 123.1(4) . .
C23 N4 Cd2 119.6(4) . .
C18 N8 N7 110.7(5) . .
C7 N6 C11 116.4(5) . .
C7 N6 Cd2 115.6(4) . .
C11 N6 Cd2 127.8(4) . .
C41 N2 C37 118.3(6) . .
C41 N2 Cd1 119.0(4) . .
C37 N2 Cd1 122.6(5) . .
C17 N7 N8 112.1(6) 4_565 .
C16 N5 C12 117.9(6) . .
C16 N5 Cd2 122.6(4) . .
C12 N5 Cd2 119.2(4) . .
C28 N3 C27 118.6(6) . .
C28 N3 Cd1 121.7(5) . .
C27 N3 Cd1 119.7(5) . .
N6 C11 C10 123.6(5) . .
C46 N1 C42 115.1(6) . .
C46 N1 Cd1 120.7(5) . .
C42 N1 Cd1 124.0(5) . .
N8 C18 C9 122.5(6) . .
C14 C15 C16 118.7(6) . .
O9 C2 C3 110.6(5) 1_545 .
O9 C2 C1 118.4(5) 1_545 .
C3 C2 C1 131.1(6) . .
N7 C17 C14 120.5(6) 4_566 .
C24 N9 N10 110.9(6) . .
C11 C10 C9 119.3(6) . .
C2 C3 C4 105.7(5) . 1_545
C5 C4 C3 107.7(5) . 1_565
O8 C6 O7 125.1(5) . .
O8 C6 C5 115.6(5) . .
O7 C6 C5 119.3(5) . .
O8 C6 Cd2 60.5(3) . .
O7 C6 Cd2 64.9(3) . .
C5 C6 Cd2 173.3(4) . .
C66 N17 N17 112.0(8) . 3_757
C30 N10 N9 112.5(7) . .
C15 C14 C13 119.1(6) . .
C15 C14 C17 122.9(6) . .
C13 C14 C17 117.9(6) . .
C8 C9 C10 117.3(6) . .
C8 C9 C18 118.0(6) . .
C10 C9 C18 124.7(6) . .
C57 N18 C56 114.8(7) . .
O6 C1 O5 123.7(6) . .
O6 C1 C2 119.4(6) . .
O5 C1 C2 116.8(6) . .
O6 C1 Cd2 63.8(3) . .
O5 C1 Cd2 60.1(3) . .
C2 C1 Cd2 172.5(4) . .
O1 C36 O2 125.7(6) . .
O1 C36 C35 116.9(6) . .
O2 C36 C35 117.4(6) . .
O1 C36 Cd1 59.4(3) . .
O2 C36 Cd1 66.4(3) . .
C35 C36 Cd1 174.5(5) . .
N4 C19 C20 122.9(6) . .
C32 C33 C34 106.9(7) . 1_545
C39 C40 C41 119.1(7) . .
O10 C35 C34 111.2(6) . .
O10 C35 C36 114.9(6) . .
C34 C35 C36 133.9(6) . .
C60 N15 N14 111.4(7) . .
C7 C8 C9 119.8(6) . .
C12 C13 C14 118.3(6) . .
C65 N16 C61 116.0(8) . .
C55 C59 C58 117.5(8) . .
C55 C59 C60 123.5(8) . .
C58 C59 C60 119.0(8) . .
C21 C20 C19 118.7(6) . .
N5 C12 C13 123.0(6) . .
C47 N11 N12 114.6(8) . .
C22 C21 C20 118.1(6) . .
C22 C21 C24 117.8(6) . .
C20 C21 C24 124.1(7) . .
N5 C16 C15 122.9(6) . .
O3 C31 O4 123.4(7) . .
O3 C31 C32 120.5(6) . .
O4 C31 C32 116.0(7) . .
C54 N14 N15 112.1(8) . .
N2 C41 C40 122.8(7) . .
C33 C32 O10 109.7(6) . 1_545
C33 C32 C31 134.5(7) . .
O10 C32 C31 115.8(6) 1_545 .
C48 N12 N11 114.8(9) 4_566 .
N6 C7 C8 123.5(6) . .
C4 C5 O9 109.3(5) . .
C4 C5 C6 133.3(5) . .
O9 C5 C6 117.4(5) . .
N16 C61 C62 124.2(8) . .
C35 C34 C33 106.0(6) . 1_565
C21 C22 C23 120.3(6) . .
N11 C47 C44 118.1(8) . .
C56 C55 C59 118.8(8) . .
N15 C60 C59 120.3(8) . .
N18 C57 C58 124.9(8) . .
C65 C64 C63 118.7(8) . .
C25 C26 C27 117.7(8) . .
N9 C24 C21 122.0(7) . .
N17 C66 C63 120.2(7) . .
C44 C45 C46 119.7(8) . .
C62 C63 C64 118.0(8) . .
C62 C63 C66 120.4(7) . .
C64 C63 C66 121.5(7) . .
C51 C50 C49 118.1(10) . .
N3 C28 C29 121.8(7) . .
N14 C54 C51 121.2(9) . .
C57 C58 C59 118.7(8) . .
N4 C23 C22 122.8(6) . .
C25 C29 C28 119.0(7) . .
C50 C51 C52 118.1(9) . .
C50 C51 C54 119.3(9) . .
C52 C51 C54 122.5(9) . .
N1 C46 C45 123.3(8) . .
N2 C37 C38 122.6(7) . .
C37 C38 C39 118.8(7) . .
C45 C44 C43 117.9(7) . .
C45 C44 C47 123.0(8) . .
C43 C44 C47 119.0(8) . .
N12 C48 C39 119.1(8) 4_565 .
C49 N13 C53 115.9(9) . .
C61 C62 C63 119.0(8) . .
C40 C39 C38 118.3(7) . .
C40 C39 C48 119.2(8) . .
C38 C39 C48 122.5(7) . .
C42 C43 C44 117.9(8) . .
C29 C25 C26 119.9(7) . .
C29 C25 C30 122.7(7) . .
C26 C25 C30 117.4(8) . .
N10 C30 C25 122.1(7) . .
N16 C65 C64 123.9(8) . .
N1 C42 C43 125.8(8) . .
C55 C56 N18 125.2(8) . .
N13 C53 C52 124.5(11) . .
C53 C52 C51 119.8(11) . .
N3 C27 C26 123.0(8) . .
N13 C49 C50 123.4(10) . .
C6 O8 Cd2 92.2(3) . .
C1 O5 Cd2 92.6(4) . .
C31 O3 Cd1 85.7(4) . .
C36 O2 Cd1 86.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 N6 2.349(5) .
Cd2 N5 2.357(5) .
Cd2 O5 2.375(5) .
Cd2 N4 2.383(5) .
Cd2 O8 2.384(4) .
Cd2 O6 2.456(5) .
Cd2 O7 2.479(4) .
Cd2 C6 2.737(6) .
Cd2 C1 2.738(6) .
Cd1 O4 2.309(5) .
Cd1 N3 2.327(6) .
Cd1 N2 2.338(5) .
Cd1 N1 2.360(6) .
Cd1 O1 2.369(5) .
Cd1 O2 2.524(5) .
Cd1 O3 2.578(5) .
Cd1 C36 2.747(7) .
O7 C6 1.261(7) .
O9 C2 1.362(7) 1_565
O9 C5 1.370(6) .
O6 C1 1.229(8) .
O4 C31 1.251(8) .
O10 C35 1.352(8) .
O10 C32 1.367(8) 1_565
O1 C36 1.258(8) .
N4 C19 1.338(8) .
N4 C23 1.341(8) .
N8 C18 1.265(8) .
N8 N7 1.424(7) .
N6 C7 1.337(8) .
N6 C11 1.341(7) .
N2 C41 1.324(9) .
N2 C37 1.338(9) .
N7 C17 1.260(8) 4_565
N5 C16 1.322(8) .
N5 C12 1.349(8) .
N3 C28 1.333(10) .
N3 C27 1.343(10) .
C11 C10 1.374(8) .
N1 C46 1.323(10) .
N1 C42 1.333(10) .
C18 C9 1.466(8) .
C15 C14 1.374(9) .
C15 C16 1.398(9) .
C2 O9 1.362(7) 1_545
C2 C3 1.362(9) .
C2 C1 1.486(8) .
C17 N7 1.260(8) 4_566
C17 C14 1.482(9) .
N9 C24 1.240(9) .
N9 N10 1.424(8) .
C10 C9 1.391(8) .
C3 C4 1.410(8) 1_545
C4 C5 1.357(8) .
C4 C3 1.410(8) 1_565
C6 O8 1.256(7) .
C6 C5 1.481(8) .
N17 C66 1.275(10) .
N17 N17 1.408(13) 3_757
N10 C30 1.259(10) .
C14 C13 1.387(9) .
C9 C8 1.376(9) .
N18 C57 1.320(10) .
N18 C56 1.372(11) .
C1 O5 1.257(8) .
C36 O2 1.272(8) .
C36 C35 1.483(9) .
C19 C20 1.387(9) .
C33 C32 1.363(10) .
C33 C34 1.406(10) 1_545
C40 C39 1.372(11) .
C40 C41 1.391(10) .
C35 C34 1.354(10) .
N15 C60 1.285(11) .
N15 N14 1.411(10) .
C8 C7 1.375(9) .
C13 C12 1.383(9) .
N16 C65 1.328(11) .
N16 C61 1.339(11) .
C59 C55 1.385(11) .
C59 C58 1.406(11) .
C59 C60 1.461(11) .
C20 C21 1.386(10) .
N11 C47 1.275(11) .
N11 N12 1.405(10) .
C21 C22 1.362(10) .
C21 C24 1.495(9) .
C31 O3 1.236(9) .
C31 C32 1.481(10) .
N14 C54 1.281(11) .
C32 O10 1.367(8) 1_545
N12 C48 1.253(11) 4_566
C61 C62 1.362(12) .
C34 C33 1.406(10) 1_565
C22 C23 1.367(9) .
C47 C44 1.485(10) .
C55 C56 1.350(12) .
C57 C58 1.374(11) .
C64 C65 1.376(12) .
C64 C63 1.381(11) .
C26 C25 1.382(11) .
C26 C27 1.384(11) .
C66 C63 1.469(12) .
C45 C44 1.370(12) .
C45 C46 1.379(11) .
C63 C62 1.376(11) .
C50 C51 1.369(13) .
C50 C49 1.428(14) .
C28 C29 1.393(10) .
C54 C51 1.468(12) .
C29 C25 1.371(11) .
C51 C52 1.376(13) .
C37 C38 1.380(10) .
C38 C39 1.396(11) .
C44 C43 1.370(11) .
C48 N12 1.253(11) 4_565
C48 C39 1.475(10) .
N13 C49 1.322(14) .
N13 C53 1.344(14) .
C43 C42 1.362(10) .
C25 C30 1.484(10) .
C53 C52 1.356(14) .
