#------------------------------------------------------------------------------
#$Date: 2017-11-16 05:05:02 +0200 (Thu, 16 Nov 2017) $
#$Revision: 203222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229566.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_7229566
loop_
_publ_author_name
'Wang, Yi'
'Yang, Huan'
'Cheng, Gang'
'Wu, yunying'
'Lin, Shaomin'
_publ_section_title
;
 Tb(III)-functionalized a new layer-like Cd MOF as luminescent probe for
 highly selectively sensing Cr3+
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01795B
_journal_year                    2017
_chemical_formula_sum            'C86 H88 Cd4 N10 O31'
_chemical_formula_weight         2207.31
_chemical_name_common            Cd(Noxisph)₄(DMF)₅(H₂O)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-12 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3650(2)
_cell_length_b                   15.4064(3)
_cell_length_c                   28.5396(5)
_cell_measurement_reflns_used    13078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2810
_cell_measurement_theta_min      3.2750
_cell_volume                     4541.96(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37227
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2228.0
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         17304
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+5.0321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                14483
_reflns_number_total             17304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01795b2.cif
_cod_data_source_block           Cd-Noxisph-DMF
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7229566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.46749(4) 0.20362(3) 0.920419(15) 0.02473(11) Uani 1 1 d .
Cd2 Cd 0.70549(4) 0.07394(3) 0.985179(16) 0.02885(12) Uani 1 1 d .
O1 O 0.2438(4) 0.2036(4) 0.92984(18) 0.0459(13) Uani 1 1 d .
O2 O 0.3208(4) 0.2939(4) 0.87912(17) 0.0416(13) Uani 1 1 d .
O3 O 0.6398(4) 0.2575(4) 0.89110(18) 0.0473(15) Uani 1 1 d .
O4 O 0.7726(5) 0.1696(4) 0.9332(2) 0.0506(16) Uani 1 1 d .
O5 O 0.4352(5) 0.0787(3) 0.86858(16) 0.0437(13) Uani 1 1 d .
O6 O 0.5048(4) 0.0596(3) 0.94317(14) 0.0293(11) Uani 1 1 d .
O7 O 0.4818(5) -0.2313(4) 1.01129(15) 0.0469(14) Uani 1 1 d .
O8 O 0.3990(5) -0.3408(3) 0.96652(17) 0.0426(13) Uani 1 1 d .
O9 O -0.0318(8) 0.5646(4) 0.8798(2) 0.088(2) Uani 1 1 d .
O10 O -0.1064(7) 0.4114(5) 0.7453(2) 0.075(2) Uani 1 1 d .
O11 O 0.2313(5) -0.1594(4) 0.77180(19) 0.0501(15) Uani 1 1 d .
C1 C 0.2298(6) 0.2625(5) 0.8993(3) 0.0362(18) Uani 1 1 d .
C2 C 0.0954(6) 0.2927(4) 0.8860(2) 0.0277(15) Uani 1 1 d .
C3 C -0.0120(6) 0.2512(4) 0.9028(2) 0.0278(15) Uani 1 1 d .
H3 H 0.0008 0.2050 0.9236 0.033 Uiso 1 1 calc R
C4 C -0.1360(6) 0.2776(5) 0.8890(2) 0.0270(14) Uani 1 1 d .
C5 C -0.1569(6) 0.3499(5) 0.8603(2) 0.0311(16) Uani 1 1 d .
H5 H -0.2405 0.3697 0.8519 0.037 Uiso 1 1 calc R
C6 C -0.0516(6) 0.3916(4) 0.8444(2) 0.0291(15) Uani 1 1 d .
C7 C 0.0733(6) 0.3647(5) 0.8567(2) 0.0294(16) Uani 1 1 d .
H7 H 0.1427 0.3944 0.8456 0.035 Uiso 1 1 calc R
C8 C 0.7513(6) 0.2314(5) 0.9063(2) 0.0312(16) Uani 1 1 d .
N1 N -0.0705(5) 0.4735(4) 0.81747(19) 0.0322(14) Uani 1 1 d .
C9 C -0.0980(8) 0.4737(6) 0.7692(3) 0.047(2) Uani 1 1 d .
C10 C -0.1096(8) 0.5672(5) 0.7553(3) 0.053(2) Uani 1 1 d .
H10 H -0.1960 0.5786 0.7400 0.064 Uiso 1 1 calc R
C11 C -0.0898(7) 0.6188(5) 0.8004(3) 0.0470(19) Uani 1 1 d .
H11 H -0.1676 0.6521 0.8059 0.056 Uiso 1 1 calc R
C12 C -0.0634(8) 0.5520(5) 0.8373(3) 0.046(2) Uani 1 1 d .
C13 C -0.0058(10) 0.6045(6) 0.7254(3) 0.063(3) Uani 1 1 d .
H13 H -0.0161 0.5919 0.6917 0.076 Uiso 1 1 calc R
C14 C 0.1233(10) 0.5811(8) 0.7510(4) 0.077(3) Uani 1 1 d .
H14 H 0.1812 0.5404 0.7409 0.092 Uiso 1 1 calc R
C15 C 0.1400(8) 0.6261(7) 0.7886(4) 0.067(3) Uani 1 1 d .
H15 H 0.2112 0.6241 0.8107 0.081 Uiso 1 1 calc R
C16 C 0.0259(8) 0.6814(5) 0.7904(3) 0.053(2) Uani 1 1 d .
H16 H 0.0369 0.7321 0.8110 0.063 Uiso 1 1 calc R
C17 C -0.0118(9) 0.7008(6) 0.7397(3) 0.067(3) Uani 1 1 d .
H17A H 0.0509 0.7367 0.7253 0.081 Uiso 1 1 calc R
H17B H -0.0979 0.7255 0.7344 0.081 Uiso 1 1 calc R
C18 C 0.4676(6) 0.0286(4) 0.9023(2) 0.0299(16) Uani 1 1 d .
C19 C 0.4568(7) -0.0648(5) 0.8959(2) 0.0307(16) Uani 1 1 d .
C20 C 0.4615(6) -0.1198(4) 0.9353(2) 0.0293(15) Uani 1 1 d .
H20 H 0.4764 -0.0964 0.9653 0.035 Uiso 1 1 calc R
C21 C 0.4439(6) -0.2100(4) 0.9297(2) 0.0262(14) Uani 1 1 d .
C22 C 0.4269(6) -0.2442(5) 0.8846(2) 0.0322(16) Uani 1 1 d .
H22 H 0.4156 -0.3036 0.8805 0.039 Uiso 1 1 calc R
C23 C 0.4266(7) -0.1911(5) 0.8462(2) 0.0317(16) Uani 1 1 d .
C24 C 0.4391(7) -0.1026(5) 0.8512(2) 0.0324(16) Uani 1 1 d .
H24 H 0.4359 -0.0675 0.8246 0.039 Uiso 1 1 calc R
C25 C 0.4413(7) -0.2639(4) 0.9729(2) 0.0314(16) Uani 1 1 d .
C26 C 0.5144(8) -0.2821(5) 0.7836(3) 0.046(2) Uani 1 1 d .
C27 C 0.4864(7) -0.2903(5) 0.7309(2) 0.0435(18) Uani 1 1 d .
H27 H 0.4673 -0.3507 0.7220 0.052 Uiso 1 1 calc R
C28 C 0.3676(8) -0.2314(6) 0.7182(2) 0.046(2) Uani 1 1 d .
H28 H 0.2978 -0.2630 0.7003 0.056 Uiso 1 1 calc R
C29 C 0.3267(7) -0.1998(5) 0.7646(3) 0.0376(18) Uani 1 1 d .
C30 C 0.5940(9) -0.2534(6) 0.7027(3) 0.056(2) Uani 1 1 d .
H30 H 0.6662 -0.2922 0.6974 0.067 Uiso 1 1 calc R
C31 C 0.6286(9) -0.1656(7) 0.7258(3) 0.062(3) Uani 1 1 d .
H31 H 0.7064 -0.1523 0.7429 0.075 Uiso 1 1 calc R
C32 C 0.5296(8) -0.1120(6) 0.7174(3) 0.052(2) Uani 1 1 d .
H32 H 0.5249 -0.0550 0.7279 0.063 Uiso 1 1 calc R
C33 C 0.4267(9) -0.1597(6) 0.6878(3) 0.052(2) Uani 1 1 d .
H33 H 0.3640 -0.1232 0.6693 0.063 Uiso 1 1 calc R
C34 C 0.5138(9) -0.2197(7) 0.6586(3) 0.066(3) Uani 1 1 d .
H34A H 0.4651 -0.2651 0.6415 0.080 Uiso 1 1 calc R
H34B H 0.5650 -0.1873 0.6376 0.080 Uiso 1 1 calc R
O12 O 0.6017(6) -0.3152(4) 0.8085(2) 0.0598(17) Uani 1 1 d .
O13 O 0.7825(5) -0.0379(4) 0.9461(2) 0.0517(15) Uani 1 1 d .
O14 O 0.6718(7) -0.0284(4) 1.0406(2) 0.0665(19) Uani 1 1 d .
O15 O 0.8923(5) 0.1180(3) 1.03047(17) 0.0578(14) Uani 1 1 d .
H15A H 0.9358 0.0679 1.0442 0.087 Uiso 1 1 d R
H15B H 0.8689 0.1561 1.0550 0.087 Uiso 1 1 d R
C35 C 0.7759(7) -0.1159(6) 0.9562(3) 0.047(2) Uani 1 1 d .
H35 H 0.7607 -0.1297 0.9870 0.056 Uiso 1 1 calc R
C36 C 0.8142(13) -0.1719(9) 0.8817(4) 0.110(5) Uani 1 1 d .
H36A H 0.7614 -0.1270 0.8668 0.165 Uiso 1 1 calc R
H36B H 0.7955 -0.2261 0.8659 0.165 Uiso 1 1 calc R
H36C H 0.9039 -0.1578 0.8800 0.165 Uiso 1 1 calc R
C37 C 0.7810(11) -0.2669(7) 0.9465(5) 0.095(4) Uani 1 1 d .
H37A H 0.7313 -0.2664 0.9734 0.143 Uiso 1 1 calc R
H37B H 0.8667 -0.2877 0.9555 0.143 Uiso 1 1 calc R
H37C H 0.7401 -0.3043 0.9228 0.143 Uiso 1 1 calc R
C38 C 0.6530(10) -0.0163(6) 1.0822(3) 0.059(3) Uani 1 1 d .
H38 H 0.7253 -0.0085 1.1033 0.071 Uiso 1 1 calc R
C39 C 0.4224(11) -0.0187(8) 1.0672(4) 0.100(4) Uani 1 1 d .
H39A H 0.4263 0.0243 1.0430 0.150 Uiso 1 1 calc R
H39B H 0.3479 -0.0084 1.0842 0.150 Uiso 1 1 calc R
H39C H 0.4163 -0.0754 1.0532 0.150 Uiso 1 1 calc R
C40 C 0.5200(13) -0.0126(8) 1.1470(4) 0.102(4) Uani 1 1 d .
H40A H 0.4975 -0.0698 1.1569 0.153 Uiso 1 1 calc R
H40B H 0.4514 0.0270 1.1525 0.153 Uiso 1 1 calc R
H40C H 0.5983 0.0058 1.1645 0.153 Uiso 1 1 calc R
N2 N 0.4203(6) -0.2277(4) 0.80000(19) 0.0353(14) Uani 1 1 d .
N3 N 0.7883(6) -0.1790(5) 0.9278(3) 0.0501(19) Uani 1 1 d .
Cd3 Cd 0.04710(4) 0.64062(3) 0.580372(16) 0.02890(12) Uani 1 1 d .
Cd4 Cd 0.80671(5) 0.77668(3) 0.519520(17) 0.03506(13) Uani 1 1 d .
O16 O 0.0127(4) 0.7838(3) 0.55777(16) 0.0331(11) Uani 1 1 d .
O17 O 0.0850(6) 0.7661(4) 0.63120(18) 0.0501(15) Uani 1 1 d .
O18 O -0.1218(6) 0.6818(4) 0.46995(19) 0.0566(17) Uani 1 1 d .
O19 O -0.0109(6) 0.5811(4) 0.51092(17) 0.0556(16) Uani 1 1 d .
O20 O -0.0791(6) 1.1577(4) 0.6897(2) 0.0628(18) Uani 1 1 d .
O21 O 0.2880(5) 1.0059(4) 0.72705(19) 0.0499(15) Uani 1 1 d .
O22 O 0.2673(5) 0.6347(5) 0.5697(2) 0.0605(17) Uani 1 1 d .
O23 O 0.1930(4) 0.5491(3) 0.62230(18) 0.0420(13) Uani 1 1 d .
O24 O 0.7372(6) 0.6815(4) 0.5704(2) 0.0590(17) Uani 1 1 d .
O25 O 0.8747(4) 0.5905(4) 0.61076(18) 0.0445(14) Uani 1 1 d .
O26 O 0.5820(11) 0.4468(5) 0.7588(2) 0.121(4) Uani 1 1 d .
C41 C 0.0514(7) 0.8122(5) 0.5978(3) 0.0317(16) Uani 1 1 d .
C42 C 0.0611(7) 0.9125(4) 0.6026(3) 0.0324(17) Uani 1 1 d .
C43 C 0.0793(7) 0.9468(5) 0.6470(3) 0.0383(18) Uani 1 1 d .
H43 H 0.0842 0.9111 0.6734 0.046 Uiso 1 1 calc R
C44 C 0.0904(8) 1.0366(5) 0.6517(3) 0.0378(18) Uani 1 1 d .
C45 C 0.0895(7) 1.0901(5) 0.6128(2) 0.0362(17) Uani 1 1 d .
H45 H 0.1016 1.1497 0.6162 0.043 Uiso 1 1 calc R
C46 C 0.0700(7) 1.0527(5) 0.5685(3) 0.0367(18) Uani 1 1 d .
C47 C 0.0535(7) 0.9646(5) 0.5644(2) 0.0341(17) Uani 1 1 d .
H47 H 0.0367 0.9403 0.5347 0.041 Uiso 1 1 calc R
C48 C -0.0671(7) 0.6106(5) 0.4745(3) 0.0396(19) Uani 1 1 d .
N4 N 0.5388(8) -0.0137(4) 1.0992(2) 0.0485(19) Uani 1 1 d .
C49 C 0.1940(8) 1.0480(5) 0.7346(2) 0.0401(19) Uani 1 1 d .
C50 C 0.1516(8) 1.0825(6) 0.7797(3) 0.0451(19) Uani 1 1 d .
H50 H 0.2215 1.1145 0.7973 0.054 Uiso 1 1 calc R
C51 C 0.0361(8) 1.1412(6) 0.7664(3) 0.053(2) Uani 1 1 d .
H51 H 0.0531 1.2020 0.7749 0.064 Uiso 1 1 calc R
C52 C 0.0070(8) 1.1287(5) 0.7146(3) 0.0421(18) Uani 1 1 d .
C53 C 0.0932(9) 1.0109(6) 0.8112(3) 0.051(2) Uani 1 1 d .
H53 H 0.1557 0.9748 0.8300 0.061 Uiso 1 1 calc R
C54 C -0.0117(9) 0.9629(6) 0.7812(3) 0.052(2) Uani 1 1 d .
H54 H -0.0073 0.9056 0.7710 0.063 Uiso 1 1 calc R
C55 C -0.1108(9) 1.0165(7) 0.7718(3) 0.059(3) Uani 1 1 d .
H55 H -0.1880 1.0047 0.7540 0.071 Uiso 1 1 calc R
C56 C -0.0732(8) 1.0986(7) 0.7955(3) 0.058(3) Uani 1 1 d .
H56 H -0.1450 1.1371 0.8018 0.070 Uiso 1 1 calc R
C57 C 0.0073(9) 1.0669(7) 0.8382(3) 0.062(3) Uani 1 1 d .
H57A H 0.0541 1.1133 0.8551 0.074 Uiso 1 1 calc R
H57B H -0.0424 1.0339 0.8594 0.074 Uiso 1 1 calc R
C58 C 0.2857(6) 0.5807(5) 0.6018(2) 0.0343(16) Uani 1 1 d .
C59 C 0.4206(6) 0.5502(5) 0.6160(2) 0.0315(16) Uani 1 1 d .
C60 C 0.4433(6) 0.4809(5) 0.6476(2) 0.0321(16) Uani 1 1 d .
H60 H 0.3740 0.4533 0.6601 0.039 Uiso 1 1 calc R
C61 C 0.5678(6) 0.4537(5) 0.6602(2) 0.0319(16) Uani 1 1 d .
C62 C 0.6730(6) 0.4987(5) 0.6448(2) 0.0315(16) Uani 1 1 d .
H62 H 0.7570 0.4824 0.6550 0.038 Uiso 1 1 calc R
C63 C 0.6513(6) 0.5686(5) 0.6139(2) 0.0308(15) Uani 1 1 d .
C64 C 0.5242(7) 0.5918(5) 0.5994(2) 0.0353(17) Uani 1 1 d .
H64 H 0.5094 0.6367 0.5778 0.042 Uiso 1 1 calc R
C65 C 0.7658(6) 0.6180(5) 0.5974(2) 0.0342(17) Uani 1 1 d .
C66 C 0.6100(9) 0.2985(7) 0.6719(3) 0.072(3) Uani 1 1 d .
C67 C 0.6283(8) 0.2352(6) 0.7126(3) 0.065(3) Uani 1 1 d .
H67 H 0.7131 0.2068 0.7138 0.079 Uiso 1 1 calc R
C68 C 0.6151(10) 0.2908(7) 0.7557(3) 0.074(3) Uani 1 1 d .
H68 H 0.6938 0.2882 0.7771 0.089 Uiso 1 1 calc R
C69 C 0.5930(11) 0.3805(6) 0.7366(3) 0.067(3) Uani 1 1 d .
C70 C 0.5177(10) 0.1683(6) 0.7139(3) 0.072(3) Uani 1 1 d .
H70 H 0.5218 0.1165 0.6942 0.086 Uiso 1 1 calc R
C71 C 0.3892(9) 0.2199(7) 0.7106(4) 0.070(3) Uani 1 1 d .
H71 H 0.3255 0.2181 0.6857 0.084 Uiso 1 1 calc R
C72 C 0.3852(11) 0.2661(8) 0.7483(5) 0.085(4) Uani 1 1 d .
H72 H 0.3186 0.3039 0.7544 0.102 Uiso 1 1 calc R
C73 C 0.4974(12) 0.2504(7) 0.7789(3) 0.072(3) Uani 1 1 d .
H73 H 0.4907 0.2652 0.8120 0.086 Uiso 1 1 calc R
C74 C 0.5256(9) 0.1546(6) 0.7687(3) 0.061(3) Uani 1 1 d .
H74A H 0.4596 0.1156 0.7786 0.073 Uiso 1 1 calc R
H74B H 0.6106 0.1362 0.7817 0.073 Uiso 1 1 calc R
C75 C 0.7451(8) 0.9674(6) 0.5471(3) 0.053(2) Uani 1 1 d .
H75 H 0.7645 0.9775 0.5163 0.064 Uiso 1 1 calc R
C76 C 0.6960(11) 1.0163(8) 0.6234(3) 0.086(4) Uani 1 1 d .
H76A H 0.6071 1.0285 0.6280 0.129 Uiso 1 1 calc R
H76B H 0.7512 1.0520 0.6440 0.129 Uiso 1 1 calc R
H76C H 0.7139 0.9562 0.6301 0.129 Uiso 1 1 calc R
C77 C 0.7217(13) 1.1242(7) 0.5571(4) 0.096(4) Uani 1 1 d .
H77A H 0.7927 1.1548 0.5733 0.144 Uiso 1 1 calc R
H77B H 0.6418 1.1521 0.5631 0.144 Uiso 1 1 calc R
H77C H 0.7314 1.1244 0.5240 0.144 Uiso 1 1 calc R
C78 C 0.8566(10) 0.8666(7) 0.4228(4) 0.064(3) Uani 1 1 d .
H78 H 0.7756 0.8672 0.4061 0.077 Uiso 1 1 calc R
C79 C 1.0801(12) 0.8630(13) 0.4220(5) 0.151(7) Uani 1 1 d .
H79A H 1.0721 0.8721 0.4549 0.226 Uiso 1 1 calc R
H79B H 1.1274 0.9102 0.4097 0.226 Uiso 1 1 calc R
H79C H 1.1253 0.8096 0.4177 0.226 Uiso 1 1 calc R
O27 O 0.6037(10) 0.2834(5) 0.6300(2) 0.116(3) Uani 1 1 d .
O28 O 0.7433(6) 0.8910(4) 0.5615(2) 0.0530(16) Uani 1 1 d .
O29 O 0.8562(8) 0.8735(4) 0.4644(2) 0.072(2) Uani 1 1 d .
O30 O 0.5929(10) 0.7737(7) 0.4871(4) 0.161(2) Uani 1 1 d DU
N5 N 0.1000(6) 1.0729(4) 0.69873(18) 0.0361(14) Uani 1 1 d .
N6 N 0.5893(5) 0.3822(4) 0.6888(2) 0.0340(14) Uani 1 1 d .
C80 C 0.9448(16) 0.8595(10) 0.3462(4) 0.142(7) Uani 1 1 d .
H80A H 0.8554 0.8617 0.3343 0.213 Uiso 1 1 calc R
H80B H 0.9838 0.8078 0.3349 0.213 Uiso 1 1 calc R
H80C H 0.9892 0.9095 0.3355 0.213 Uiso 1 1 calc R
C81 C 0.9110(15) 0.4193(11) -0.0205(5) 0.164(6) Uani 1 1 d U
H81A H 1.0020 0.4092 -0.0218 0.245 Uiso 1 1 calc R
H81B H 0.8883 0.4743 -0.0347 0.245 Uiso 1 1 calc R
H81C H 0.8630 0.3740 -0.0371 0.245 Uiso 1 1 calc R
C82 C 0.8462(13) 0.5138(10) 0.0403(5) 0.149(6) Uani 1 1 d .
H82A H 0.9198 0.5487 0.0342 0.223 Uiso 1 1 calc R
H82B H 0.8254 0.5228 0.0721 0.223 Uiso 1 1 calc R
H82C H 0.7735 0.5302 0.0191 0.223 Uiso 1 1 calc R
C83 C 0.8708(10) 0.3515(11) 0.0621(7) 0.166(7) Uani 1 1 d .
H83 H 0.8427 0.3625 0.0916 0.199 Uiso 1 1 calc R
N7 N 0.7203(9) 1.0351(5) 0.5740(3) 0.071(2) Uani 1 1 d .
N8 N 0.9539(10) 0.8585(6) 0.3976(3) 0.076(3) Uani 1 1 d .
N9 N 0.8771(8) 0.4200(6) 0.0332(3) 0.092(3) Uani 1 1 d .
O32 O 0.8960(9) 0.2816(6) 0.0543(6) 0.256(9) Uani 1 1 d .
N10 N 0.4310(11) 0.8615(8) 0.5038(4) 0.161(2) Uani 1 1 d DU
C86 C 0.5327(13) 0.8453(10) 0.4833(5) 0.161(2) Uani 1 1 d DU
H86 H 0.5646 0.8883 0.4645 0.193 Uiso 1 1 calc R
C84 C 0.3536(15) 0.8398(13) 0.5438(5) 0.161(2) Uani 1 1 d DU
H84A H 0.3920 0.7911 0.5607 0.241 Uiso 1 1 calc R
H84B H 0.2668 0.8254 0.5320 0.241 Uiso 1 1 calc R
H84C H 0.3520 0.8888 0.5645 0.241 Uiso 1 1 calc R
C85 C 0.3875(15) 0.9623(9) 0.5000(6) 0.161(2) Uani 1 1 d DU
H85A H 0.4488 0.9943 0.4833 0.241 Uiso 1 1 calc R
H85B H 0.3844 0.9861 0.5309 0.241 Uiso 1 1 calc R
H85C H 0.3033 0.9664 0.4833 0.241 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O7 91.3(2) . 2_657
O3 Cd1 O2 95.71(18) . .
O7 Cd1 O2 105.9(2) 2_657 .
O3 Cd1 O6 110.12(19) . .
O7 Cd1 O6 99.42(17) 2_657 .
O2 Cd1 O6 143.19(17) . .
O3 Cd1 O1 151.88(19) . .
O7 Cd1 O1 93.7(2) 2_657 .
O2 Cd1 O1 56.34(17) . .
O6 Cd1 O1 96.34(17) . .
O3 Cd1 O5 98.2(2) . .
O7 Cd1 O5 154.59(18) 2_657 .
O2 Cd1 O5 96.54(18) . .
O6 Cd1 O5 55.19(14) . .
O1 Cd1 O5 89.0(2) . .
O13 Cd2 O4 91.9(2) . .
O13 Cd2 O8 165.3(2) . 2_657
O4 Cd2 O8 102.3(2) . 2_657
O13 Cd2 O14 83.9(2) . .
O4 Cd2 O14 170.8(2) . .
O8 Cd2 O14 82.53(19) 2_657 .
O13 Cd2 O6 90.61(18) . .
O4 Cd2 O6 91.95(18) . .
O8 Cd2 O6 85.17(17) 2_657 .
O14 Cd2 O6 96.3(2) . .
O13 Cd2 O15 100.71(19) . .
O4 Cd2 O15 83.53(19) . .
O8 Cd2 O15 84.86(19) 2_657 .
O14 Cd2 O15 89.1(2) . .
O6 Cd2 O15 167.91(17) . .
C1 O1 Cd1 88.9(4) . .
C1 O2 Cd1 91.3(4) . .
C8 O3 Cd1 119.8(5) . .
C8 O4 Cd2 150.6(5) . .
C18 O5 Cd1 90.3(4) . .
C18 O6 Cd2 133.6(4) . .
C18 O6 Cd1 94.0(4) . .
Cd2 O6 Cd1 100.03(17) . .
C25 O7 Cd1 129.0(5) . 2_647
C25 O8 Cd2 129.5(5) . 2_647
O2 C1 O1 123.5(6) . .
O2 C1 C2 119.3(7) . .
O1 C1 C2 117.1(6) . .
C7 C2 C3 118.1(6) . .
C7 C2 C1 120.4(6) . .
C3 C2 C1 121.5(6) . .
C4 C3 C2 121.1(6) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 120.3(6) . .
C3 C4 C8 120.2(6) . 1_455
C5 C4 C8 119.4(6) . 1_455
C6 C5 C4 118.6(6) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C7 122.1(6) . .
C5 C6 N1 119.6(6) . .
C7 C6 N1 118.0(6) . .
C6 C7 C2 119.7(6) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O4 C8 O3 124.8(7) . .
O4 C8 C4 118.2(6) . 1_655
O3 C8 C4 117.0(6) . 1_655
C12 N1 C9 114.7(6) . .
C12 N1 C6 123.4(6) . .
C9 N1 C6 121.8(6) . .
O10 C9 N1 125.0(8) . .
O10 C9 C10 129.2(8) . .
N1 C9 C10 105.8(7) . .
C9 C10 C11 106.2(6) . .
C9 C10 C13 117.5(8) . .
C11 C10 C13 102.9(6) . .
C9 C10 H10 109.9 . .
C11 C10 H10 109.9 . .
C13 C10 H10 109.9 . .
C12 C11 C10 104.1(6) . .
C12 C11 C16 117.0(6) . .
C10 C11 C16 102.6(6) . .
C12 C11 H11 110.9 . .
C10 C11 H11 110.9 . .
C16 C11 H11 110.9 . .
O9 C12 N1 123.7(7) . .
O9 C12 C11 127.0(7) . .
N1 C12 C11 109.2(6) . .
C14 C13 C10 105.9(7) . .
C14 C13 C17 99.0(8) . .
C10 C13 C17 99.6(8) . .
C14 C13 H13 116.6 . .
C10 C13 H13 116.6 . .
C17 C13 H13 116.6 . .
C15 C14 C13 109.2(9) . .
C15 C14 H14 125.4 . .
C13 C14 H14 125.4 . .
C14 C15 C16 106.9(8) . .
C14 C15 H15 126.5 . .
C16 C15 H15 126.5 . .
C15 C16 C17 103.3(8) . .
C15 C16 C11 106.2(7) . .
C17 C16 C11 98.9(6) . .
C15 C16 H16 115.5 . .
C17 C16 H16 115.5 . .
C11 C16 H16 115.5 . .
C16 C17 C13 92.9(7) . .
C16 C17 H17A 113.1 . .
C13 C17 H17A 113.1 . .
C16 C17 H17B 113.1 . .
C13 C17 H17B 113.1 . .
H17A C17 H17B 110.5 . .
O5 C18 O6 120.4(6) . .
O5 C18 C19 119.9(6) . .
O6 C18 C19 119.6(6) . .
C24 C19 C20 118.2(7) . .
C24 C19 C18 121.9(6) . .
C20 C19 C18 119.9(6) . .
C19 C20 C21 120.5(7) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 119.0(6) . .
C22 C21 C25 123.1(6) . .
C20 C21 C25 117.8(6) . .
C23 C22 C21 120.6(6) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 121.0(6) . .
C22 C23 N2 120.1(6) . .
C24 C23 N2 118.9(6) . .
C23 C24 C19 120.7(7) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
O7 C25 O8 126.0(7) . .
O7 C25 C21 118.4(6) . .
O8 C25 C21 115.6(6) . .
O12 C26 N2 124.2(7) . .
O12 C26 C27 128.2(7) . .
N2 C26 C27 107.6(6) . .
C26 C27 C30 113.7(7) . .
C26 C27 C28 105.5(6) . .
C30 C27 C28 104.9(7) . .
C26 C27 H27 110.8 . .
C30 C27 H27 110.8 . .
C28 C27 H27 110.8 . .
C29 C28 C27 105.1(6) . .
C29 C28 C33 114.3(7) . .
C27 C28 C33 101.8(6) . .
C29 C28 H28 111.7 . .
C27 C28 H28 111.7 . .
C33 C28 H28 111.7 . .
O11 C29 N2 124.4(7) . .
O11 C29 C28 127.8(7) . .
N2 C29 C28 107.8(6) . .
C31 C30 C27 104.8(7) . .
C31 C30 C34 98.4(8) . .
C27 C30 C34 100.8(7) . .
C31 C30 H30 116.7 . .
C27 C30 H30 116.7 . .
C34 C30 H30 116.7 . .
C32 C31 C30 108.7(8) . .
C32 C31 H31 125.6 . .
C30 C31 H31 125.6 . .
C31 C32 C33 107.6(9) . .
C31 C32 H32 126.2 . .
C33 C32 H32 126.2 . .
C32 C33 C28 109.2(6) . .
C32 C33 C34 100.0(7) . .
C28 C33 C34 98.4(7) . .
C32 C33 H33 115.6 . .
C28 C33 H33 115.6 . .
C34 C33 H33 115.6 . .
C30 C34 C33 93.4(6) . .
C30 C34 H34A 113.0 . .
C33 C34 H34A 113.0 . .
C30 C34 H34B 113.0 . .
C33 C34 H34B 113.0 . .
H34A C34 H34B 110.4 . .
C35 O13 Cd2 127.0(6) . .
C38 O14 Cd2 127.5(6) . .
Cd2 O15 H15A 109.4 . .
Cd2 O15 H15B 109.4 . .
H15A O15 H15B 109.5 . .
O13 C35 N3 125.3(9) . .
O13 C35 H35 117.3 . .
N3 C35 H35 117.3 . .
N3 C36 H36A 109.5 . .
N3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N3 C37 H37A 109.5 . .
N3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O14 C38 N4 125.2(9) . .
O14 C38 H38 117.4 . .
N4 C38 H38 117.4 . .
N4 C39 H39A 109.5 . .
N4 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N4 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N4 C40 H40A 109.5 . .
N4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N4 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C26 N2 C29 113.7(6) . .
C26 N2 C23 124.5(6) . .
C29 N2 C23 121.1(6) . .
C35 N3 C36 125.9(9) . .
C35 N3 C37 117.6(9) . .
C36 N3 C37 116.4(9) . .
O25 Cd3 O19 92.2(2) 1_455 .
O25 Cd3 O16 109.49(19) 1_455 .
O19 Cd3 O16 96.92(18) . .
O25 Cd3 O23 95.74(18) 1_455 .
O19 Cd3 O23 109.0(2) . .
O16 Cd3 O23 143.02(17) . .
O25 Cd3 O22 151.4(2) 1_455 .
O19 Cd3 O22 93.6(2) . .
O16 Cd3 O22 97.5(2) . .
O23 Cd3 O22 56.00(19) . .
O25 Cd3 O17 98.1(2) 1_455 .
O19 Cd3 O17 151.62(19) . .
O16 Cd3 O17 54.72(16) . .
O23 Cd3 O17 96.24(19) . .
O22 Cd3 O17 89.9(2) . .
O18 Cd4 O24 97.2(2) 1_655 .
O18 Cd4 O29 83.3(2) 1_655 .
O24 Cd4 O29 174.1(3) . .
O18 Cd4 O28 170.3(2) 1_655 .
O24 Cd4 O28 92.5(2) . .
O29 Cd4 O28 87.0(2) . .
O18 Cd4 O16 89.3(2) 1_655 1_655
O24 Cd4 O16 93.39(19) . 1_655
O29 Cd4 O16 92.5(2) . 1_655
O28 Cd4 O16 90.6(2) . 1_655
O18 Cd4 O30 95.2(3) 1_655 .
O24 Cd4 O30 84.2(3) . .
O29 Cd4 O30 89.9(3) . .
O28 Cd4 O30 85.3(3) . .
O16 Cd4 O30 175.1(3) 1_655 .
C41 O16 Cd3 92.7(4) . .
C41 O16 Cd4 131.1(5) . 1_455
Cd3 O16 Cd4 101.58(18) . 1_455
C41 O17 Cd3 88.5(4) . .
C48 O18 Cd4 134.1(5) . 1_455
C48 O19 Cd3 132.3(5) . .
C58 O22 Cd3 91.3(4) . .
C58 O23 Cd3 90.9(4) . .
C65 O24 Cd4 146.6(5) . .
C65 O25 Cd3 120.7(4) . 1_655
O17 C41 O16 124.0(7) . .
O17 C41 C42 119.8(7) . .
O16 C41 C42 116.1(6) . .
C47 C42 C43 120.7(7) . .
C47 C42 C41 121.4(6) . .
C43 C42 C41 117.9(6) . .
C42 C43 C44 118.3(7) . .
C42 C43 H43 120.8 . .
C44 C43 H43 120.8 . .
C45 C44 C43 121.4(7) . .
C45 C44 N5 120.6(7) . .
C43 C44 N5 118.0(7) . .
C44 C45 C46 118.2(7) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C47 C46 C45 119.7(7) . .
C47 C46 C48 121.4(7) . 2_556
C45 C46 C48 118.9(7) . 2_556
C42 C47 C46 121.4(7) . .
C42 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
O19 C48 O18 126.5(7) . .
O19 C48 C46 116.1(7) . 2_546
O18 C48 C46 117.3(7) . 2_546
C38 N4 C40 124.2(9) . .
C38 N4 C39 119.5(8) . .
C40 N4 C39 116.1(10) . .
O21 C49 N5 122.5(7) . .
O21 C49 C50 130.3(7) . .
N5 C49 C50 107.2(7) . .
C49 C50 C51 106.1(6) . .
C49 C50 C53 113.4(7) . .
C51 C50 C53 103.1(7) . .
C49 C50 H50 111.3 . .
C51 C50 H50 111.3 . .
C53 C50 H50 111.3 . .
C52 C51 C50 105.1(7) . .
C52 C51 C56 111.5(7) . .
C50 C51 C56 101.7(7) . .
C52 C51 H51 112.6 . .
C50 C51 H51 112.6 . .
C56 C51 H51 112.6 . .
O20 C52 N5 123.0(7) . .
O20 C52 C51 128.8(8) . .
N5 C52 C51 108.2(6) . .
C57 C53 C54 98.2(7) . .
C57 C53 C50 99.4(7) . .
C54 C53 C50 108.0(6) . .
C57 C53 H53 116.2 . .
C54 C53 H53 116.2 . .
C50 C53 H53 116.2 . .
C55 C54 C53 108.3(9) . .
C55 C54 H54 125.8 . .
C53 C54 H54 125.8 . .
C54 C55 C56 105.8(8) . .
C54 C55 H55 127.1 . .
C56 C55 H55 127.1 . .
C55 C56 C57 101.7(8) . .
C55 C56 C51 106.7(7) . .
C57 C56 C51 100.6(7) . .
C55 C56 H56 115.3 . .
C57 C56 H56 115.3 . .
C51 C56 H56 115.3 . .
C53 C57 C56 94.8(6) . .
C53 C57 H57A 112.8 . .
C56 C57 H57A 112.8 . .
C53 C57 H57B 112.8 . .
C56 C57 H57B 112.8 . .
H57A C57 H57B 110.2 . .
O22 C58 O23 121.6(6) . .
O22 C58 C59 119.5(6) . .
O23 C58 C59 118.9(6) . .
C64 C59 C60 119.0(6) . .
C64 C59 C58 120.0(6) . .
C60 C59 C58 121.0(6) . .
C61 C60 C59 120.2(6) . .
C61 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C60 C61 N6 120.0(6) . .
C60 C61 C62 120.6(7) . .
N6 C61 C62 119.4(6) . .
C61 C62 C63 119.4(6) . .
C61 C62 H62 120.3 . .
C63 C62 H62 120.3 . .
C64 C63 C62 119.0(6) . .
C64 C63 C65 121.5(6) . .
C62 C63 C65 119.5(6) . .
C59 C64 C63 121.7(7) . .
C59 C64 H64 119.2 . .
C63 C64 H64 119.2 . .
O25 C65 O24 127.9(6) . .
O25 C65 C63 116.7(6) . .
O24 C65 C63 115.3(6) . .
O27 C66 N6 121.2(9) . .
O27 C66 C67 128.7(10) . .
N6 C66 C67 110.0(8) . .
C68 C67 C66 104.2(8) . .
C68 C67 C70 104.0(7) . .
C66 C67 C70 113.6(8) . .
C68 C67 H67 111.5 . .
C66 C67 H67 111.5 . .
C70 C67 H67 111.5 . .
C69 C68 C67 104.4(7) . .
C69 C68 C73 114.9(10) . .
C67 C68 C73 104.2(8) . .
C69 C68 H68 111.0 . .
C67 C68 H68 111.0 . .
C73 C68 H68 111.0 . .
O26 C69 N6 120.8(8) . .
O26 C69 C68 127.3(9) . .
N6 C69 C68 111.9(9) . .
C67 C70 C71 107.0(7) . .
C67 C70 C74 97.7(7) . .
C71 C70 C74 95.9(7) . .
C67 C70 H70 117.5 . .
C71 C70 H70 117.5 . .
C74 C70 H70 117.5 . .
C72 C71 C70 108.6(9) . .
C72 C71 H71 125.7 . .
C70 C71 H71 125.7 . .
C71 C72 C73 109.8(11) . .
C71 C72 H72 125.1 . .
C73 C72 H72 125.1 . .
C72 C73 C74 101.9(9) . .
C72 C73 C68 107.4(8) . .
C74 C73 C68 97.7(9) . .
C72 C73 H73 115.8 . .
C74 C73 H73 115.8 . .
C68 C73 H73 115.8 . .
C73 C74 C70 93.7(7) . .
C73 C74 H74A 113.0 . .
C70 C74 H74A 113.0 . .
C73 C74 H74B 113.0 . .
C70 C74 H74B 113.0 . .
H74A C74 H74B 110.4 . .
O28 C75 N7 122.6(9) . .
O28 C75 H75 118.7 . .
N7 C75 H75 118.7 . .
N7 C76 H76A 109.5 . .
N7 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N7 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N7 C77 H77A 109.5 . .
N7 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N7 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O29 C78 N8 129.0(11) . .
O29 C78 H78 115.5 . .
N8 C78 H78 115.5 . .
N8 C79 H79A 109.5 . .
N8 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N8 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C75 O28 Cd4 123.2(6) . .
C78 O29 Cd4 130.9(7) . .
C86 O30 Cd4 117.5(8) . .
C52 N5 C49 112.8(6) . .
C52 N5 C44 122.8(6) . .
C49 N5 C44 124.0(6) . .
C69 N6 C61 126.8(7) . .
C69 N6 C66 109.5(7) . .
C61 N6 C66 123.7(7) . .
N8 C80 H80A 109.5 . .
N8 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N8 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N9 C81 H81A 109.5 . .
N9 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N9 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N9 C82 H82A 109.5 . .
N9 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N9 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O32 C83 N9 127(2) . .
O32 C83 H83 116.5 . .
N9 C83 H83 116.5 . .
C75 N7 C77 122.8(9) . .
C75 N7 C76 116.9(9) . .
C77 N7 C76 120.3(9) . .
C78 N8 C79 116.8(11) . .
C78 N8 C80 124.6(11) . .
C79 N8 C80 117.9(11) . .
C83 N9 C82 130.9(12) . .
C83 N9 C81 127.3(11) . .
C82 N9 C81 101.6(11) . .
C86 N10 C84 146.1(14) . .
C86 N10 C85 113.1(14) . .
C84 N10 C85 96.0(12) . .
O30 C86 N10 123.5(16) . .
O30 C86 H86 118.2 . .
N10 C86 H86 118.2 . .
N10 C84 H84A 109.5 . .
N10 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N10 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N10 C85 H85A 109.5 . .
N10 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
N10 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.197(5) .
Cd1 O7 2.216(5) 2_657
Cd1 O2 2.310(5) .
Cd1 O6 2.335(5) .
Cd1 O1 2.356(4) .
Cd1 O5 2.434(5) .
Cd2 O13 2.236(6) .
Cd2 O4 2.243(5) .
Cd2 O8 2.246(5) 2_657
Cd2 O14 2.280(6) .
Cd2 O6 2.324(4) .
Cd2 O15 2.338(4) .
O1 C1 1.257(9) .
O2 C1 1.243(8) .
O3 C8 1.266(8) .
O4 C8 1.231(8) .
O5 C18 1.257(8) .
O6 C18 1.290(8) .
O7 C25 1.248(8) .
O7 Cd1 2.216(5) 2_647
O8 C25 1.270(8) .
O8 Cd2 2.246(5) 2_647
O9 C12 1.246(9) .
O10 C9 1.178(11) .
O11 C29 1.200(9) .
C1 C2 1.488(8) .
C2 C7 1.396(9) .
C2 C3 1.403(9) .
C3 C4 1.374(8) .
C3 H3 0.9300 .
C4 C5 1.389(10) .
C4 C8 1.487(9) 1_455
C5 C6 1.375(9) .
C5 H5 0.9300 .
C6 C7 1.377(9) .
C6 N1 1.481(8) .
C7 H7 0.9300 .
C8 C4 1.487(9) 1_655
N1 C12 1.335(9) .
N1 C9 1.384(9) .
C9 C10 1.496(12) .
C10 C11 1.512(11) .
C10 C13 1.539(12) .
C10 H10 0.9800 .
C11 C12 1.481(10) .
C11 C16 1.582(11) .
C11 H11 0.9800 .
C13 C14 1.514(14) .
C13 C17 1.541(14) .
C13 H13 0.9800 .
C14 C15 1.279(13) .
C14 H14 0.9300 .
C15 C16 1.462(12) .
C15 H15 0.9300 .
C16 C17 1.497(12) .
C16 H16 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.454(10) .
C19 C24 1.400(9) .
C19 C20 1.406(9) .
C20 C21 1.410(9) .
C20 H20 0.9300 .
C21 C22 1.386(9) .
C21 C25 1.488(9) .
C22 C23 1.368(10) .
C22 H22 0.9300 .
C23 C24 1.376(10) .
C23 N2 1.430(8) .
C24 H24 0.9300 .
C26 O12 1.216(9) .
C26 N2 1.396(10) .
C26 C27 1.513(10) .
C27 C30 1.537(12) .
C27 C28 1.549(11) .
C27 H27 0.9800 .
C28 C29 1.505(10) .
C28 C33 1.560(11) .
C28 H28 0.9800 .
C29 N2 1.408(9) .
C30 C31 1.534(13) .
C30 C34 1.540(12) .
C30 H30 0.9800 .
C31 C32 1.324(13) .
C31 H31 0.9300 .
C32 C33 1.497(12) .
C32 H32 0.9300 .
C33 C34 1.579(12) .
C33 H33 0.9800 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
O13 C35 1.238(10) .
O14 C38 1.235(10) .
O15 H15A 0.9600 .
O15 H15B 0.9600 .
C35 N3 1.279(10) .
C35 H35 0.9300 .
C36 N3 1.369(13) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N3 1.459(13) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N4 1.316(12) .
C38 H38 0.9300 .
C39 N4 1.454(12) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 N4 1.393(11) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
Cd3 O25 2.190(5) 1_455
Cd3 O19 2.222(5) .
Cd3 O16 2.318(5) .
Cd3 O23 2.325(5) .
Cd3 O22 2.329(5) .
Cd3 O17 2.430(5) .
Cd4 O18 2.204(5) 1_655
Cd4 O24 2.224(6) .
Cd4 O29 2.257(6) .
Cd4 O28 2.259(6) .
Cd4 O16 2.319(4) 1_655
Cd4 O30 2.331(10) .
O16 C41 1.257(8) .
O16 Cd4 2.319(4) 1_455
O17 C41 1.217(8) .
O18 C48 1.237(9) .
O18 Cd4 2.204(5) 1_455
O19 C48 1.235(9) .
O20 C52 1.182(9) .
O21 C49 1.204(9) .
O22 C58 1.241(9) .
O23 C58 1.262(8) .
O24 C65 1.266(9) .
O25 C65 1.236(8) .
O25 Cd3 2.190(5) 1_655
O26 C69 1.212(12) .
C41 C42 1.554(9) .
C42 C47 1.351(10) .
C42 C43 1.372(10) .
C43 C44 1.393(10) .
C43 H43 0.9300 .
C44 C45 1.382(10) .
C44 N5 1.451(9) .
C45 C46 1.390(10) .
C45 H45 0.9300 .
C46 C47 1.371(10) .
C46 C48 1.516(10) 2_556
C47 H47 0.9300 .
C48 C46 1.516(10) 2_546
C49 N5 1.408(9) .
C49 C50 1.492(10) .
C50 C51 1.523(12) .
C50 C53 1.575(12) .
C50 H50 0.9800 .
C51 C52 1.496(10) .
C51 C56 1.600(12) .
C51 H51 0.9800 .
C52 N5 1.395(10) .
C53 C57 1.497(12) .
C53 C54 1.521(12) .
C53 H53 0.9800 .
C54 C55 1.328(13) .
C54 H54 0.9300 .
C55 C56 1.470(13) .
C55 H55 0.9300 .
C56 C57 1.500(12) .
C56 H56 0.9800 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.499(9) .
C59 C64 1.368(10) .
C59 C60 1.404(9) .
C60 C61 1.375(9) .
C60 H60 0.9300 .
C61 N6 1.378(9) .
C61 C62 1.393(9) .
C62 C63 1.398(10) .
C62 H62 0.9300 .
C63 C64 1.395(9) .
C63 C65 1.517(9) .
C64 H64 0.9300 .
C66 O27 1.214(11) .
C66 N6 1.400(12) .
C66 C67 1.517(12) .
C67 C68 1.513(14) .
C67 C70 1.545(12) .
C67 H67 0.9800 .
C68 C69 1.497(13) .
C68 C73 1.565(14) .
C68 H68 0.9800 .
C69 N6 1.363(11) .
C70 C71 1.547(14) .
C70 C74 1.574(12) .
C70 H70 0.9800 .
C71 C72 1.293(15) .
C71 H71 0.9300 .
C72 C73 1.417(15) .
C72 H72 0.9300 .
C73 C74 1.537(14) .
C73 H73 0.9800 .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 O28 1.247(10) .
C75 N7 1.332(11) .
C75 H75 0.9300 .
C76 N7 1.481(13) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 N7 1.455(13) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 O29 1.193(11) .
C78 N8 1.290(12) .
C78 H78 0.9300 .
C79 N8 1.431(15) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
O30 C86 1.267(13) .
C80 N8 1.465(14) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 N9 1.601(15) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 N9 1.497(16) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 O32 1.134(17) .
C83 N9 1.344(18) .
C83 H83 0.9300 .
N10 C86 1.273(13) .
N10 C84 1.485(14) .
N10 C85 1.620(14) .
C86 H86 0.9300 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cd1 O1 C1 7.2(7) . .
O7 Cd1 O1 C1 106.8(4) 2_657 .
O2 Cd1 O1 C1 0.1(4) . .
O6 Cd1 O1 C1 -153.3(4) . .
O5 Cd1 O1 C1 -98.5(4) . .
O3 Cd1 O2 C1 -176.7(4) . .
O7 Cd1 O2 C1 -83.8(5) 2_657 .
O6 Cd1 O2 C1 48.0(5) . .
O1 Cd1 O2 C1 -0.1(4) . .
O5 Cd1 O2 C1 84.3(4) . .
O7 Cd1 O3 C8 68.9(5) 2_657 .
O2 Cd1 O3 C8 175.1(5) . .
O6 Cd1 O3 C8 -31.6(6) . .
O1 Cd1 O3 C8 169.2(5) . .
O5 Cd1 O3 C8 -87.4(5) . .
O13 Cd2 O4 C8 129.0(11) . .
O8 Cd2 O4 C8 -47.2(11) 2_657 .
O14 Cd2 O4 C8 -168.0(12) . .
O6 Cd2 O4 C8 38.3(11) . .
O15 Cd2 O4 C8 -130.5(11) . .
O3 Cd1 O5 C18 110.6(4) . .
O7 Cd1 O5 C18 -0.3(7) 2_657 .
O2 Cd1 O5 C18 -152.6(4) . .
O6 Cd1 O5 C18 1.8(4) . .
O1 Cd1 O5 C18 -96.7(4) . .
O13 Cd2 O6 C18 -25.8(6) . .
O4 Cd2 O6 C18 66.1(6) . .
O8 Cd2 O6 C18 168.3(6) 2_657 .
O14 Cd2 O6 C18 -109.8(6) . .
O15 Cd2 O6 C18 133.9(8) . .
O13 Cd2 O6 Cd1 -131.3(2) . .
O4 Cd2 O6 Cd1 -39.3(2) . .
O8 Cd2 O6 Cd1 62.86(18) 2_657 .
O14 Cd2 O6 Cd1 144.77(19) . .
O15 Cd2 O6 Cd1 28.4(9) . .
O3 Cd1 O6 C18 -87.8(4) . .
O7 Cd1 O6 C18 177.4(4) 2_657 .
O2 Cd1 O6 C18 44.0(5) . .
O1 Cd1 O6 C18 82.6(4) . .
O5 Cd1 O6 C18 -1.7(4) . .
O3 Cd1 O6 Cd2 47.9(2) . .
O7 Cd1 O6 Cd2 -47.0(2) 2_657 .
O2 Cd1 O6 Cd2 179.6(2) . .
O1 Cd1 O6 Cd2 -141.81(18) . .
O5 Cd1 O6 Cd2 133.9(2) . .
Cd1 O2 C1 O1 0.2(8) . .
Cd1 O2 C1 C2 -177.3(6) . .
Cd1 O1 C1 O2 -0.2(8) . .
Cd1 O1 C1 C2 177.3(6) . .
O2 C1 C2 C7 -10.1(10) . .
O1 C1 C2 C7 172.3(7) . .
O2 C1 C2 C3 170.9(7) . .
O1 C1 C2 C3 -6.7(10) . .
C7 C2 C3 C4 3.3(10) . .
C1 C2 C3 C4 -177.7(6) . .
C2 C3 C4 C5 -4.1(10) . .
C2 C3 C4 C8 178.6(6) . 1_455
C3 C4 C5 C6 2.9(10) . .
C8 C4 C5 C6 -179.7(6) 1_455 .
C4 C5 C6 C7 -1.0(11) . .
C4 C5 C6 N1 -174.4(6) . .
C5 C6 C7 C2 0.3(11) . .
N1 C6 C7 C2 173.7(6) . .
C3 C2 C7 C6 -1.3(10) . .
C1 C2 C7 C6 179.6(6) . .
Cd2 O4 C8 O3 -16.6(15) . .
Cd2 O4 C8 C4 165.3(7) . 1_655
Cd1 O3 C8 O4 8.8(10) . .
Cd1 O3 C8 C4 -173.1(4) . 1_655
C5 C6 N1 C12 92.3(9) . .
C7 C6 N1 C12 -81.3(9) . .
C5 C6 N1 C9 -87.2(9) . .
C7 C6 N1 C9 99.2(8) . .
C12 N1 C9 O10 178.8(9) . .
C6 N1 C9 O10 -1.7(12) . .
C12 N1 C9 C10 0.6(9) . .
C6 N1 C9 C10 -179.9(6) . .
O10 C9 C10 C11 -179.7(9) . .
N1 C9 C10 C11 -1.6(9) . .
O10 C9 C10 C13 -65.3(12) . .
N1 C9 C10 C13 112.9(8) . .
C9 C10 C11 C12 1.9(9) . .
C13 C10 C11 C12 -122.1(7) . .
C9 C10 C11 C16 124.3(7) . .
C13 C10 C11 C16 0.3(8) . .
C9 N1 C12 O9 -175.5(8) . .
C6 N1 C12 O9 5.0(13) . .
C9 N1 C12 C11 0.7(9) . .
C6 N1 C12 C11 -178.8(6) . .
C10 C11 C12 O9 174.3(9) . .
C16 C11 C12 O9 62.0(12) . .
C10 C11 C12 N1 -1.7(9) . .
C16 C11 C12 N1 -114.0(8) . .
C9 C10 C13 C14 -51.4(10) . .
C11 C10 C13 C14 64.8(9) . .
C9 C10 C13 C17 -153.7(7) . .
C11 C10 C13 C17 -37.4(8) . .
C10 C13 C14 C15 -70.6(10) . .
C17 C13 C14 C15 32.1(10) . .
C13 C14 C15 C16 -0.2(11) . .
C14 C15 C16 C17 -33.4(10) . .
C14 C15 C16 C11 70.1(10) . .
C12 C11 C16 C15 44.6(10) . .
C10 C11 C16 C15 -68.6(8) . .
C12 C11 C16 C17 151.4(7) . .
C10 C11 C16 C17 38.2(8) . .
C15 C16 C17 C13 49.4(8) . .
C11 C16 C17 C13 -59.6(8) . .
C14 C13 C17 C16 -47.1(8) . .
C10 C13 C17 C16 60.8(8) . .
Cd1 O5 C18 O6 -3.0(6) . .
Cd1 O5 C18 C19 173.7(6) . .
Cd2 O6 C18 O5 -104.7(7) . .
Cd1 O6 C18 O5 3.2(7) . .
Cd2 O6 C18 C19 78.5(8) . .
Cd1 O6 C18 C19 -173.6(6) . .
O5 C18 C19 C24 14.6(11) . .
O6 C18 C19 C24 -168.6(6) . .
O5 C18 C19 C20 -164.2(7) . .
O6 C18 C19 C20 12.6(10) . .
C24 C19 C20 C21 -2.4(10) . .
C18 C19 C20 C21 176.5(6) . .
C19 C20 C21 C22 2.5(10) . .
C19 C20 C21 C25 -176.0(6) . .
C20 C21 C22 C23 -0.3(10) . .
C25 C21 C22 C23 178.1(6) . .
C21 C22 C23 C24 -2.0(11) . .
C21 C22 C23 N2 174.6(6) . .
C22 C23 C24 C19 2.1(11) . .
N2 C23 C24 C19 -174.5(6) . .
C20 C19 C24 C23 0.1(11) . .
C18 C19 C24 C23 -178.7(7) . .
Cd1 O7 C25 O8 13.1(11) 2_647 .
Cd1 O7 C25 C21 -165.6(5) 2_647 .
Cd2 O8 C25 O7 31.3(11) 2_647 .
Cd2 O8 C25 C21 -150.0(5) 2_647 .
C22 C21 C25 O7 166.4(7) . .
C20 C21 C25 O7 -15.2(10) . .
C22 C21 C25 O8 -12.4(10) . .
C20 C21 C25 O8 166.0(6) . .
O12 C26 C27 C30 -63.3(12) . .
N2 C26 C27 C30 116.5(8) . .
O12 C26 C27 C28 -177.7(9) . .
N2 C26 C27 C28 2.1(9) . .
C26 C27 C28 C29 -5.3(8) . .
C30 C27 C28 C29 -125.6(6) . .
C26 C27 C28 C33 114.2(7) . .
C30 C27 C28 C33 -6.1(7) . .
C27 C28 C29 O11 -172.0(8) . .
C33 C28 C29 O11 77.3(10) . .
C27 C28 C29 N2 6.7(8) . .
C33 C28 C29 N2 -104.1(7) . .
C26 C27 C30 C31 -45.3(9) . .
C28 C27 C30 C31 69.4(8) . .
C26 C27 C30 C34 -147.1(7) . .
C28 C27 C30 C34 -32.4(8) . .
C27 C30 C31 C32 -68.2(9) . .
C34 C30 C31 C32 35.4(10) . .
C30 C31 C32 C33 -1.2(10) . .
C31 C32 C33 C28 70.0(9) . .
C31 C32 C33 C34 -32.7(9) . .
C29 C28 C33 C32 50.2(9) . .
C27 C28 C33 C32 -62.5(8) . .
C29 C28 C33 C34 153.9(7) . .
C27 C28 C33 C34 41.2(7) . .
C31 C30 C34 C33 -50.5(8) . .
C27 C30 C34 C33 56.5(8) . .
C32 C33 C34 C30 51.2(8) . .
C28 C33 C34 C30 -60.2(8) . .
O4 Cd2 O13 C35 -179.0(7) . .
O8 Cd2 O13 C35 -13.9(12) 2_657 .
O14 Cd2 O13 C35 9.3(7) . .
O6 Cd2 O13 C35 -87.0(7) . .
O15 Cd2 O13 C35 97.3(7) . .
O13 Cd2 O14 C38 162.5(9) . .
O4 Cd2 O14 C38 98.8(15) . .
O8 Cd2 O14 C38 -23.3(8) 2_657 .
O6 Cd2 O14 C38 -107.6(8) . .
O15 Cd2 O14 C38 61.6(8) . .
Cd2 O13 C35 N3 160.1(6) . .
Cd2 O14 C38 N4 96.8(11) . .
O12 C26 N2 C29 -177.9(8) . .
C27 C26 N2 C29 2.3(9) . .
O12 C26 N2 C23 11.9(13) . .
C27 C26 N2 C23 -167.9(7) . .
O11 C29 N2 C26 172.9(8) . .
C28 C29 N2 C26 -5.8(9) . .
O11 C29 N2 C23 -16.5(11) . .
C28 C29 N2 C23 164.7(6) . .
C22 C23 N2 C26 -62.7(10) . .
C24 C23 N2 C26 114.0(8) . .
C22 C23 N2 C29 127.9(7) . .
C24 C23 N2 C29 -55.5(10) . .
O13 C35 N3 C36 1.8(15) . .
O13 C35 N3 C37 178.4(9) . .
O25 Cd3 O16 C41 87.4(4) 1_455 .
O19 Cd3 O16 C41 -177.8(4) . .
O23 Cd3 O16 C41 -42.9(5) . .
O22 Cd3 O16 C41 -83.2(4) . .
O17 Cd3 O16 C41 1.2(4) . .
O25 Cd3 O16 Cd4 -45.5(2) 1_455 1_455
O19 Cd3 O16 Cd4 49.2(2) . 1_455
O23 Cd3 O16 Cd4 -175.8(2) . 1_455
O22 Cd3 O16 Cd4 143.9(2) . 1_455
O17 Cd3 O16 Cd4 -131.7(3) . 1_455
O25 Cd3 O17 C41 -109.4(5) 1_455 .
O19 Cd3 O17 C41 0.7(7) . .
O16 Cd3 O17 C41 -1.3(4) . .
O23 Cd3 O17 C41 153.8(4) . .
O22 Cd3 O17 C41 98.1(5) . .
O25 Cd3 O19 C48 97.3(8) 1_455 .
O16 Cd3 O19 C48 -12.6(8) . .
O23 Cd3 O19 C48 -165.9(7) . .
O22 Cd3 O19 C48 -110.7(8) . .
O17 Cd3 O19 C48 -14.3(11) . .
O25 Cd3 O22 C58 -12.0(8) 1_455 .
O19 Cd3 O22 C58 -113.3(5) . .
O16 Cd3 O22 C58 149.2(5) . .
O23 Cd3 O22 C58 -2.7(4) . .
O17 Cd3 O22 C58 94.9(5) . .
O25 Cd3 O23 C58 178.3(4) 1_455 .
O19 Cd3 O23 C58 84.0(5) . .
O16 Cd3 O23 C58 -48.0(6) . .
O22 Cd3 O23 C58 2.7(4) . .
O17 Cd3 O23 C58 -82.9(4) . .
O18 Cd4 O24 C65 56.6(10) 1_655 .
O29 Cd4 O24 C65 151(2) . .
O28 Cd4 O24 C65 -123.9(10) . .
O16 Cd4 O24 C65 -33.2(10) 1_655 .
O30 Cd4 O24 C65 151.1(10) . .
Cd3 O17 C41 O16 2.3(7) . .
Cd3 O17 C41 C42 -174.8(6) . .
Cd3 O16 C41 O17 -2.4(8) . .
Cd4 O16 C41 O17 105.6(8) 1_455 .
Cd3 O16 C41 C42 174.8(5) . .
Cd4 O16 C41 C42 -77.2(8) 1_455 .
O17 C41 C42 C47 164.6(7) . .
O16 C41 C42 C47 -12.7(10) . .
O17 C41 C42 C43 -14.5(11) . .
O16 C41 C42 C43 168.1(7) . .
C47 C42 C43 C44 -0.3(11) . .
C41 C42 C43 C44 178.9(7) . .
C42 C43 C44 C45 -3.1(12) . .
C42 C43 C44 N5 175.5(7) . .
C43 C44 C45 C46 3.5(12) . .
N5 C44 C45 C46 -175.1(7) . .
C44 C45 C46 C47 -0.6(11) . .
C44 C45 C46 C48 179.2(7) . 2_556
C43 C42 C47 C46 3.2(12) . .
C41 C42 C47 C46 -175.9(7) . .
C45 C46 C47 C42 -2.8(12) . .
C48 C46 C47 C42 177.4(7) 2_556 .
Cd3 O19 C48 O18 -10.5(14) . .
Cd3 O19 C48 C46 170.4(5) . 2_546
Cd4 O18 C48 O19 -17.5(14) 1_455 .
Cd4 O18 C48 C46 161.6(5) 1_455 2_546
O14 C38 N4 C40 170.3(9) . .
O14 C38 N4 C39 -4.8(14) . .
O21 C49 C50 C51 172.2(9) . .
N5 C49 C50 C51 -8.4(9) . .
O21 C49 C50 C53 -75.4(11) . .
N5 C49 C50 C53 104.1(7) . .
C49 C50 C51 C52 7.0(9) . .
C53 C50 C51 C52 -112.5(7) . .
C49 C50 C51 C56 123.4(7) . .
C53 C50 C51 C56 3.9(8) . .
C50 C51 C52 O20 175.5(9) . .
C56 C51 C52 O20 66.1(12) . .
C50 C51 C52 N5 -3.2(9) . .
C56 C51 C52 N5 -112.6(8) . .
C49 C50 C53 C57 -154.0(7) . .
C51 C50 C53 C57 -39.7(8) . .
C49 C50 C53 C54 -52.2(9) . .
C51 C50 C53 C54 62.1(8) . .
C57 C53 C54 C55 33.5(9) . .
C50 C53 C54 C55 -69.2(9) . .
C53 C54 C55 C56 -0.4(10) . .
C54 C55 C56 C57 -33.2(9) . .
C54 C55 C56 C51 71.8(9) . .
C52 C51 C56 C55 38.9(10) . .
C50 C51 C56 C55 -72.6(8) . .
C52 C51 C56 C57 144.7(8) . .
C50 C51 C56 C57 33.1(8) . .
C54 C53 C57 C56 -49.8(8) . .
C50 C53 C57 C56 60.1(8) . .
C55 C56 C57 C53 51.9(9) . .
C51 C56 C57 C53 -57.8(8) . .
Cd3 O22 C58 O23 4.9(8) . .
Cd3 O22 C58 C59 -176.6(6) . .
Cd3 O23 C58 O22 -4.9(8) . .
Cd3 O23 C58 C59 176.6(6) . .
O22 C58 C59 C64 10.8(11) . .
O23 C58 C59 C64 -170.6(7) . .
O22 C58 C59 C60 -171.3(7) . .
O23 C58 C59 C60 7.2(11) . .
C64 C59 C60 C61 -2.3(11) . .
C58 C59 C60 C61 179.9(7) . .
C59 C60 C61 N6 -175.8(7) . .
C59 C60 C61 C62 5.2(11) . .
C60 C61 C62 C63 -4.2(11) . .
N6 C61 C62 C63 176.9(6) . .
C61 C62 C63 C64 0.2(11) . .
C61 C62 C63 C65 179.7(6) . .
C60 C59 C64 C63 -1.7(11) . .
C58 C59 C64 C63 176.2(7) . .
C62 C63 C64 C59 2.7(11) . .
C65 C63 C64 C59 -176.7(7) . .
Cd3 O25 C65 O24 -8.6(11) 1_655 .
Cd3 O25 C65 C63 169.4(5) 1_655 .
Cd4 O24 C65 O25 13.1(16) . .
Cd4 O24 C65 C63 -164.9(7) . .
C64 C63 C65 O25 -177.3(7) . .
C62 C63 C65 O25 3.3(10) . .
C64 C63 C65 O24 1.0(11) . .
C62 C63 C65 O24 -178.4(7) . .
O27 C66 C67 C68 -174.6(11) . .
N6 C66 C67 C68 0.5(10) . .
O27 C66 C67 C70 -62.1(14) . .
N6 C66 C67 C70 112.9(9) . .
C66 C67 C68 C69 -1.0(10) . .
C70 C67 C68 C69 -120.3(9) . .
C66 C67 C68 C73 119.8(8) . .
C70 C67 C68 C73 0.6(10) . .
C67 C68 C69 O26 -177.0(12) . .
C73 C68 C69 O26 69.6(15) . .
C67 C68 C69 N6 1.4(12) . .
C73 C68 C69 N6 -112.1(10) . .
C68 C67 C70 C71 61.2(9) . .
C66 C67 C70 C71 -51.4(11) . .
C68 C67 C70 C74 -37.5(9) . .
C66 C67 C70 C74 -150.0(8) . .
C67 C70 C71 C72 -66.2(11) . .
C74 C70 C71 C72 33.7(10) . .
C70 C71 C72 C73 -1.6(12) . .
C71 C72 C73 C74 -32.7(11) . .
C71 C72 C73 C68 69.4(12) . .
C69 C68 C73 C72 46.1(12) . .
C67 C68 C73 C72 -67.5(11) . .
C69 C68 C73 C74 151.2(8) . .
C67 C68 C73 C74 37.6(9) . .
C72 C73 C74 C70 50.4(9) . .
C68 C73 C74 C70 -59.3(8) . .
C67 C70 C74 C73 60.2(8) . .
C71 C70 C74 C73 -47.9(8) . .
N7 C75 O28 Cd4 -172.9(7) . .
O18 Cd4 O28 C75 5.2(18) 1_655 .
O24 Cd4 O28 C75 -172.0(7) . .
O29 Cd4 O28 C75 2.1(7) . .
O16 Cd4 O28 C75 94.6(7) 1_655 .
O30 Cd4 O28 C75 -88.1(7) . .
N8 C78 O29 Cd4 -104.2(13) . .
O18 Cd4 O29 C78 29.9(10) 1_655 .
O24 Cd4 O29 C78 -65(3) . .
O28 Cd4 O29 C78 -150.6(10) . .
O16 Cd4 O29 C78 119.0(10) 1_655 .
O30 Cd4 O29 C78 -65.3(10) . .
O18 Cd4 O30 C86 -139.4(11) 1_655 .
O24 Cd4 O30 C86 123.9(11) . .
O29 Cd4 O30 C86 -56.1(11) . .
O28 Cd4 O30 C86 30.9(11) . .
O16 Cd4 O30 C86 64(4) 1_655 .
O20 C52 N5 C49 179.0(8) . .
C51 C52 N5 C49 -2.2(9) . .
O20 C52 N5 C44 -8.2(12) . .
C51 C52 N5 C44 170.6(7) . .
O21 C49 N5 C52 -173.7(8) . .
C50 C49 N5 C52 6.8(9) . .
O21 C49 N5 C44 13.6(12) . .
C50 C49 N5 C44 -165.9(7) . .
C45 C44 N5 C52 61.8(10) . .
C43 C44 N5 C52 -116.8(9) . .
C45 C44 N5 C49 -126.1(8) . .
C43 C44 N5 C49 55.2(10) . .
O26 C69 N6 C61 -3.2(16) . .
C68 C69 N6 C61 178.4(7) . .
O26 C69 N6 C66 177.3(11) . .
C68 C69 N6 C66 -1.1(11) . .
C60 C61 N6 C69 -83.0(10) . .
C62 C61 N6 C69 96.0(10) . .
C60 C61 N6 C66 96.4(9) . .
C62 C61 N6 C66 -84.6(9) . .
O27 C66 N6 C69 175.9(10) . .
C67 C66 N6 C69 0.4(10) . .
O27 C66 N6 C61 -3.6(14) . .
C67 C66 N6 C61 -179.1(7) . .
O28 C75 N7 C77 -179.7(10) . .
O28 C75 N7 C76 2.8(14) . .
O29 C78 N8 C79 -3.8(19) . .
O29 C78 N8 C80 -173.4(12) . .
O32 C83 N9 C82 -179.9(12) . .
O32 C83 N9 C81 5(2) . .
Cd4 O30 C86 N10 -118.7(11) . .
C84 N10 C86 O30 24(3) . .
C85 N10 C86 O30 170.6(9) . .
