#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:42:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057150.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_7057150
loop_
_publ_author_name
'Barsukova, Marina O.'
'Sapchenko, Sergey A.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Potapov, Andrei S.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Exploring the multifunctionality in metal--organic framework materials:
 how do the stilbenedicarboxylate and imidazolyl ligands tune the
 characteristics of coordination polymers?
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6408
_journal_paper_doi               10.1039/C8NJ00494C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C59 H63 Cd2 N9 O9'
_chemical_formula_weight         1266.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8758(2)
_cell_length_b                   24.0175(7)
_cell_length_c                   28.4657(9)
_cell_measurement_reflns_used    10330
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      3.57
_cell_volume                     6068.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.427
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87646
_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            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.796
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11071
_refine_ls_number_restraints     645
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+71.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1932
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9566
_reflns_number_total             11071
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8nj00494c2.cif
_cod_data_source_block           cdim6
_cod_depositor_comments
'Adding full bibliography for 7057145--7057150.cif.'
_cod_database_code               7057150
_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.
;
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.75660(12) 0.51129(4) 0.79340(3) 0.0231(2) Uani 1 1 d . U
Cd2 Cd -0.25264(13) 0.01186(4) 0.45854(3) 0.0246(2) Uani 1 1 d . U
C101 C 0.5852(16) 0.4186(6) 0.7631(5) 0.029(3) Uani 1 1 d . U
C102 C 0.4852(16) 0.3805(6) 0.7347(5) 0.029(3) Uani 1 1 d . U
C103 C 0.4343(17) 0.3304(6) 0.7537(5) 0.034(3) Uani 1 1 d . U
H103 H 0.4591 0.3216 0.7853 0.041 Uiso 1 1 calc R U
C104 C 0.3485(19) 0.2929(7) 0.7279(5) 0.038(4) Uani 1 1 d . U
H104 H 0.3145 0.2590 0.7415 0.045 Uiso 1 1 calc R U
C105 C 0.3133(17) 0.3066(6) 0.6807(5) 0.031(3) Uani 1 1 d . U
C106 C 0.3690(18) 0.3559(6) 0.6608(5) 0.033(3) Uani 1 1 d . U
H106 H 0.3529 0.3641 0.6285 0.040 Uiso 1 1 calc R U
C107 C 0.4488(17) 0.3928(6) 0.6896(4) 0.029(3) Uani 1 1 d . U
H107 H 0.4787 0.4277 0.6770 0.035 Uiso 1 1 calc R U
C108 C 0.2269(16) 0.2656(6) 0.6529(4) 0.030(3) Uani 1 1 d . U
H108 H 0.1979 0.2321 0.6682 0.036 Uiso 1 1 calc R U
C109 C 0.1870(16) 0.2716(6) 0.6088(5) 0.028(3) Uani 1 1 d . U
H109 H 0.2165 0.3048 0.5931 0.034 Uiso 1 1 calc R U
C110 C 0.0981(16) 0.2298(6) 0.5816(5) 0.027(3) Uani 1 1 d . U
C111 C 0.0484(17) 0.1801(6) 0.6019(5) 0.029(3) Uani 1 1 d . U
H111 H 0.0652 0.1728 0.6342 0.034 Uiso 1 1 calc R U
C112 C -0.0258(18) 0.1420(6) 0.5740(5) 0.031(3) Uani 1 1 d . U
H112 H -0.0538 0.1072 0.5872 0.037 Uiso 1 1 calc R U
C113 C -0.0612(17) 0.1526(6) 0.5270(5) 0.027(3) Uani 1 1 d . U
C114 C -0.0197(17) 0.2027(6) 0.5085(5) 0.032(3) Uani 1 1 d . U
H114 H -0.0468 0.2115 0.4771 0.038 Uiso 1 1 calc R U
C115 C 0.0628(18) 0.2418(6) 0.5353(5) 0.036(3) Uani 1 1 d . U
H115 H 0.0938 0.2760 0.5216 0.044 Uiso 1 1 calc R U
C116 C -0.1361(17) 0.1086(6) 0.4983(4) 0.028(3) Uani 1 1 d . U
O101 O 0.6196(13) 0.4067(5) 0.8031(4) 0.042(3) Uani 1 1 d . U
O102 O 0.6257(14) 0.4629(5) 0.7437(3) 0.046(3) Uani 1 1 d . U
O103 O -0.1675(13) 0.0628(4) 0.5177(3) 0.036(2) Uani 1 1 d . U
O104 O -0.1612(14) 0.1176(5) 0.4574(3) 0.041(3) Uani 1 1 d . U
C201 C 0.9103(15) 0.6018(6) 0.7575(5) 0.029(3) Uani 1 1 d . U
C202 C 0.9966(15) 0.6444(6) 0.7297(5) 0.026(3) Uani 1 1 d . U
C203 C 1.0296(15) 0.6317(6) 0.6823(5) 0.025(3) Uani 1 1 d . U
H203 H 0.9930 0.5984 0.6684 0.030 Uiso 1 1 calc R U
C204 C 1.1151(15) 0.6683(5) 0.6568(5) 0.025(3) Uani 1 1 d . U
H204 H 1.1385 0.6594 0.6251 0.030 Uiso 1 1 calc R U
C205 C 1.1691(15) 0.7180(6) 0.6756(5) 0.025(2) Uani 1 1 d . U
C206 C 1.1352(17) 0.7299(6) 0.7217(5) 0.032(3) Uani 1 1 d . U
H206 H 1.1689 0.7639 0.7352 0.038 Uiso 1 1 calc R U
C207 C 1.0520(18) 0.6927(6) 0.7489(5) 0.036(3) Uani 1 1 d . U
H207 H 1.0334 0.7009 0.7810 0.043 Uiso 1 1 calc R U
C208 C 1.2585(18) 0.7572(5) 0.6483(4) 0.026(2) Uani 1 1 d . U
H208 H 1.2892 0.7905 0.6636 0.032 Uiso 1 1 calc R U
C209 C 1.3022(14) 0.7503(5) 0.6029(5) 0.024(3) Uani 1 1 d . U
H209 H 1.2696 0.7172 0.5877 0.029 Uiso 1 1 calc R U
C210 C 1.3930(14) 0.7881(5) 0.5754(4) 0.021(2) Uani 1 1 d . U
C211 C 1.4345(17) 0.7731(6) 0.5289(5) 0.031(3) Uani 1 1 d . U
H211 H 1.4046 0.7380 0.5167 0.038 Uiso 1 1 calc R U
C212 C 1.5171(16) 0.8087(6) 0.5014(4) 0.027(3) Uani 1 1 d . U
H212 H 1.5409 0.7981 0.4701 0.033 Uiso 1 1 calc R U
C213 C 1.5660(15) 0.8590(5) 0.5178(4) 0.020(2) Uani 1 1 d . U
C214 C 1.5272(14) 0.8749(5) 0.5633(4) 0.019(2) Uani 1 1 d . U
H214 H 1.5585 0.9101 0.5749 0.022 Uiso 1 1 calc R U
C215 C 1.4431(15) 0.8397(5) 0.5922(4) 0.020(2) Uani 1 1 d . U
H215 H 1.4196 0.8508 0.6234 0.024 Uiso 1 1 calc R U
C216 C 1.6536(15) 0.8986(6) 0.4873(4) 0.024(3) Uani 1 1 d . U
O201 O 0.8962(14) 0.6096(5) 0.8015(4) 0.048(3) Uani 1 1 d . U
O202 O 0.8587(12) 0.5611(4) 0.7361(3) 0.034(2) Uani 1 1 d . U
O203 O 1.7092(11) 0.9411(4) 0.5072(3) 0.032(3) Uani 1 1 d . U
O204 O 1.6637(14) 0.8894(5) 0.4445(3) 0.046(3) Uani 1 1 d . U
C301 C 0.9260(17) 0.4187(6) 0.8515(6) 0.036(3) Uani 1 1 d . U
H301 H 0.8548 0.3918 0.8412 0.043 Uiso 1 1 calc R U
C302 C 1.0517(15) 0.4954(6) 0.8580(5) 0.028(3) Uani 1 1 d . U
H302 H 1.0868 0.5323 0.8529 0.033 Uiso 1 1 calc R U
C303 C 1.1119(16) 0.4580(6) 0.8902(5) 0.030(3) Uani 1 1 d . U
H303 H 1.1919 0.4647 0.9117 0.036 Uiso 1 1 calc R U
C304 C 1.0658(18) 0.3557(6) 0.9055(5) 0.035(3) Uani 1 1 d . U
H30A H 0.9703 0.3376 0.9149 0.042 Uiso 1 1 calc R U
H30B H 1.1270 0.3613 0.9342 0.042 Uiso 1 1 calc R U
C305 C 1.1494(17) 0.3180(6) 0.8724(5) 0.032(3) Uani 1 1 d . U
H30C H 1.0881 0.3126 0.8437 0.038 Uiso 1 1 calc R U
H30D H 1.2448 0.3362 0.8630 0.038 Uiso 1 1 calc R U
C306 C 1.1843(17) 0.2621(6) 0.8933(5) 0.031(3) Uani 1 1 d . U
H30E H 1.0887 0.2442 0.9030 0.037 Uiso 1 1 calc R U
H30F H 1.2457 0.2677 0.9220 0.037 Uiso 1 1 calc R U
C307 C 1.267(2) 0.2234(5) 0.8608(5) 0.036(3) Uani 1 1 d . U
H30G H 1.3625 0.2413 0.8508 0.044 Uiso 1 1 calc R U
H30H H 1.2053 0.2169 0.8324 0.044 Uiso 1 1 calc R U
C308 C 1.3032(18) 0.1676(6) 0.8836(5) 0.038(4) Uani 1 1 d . U
H30I H 1.3710 0.1736 0.9107 0.045 Uiso 1 1 calc R U
H30J H 1.2090 0.1506 0.8954 0.045 Uiso 1 1 calc R U
C309 C 1.377(2) 0.1288(7) 0.8495(6) 0.043(4) Uani 1 1 d . U
H30K H 1.4681 0.1466 0.8362 0.052 Uiso 1 1 calc R U
H30L H 1.3068 0.1205 0.8234 0.052 Uiso 1 1 calc R U
C310 C 1.5426(18) 0.0676(6) 0.9017(5) 0.037(3) Uani 1 1 d . U
H310 H 1.6187 0.0948 0.9069 0.044 Uiso 1 1 calc R U
C311 C 1.331(2) 0.0251(7) 0.8761(5) 0.043(3) Uani 1 1 d . U
H311 H 1.2372 0.0173 0.8614 0.052 Uiso 1 1 calc R U
C312 C 1.4149(17) -0.0088(7) 0.9044(5) 0.039(3) Uani 1 1 d . U
H312 H 1.3889 -0.0460 0.9122 0.047 Uiso 1 1 calc R U
N31 N 0.9344(13) 0.4710(5) 0.8350(4) 0.030(2) Uani 1 1 d . U
N32 N 1.0326(12) 0.4094(5) 0.8849(4) 0.026(2) Uani 1 1 d . U
N33 N 1.4196(16) 0.0758(5) 0.8740(4) 0.038(3) Uani 1 1 d . U
N34 N 1.5433(14) 0.0184(5) 0.9202(4) 0.035(3) Uani 1 1 d . U
C401 C 0.6039(15) 0.5985(6) 0.8601(5) 0.027(3) Uani 1 1 d . U
H401 H 0.6740 0.6254 0.8491 0.032 Uiso 1 1 calc R U
C402 C 0.4821(15) 0.5221(6) 0.8698(4) 0.029(3) Uani 1 1 d . U
H402 H 0.4523 0.4844 0.8665 0.035 Uiso 1 1 calc R U
C403 C 0.4136(17) 0.5593(6) 0.8977(5) 0.035(3) Uani 1 1 d . U
H403 H 0.3289 0.5534 0.9175 0.042 Uiso 1 1 calc R U
C404 C 0.457(2) 0.6642(7) 0.9084(6) 0.039(3) Uani 1 1 d . U
H40A H 0.5501 0.6837 0.9182 0.047 Uiso 1 1 calc R U
H40B H 0.3898 0.6612 0.9360 0.047 Uiso 1 1 calc R U
C405 C 0.3786(19) 0.6974(6) 0.8697(5) 0.037(3) Uani 1 1 d . U
H40C H 0.4489 0.7021 0.8429 0.044 Uiso 1 1 calc R U
H40D H 0.2902 0.6762 0.8583 0.044 Uiso 1 1 calc R U
C406 C 0.327(2) 0.7543(7) 0.8863(6) 0.048(4) Uani 1 1 d . U
H40E H 0.4156 0.7755 0.8977 0.057 Uiso 1 1 calc R U
H40F H 0.2569 0.7496 0.9131 0.057 Uiso 1 1 calc R U
C407 C 0.249(2) 0.7877(5) 0.8476(5) 0.038(3) Uani 1 1 d . U
H40G H 0.3226 0.7959 0.8225 0.045 Uiso 1 1 calc R U
H40H H 0.1680 0.7645 0.8336 0.045 Uiso 1 1 calc R U
C408 C 0.1812(18) 0.8414(7) 0.8645(5) 0.037(3) Uani 1 1 d . U
H40I H 0.2621 0.8654 0.8772 0.045 Uiso 1 1 calc R U
H40J H 0.1095 0.8335 0.8902 0.045 Uiso 1 1 calc R U
C409 C 0.099(2) 0.8725(7) 0.8254(5) 0.041(4) Uani 1 1 d . U
H40K H 0.1736 0.8873 0.8027 0.049 Uiso 1 1 calc R U
H40L H 0.0321 0.8464 0.8084 0.049 Uiso 1 1 calc R U
C410 C -0.042(2) 0.9280(6) 0.8892(5) 0.041(4) Uani 1 1 d . U
H410 H -0.0164 0.9048 0.9150 0.049 Uiso 1 1 calc R U
C411 C -0.055(2) 0.9580(8) 0.8174(6) 0.051(5) Uani 1 1 d . U
H411 H -0.0445 0.9624 0.7844 0.062 Uiso 1 1 calc R U
C412 C -0.1381(18) 0.9908(7) 0.8480(5) 0.042(4) Uani 1 1 d . U
H412 H -0.1955 1.0225 0.8393 0.050 Uiso 1 1 calc R U
N41 N 0.6005(12) 0.5459(5) 0.8469(4) 0.026(2) Uani 1 1 d . U
N42 N 0.4944(13) 0.6085(5) 0.8912(4) 0.031(2) Uani 1 1 d . U
N43 N 0.0092(14) 0.9188(5) 0.8447(4) 0.033(3) Uani 1 1 d . U
N44 N -0.1252(13) 0.9702(5) 0.8928(4) 0.030(2) Uani 1 1 d . U
O1 O -0.5136(15) 0.0351(7) 0.4900(4) 0.063(3) Uani 1 1 d . U
C1 C -0.603(2) -0.0104(11) 0.4866(6) 0.060(4) Uani 1 1 d . U
H1 H -0.5734 -0.0390 0.4655 0.072 Uiso 1 1 calc R U
N1 N -0.7276(17) -0.0176(8) 0.5105(5) 0.065(3) Uani 1 1 d . U
C2 C -0.814(3) -0.0699(11) 0.5047(8) 0.081(5) Uani 1 1 d . U
H2A H -0.9033 -0.0689 0.5248 0.121 Uiso 1 1 calc R U
H2B H -0.8445 -0.0739 0.4719 0.121 Uiso 1 1 calc R U
H2C H -0.7503 -0.1016 0.5137 0.121 Uiso 1 1 calc R U
C3 C -0.784(2) 0.0186(11) 0.5430(7) 0.074(5) Uani 1 1 d . U
H3A H -0.8784 0.0037 0.5558 0.112 Uiso 1 1 calc R U
H3B H -0.7111 0.0235 0.5685 0.112 Uiso 1 1 calc R U
H3C H -0.8039 0.0547 0.5281 0.112 Uiso 1 1 calc R U
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
_geom_angle_publ_flag
O102 Cd1 O202 91.6(4) . . yes
O102 Cd1 N31 120.0(5) . . yes
O102 Cd1 N41 108.3(5) . . yes
O202 Cd1 N41 123.9(4) . . yes
N31 Cd1 O202 109.9(4) . . yes
N31 Cd1 N41 104.1(4) . . yes
O103 Cd2 O203 90.0(3) . 1_345 yes
O103 Cd2 N34 105.2(5) . 2_654 yes
O103 Cd2 O1 85.5(4) . . yes
O203 Cd2 N34 100.4(4) 1_345 2_654 yes
O203 Cd2 O1 79.0(4) 1_345 . yes
N34 Cd2 O1 169.2(5) 2_654 . yes
N44 Cd2 O103 134.8(4) 2_464 . yes
N44 Cd2 O203 127.2(4) 2_464 1_345 yes
N44 Cd2 N34 93.2(4) 2_464 2_654 yes
N44 Cd2 O1 78.9(4) 2_464 . yes
O101 C101 C102 120.5(13) . . ?
O101 C101 O102 122.8(13) . . ?
O102 C101 C102 116.7(12) . . ?
C103 C102 C101 120.5(12) . . ?
C107 C102 C101 121.0(13) . . ?
C107 C102 C103 118.5(13) . . ?
C102 C103 H103 118.9 . . ?
C104 C103 C102 122.2(13) . . ?
C104 C103 H103 118.9 . . ?
C103 C104 H104 121.0 . . ?
C103 C104 C105 118.0(13) . . ?
C105 C104 H104 121.0 . . ?
C104 C105 C108 117.8(13) . . ?
C106 C105 C104 120.1(13) . . ?
C106 C105 C108 121.9(12) . . ?
C105 C106 H106 120.8 . . ?
C107 C106 C105 118.4(13) . . ?
C107 C106 H106 120.8 . . ?
C102 C107 C106 122.5(13) . . ?
C102 C107 H107 118.7 . . ?
C106 C107 H107 118.7 . . ?
C105 C108 H108 117.3 . . ?
C109 C108 C105 125.3(13) . . ?
C109 C108 H108 117.3 . . ?
C108 C109 H109 117.9 . . ?
C108 C109 C110 124.3(13) . . ?
C110 C109 H109 117.9 . . ?
C111 C110 C109 121.9(12) . . ?
C115 C110 C109 118.2(13) . . ?
C115 C110 C111 119.9(13) . . ?
C110 C111 H111 120.6 . . ?
C112 C111 C110 118.7(13) . . ?
C112 C111 H111 120.6 . . ?
C111 C112 H112 118.8 . . ?
C111 C112 C113 122.5(13) . . ?
C113 C112 H112 118.8 . . ?
C112 C113 C116 119.7(12) . . ?
C114 C113 C112 118.1(13) . . ?
C114 C113 C116 122.2(12) . . ?
C113 C114 H114 119.4 . . ?
C113 C114 C115 121.1(13) . . ?
C115 C114 H114 119.4 . . ?
C110 C115 C114 119.5(14) . . ?
C110 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
O103 C116 C113 118.3(12) . . ?
O104 C116 C113 118.9(13) . . ?
O104 C116 O103 122.7(13) . . ?
C101 O102 Cd1 108.8(8) . . ?
C116 O103 Cd2 102.9(8) . . ?
O201 C201 C202 118.0(13) . . ?
O202 C201 C202 117.7(12) . . ?
O202 C201 O201 124.3(13) . . ?
C203 C202 C201 117.5(12) . . ?
C207 C202 C201 123.2(13) . . ?
C207 C202 C203 119.2(13) . . ?
C202 C203 H203 120.5 . . ?
C204 C203 C202 118.9(13) . . ?
C204 C203 H203 120.5 . . ?
C203 C204 H204 118.8 . . ?
C203 C204 C205 122.4(13) . . ?
C205 C204 H204 118.8 . . ?
C204 C205 C208 122.4(12) . . ?
C206 C205 C204 118.0(13) . . ?
C206 C205 C208 119.6(12) . . ?
C205 C206 H206 119.6 . . ?
C205 C206 C207 120.8(13) . . ?
C207 C206 H206 119.6 . . ?
C202 C207 C206 120.7(14) . . ?
C202 C207 H207 119.7 . . ?
C206 C207 H207 119.7 . . ?
C205 C208 H208 117.1 . . ?
C209 C208 C205 125.8(12) . . ?
C209 C208 H208 117.1 . . ?
C208 C209 H209 116.6 . . ?
C208 C209 C210 126.8(12) . . ?
C210 C209 H209 116.6 . . ?
C211 C210 C209 119.4(12) . . ?
C215 C210 C209 123.2(12) . . ?
C215 C210 C211 117.4(12) . . ?
C210 C211 H211 119.6 . . ?
C212 C211 C210 120.9(12) . . ?
C212 C211 H211 119.6 . . ?
C211 C212 H212 119.2 . . ?
C213 C212 C211 121.6(12) . . ?
C213 C212 H212 119.2 . . ?
C212 C213 C214 118.8(12) . . ?
C212 C213 C216 121.7(11) . . ?
C214 C213 C216 119.4(11) . . ?
C213 C214 H214 119.5 . . ?
C213 C214 C215 120.9(12) . . ?
C215 C214 H214 119.5 . . ?
C210 C215 H215 119.8 . . ?
C214 C215 C210 120.3(11) . . ?
C214 C215 H215 119.8 . . ?
O203 C216 C213 116.9(11) . . ?
O204 C216 C213 119.4(12) . . ?
O204 C216 O203 123.6(12) . . ?
C201 O202 Cd1 102.4(9) . . ?
C216 O203 Cd2 113.4(8) . 1_765 ?
N31 C301 H301 124.5 . . ?
N31 C301 N32 111.1(13) . . ?
N32 C301 H301 124.5 . . ?
C303 C302 H302 125.3 . . ?
N31 C302 H302 125.3 . . ?
N31 C302 C303 109.3(12) . . ?
C302 C303 H303 126.9 . . ?
N32 C303 C302 106.3(12) . . ?
N32 C303 H303 126.9 . . ?
H30A C304 H30B 107.8 . . ?
C305 C304 H30A 109.1 . . ?
C305 C304 H30B 109.1 . . ?
N32 C304 H30A 109.1 . . ?
N32 C304 H30B 109.1 . . ?
N32 C304 C305 112.6(12) . . ?
C304 C305 H30C 109.0 . . ?
C304 C305 H30D 109.0 . . ?
H30C C305 H30D 107.8 . . ?
C306 C305 C304 113.1(12) . . ?
C306 C305 H30C 109.0 . . ?
C306 C305 H30D 109.0 . . ?
C305 C306 H30E 108.7 . . ?
C305 C306 H30F 108.7 . . ?
C305 C306 C307 114.2(12) . . ?
H30E C306 H30F 107.6 . . ?
C307 C306 H30E 108.7 . . ?
C307 C306 H30F 108.7 . . ?
C306 C307 H30G 109.1 . . ?
C306 C307 H30H 109.1 . . ?
C306 C307 C308 112.6(12) . . ?
H30G C307 H30H 107.8 . . ?
C308 C307 H30G 109.1 . . ?
C308 C307 H30H 109.1 . . ?
C307 C308 H30I 109.4 . . ?
C307 C308 H30J 109.4 . . ?
H30I C308 H30J 108.0 . . ?
C309 C308 C307 111.3(13) . . ?
C309 C308 H30I 109.4 . . ?
C309 C308 H30J 109.4 . . ?
C308 C309 H30K 109.7 . . ?
C308 C309 H30L 109.7 . . ?
C308 C309 N33 109.7(13) . . ?
H30K C309 H30L 108.2 . . ?
N33 C309 H30K 109.7 . . ?
N33 C309 H30L 109.7 . . ?
N33 C310 H310 124.1 . . ?
N34 C310 H310 124.1 . . ?
N34 C310 N33 111.9(15) . . ?
C312 C311 H311 128.4 . . ?
C312 C311 N33 103.3(14) . . ?
N33 C311 H311 128.4 . . ?
C311 C312 H312 124.5 . . ?
C311 C312 N34 111.0(15) . . ?
N34 C312 H312 124.5 . . ?
C301 N31 Cd1 124.1(10) . . ?
C301 N31 C302 106.2(12) . . ?
C302 N31 Cd1 128.1(9) . . ?
C301 N32 C303 107.1(12) . . ?
C301 N32 C304 124.9(12) . . ?
C303 N32 C304 127.5(12) . . ?
C310 N33 C309 126.5(14) . . ?
C310 N33 C311 106.7(13) . . ?
C311 N33 C309 126.5(13) . . ?
C310 N34 Cd2 119.4(11) . 2_655 ?
C310 N34 C312 107.1(14) . . ?
C312 N34 Cd2 132.5(11) . 2_655 ?
N41 C401 H401 124.9 . . ?
N41 C401 N42 110.2(13) . . ?
N42 C401 H401 124.9 . . ?
C403 C402 H402 124.6 . . ?
C403 C402 N41 110.8(14) . . ?
N41 C402 H402 124.6 . . ?
C402 C403 H403 127.7 . . ?
C402 C403 N42 104.6(13) . . ?
N42 C403 H403 127.7 . . ?
H40A C404 H40B 108.2 . . ?
C405 C404 H40A 109.7 . . ?
C405 C404 H40B 109.7 . . ?
N42 C404 H40A 109.7 . . ?
N42 C404 H40B 109.7 . . ?
N42 C404 C405 109.9(13) . . ?
C404 C405 H40C 109.1 . . ?
C404 C405 H40D 109.1 . . ?
H40C C405 H40D 107.8 . . ?
C406 C405 C404 112.5(13) . . ?
C406 C405 H40C 109.1 . . ?
C406 C405 H40D 109.1 . . ?
C405 C406 H40E 109.1 . . ?
C405 C406 H40F 109.1 . . ?
C405 C406 C407 112.5(13) . . ?
H40E C406 H40F 107.8 . . ?
C407 C406 H40E 109.1 . . ?
C407 C406 H40F 109.1 . . ?
C406 C407 H40G 108.9 . . ?
C406 C407 H40H 108.9 . . ?
H40G C407 H40H 107.7 . . ?
C408 C407 C406 113.6(12) . . ?
C408 C407 H40G 108.9 . . ?
C408 C407 H40H 108.9 . . ?
C407 C408 H40I 109.2 . . ?
C407 C408 H40J 109.2 . . ?
C407 C408 C409 112.2(12) . . ?
H40I C408 H40J 107.9 . . ?
C409 C408 H40I 109.2 . . ?
C409 C408 H40J 109.2 . . ?
C408 C409 H40K 109.5 . . ?
C408 C409 H40L 109.5 . . ?
H40K C409 H40L 108.1 . . ?
N43 C409 C408 110.8(12) . . ?
N43 C409 H40K 109.5 . . ?
N43 C409 H40L 109.5 . . ?
N43 C410 H410 123.2 . . ?
N44 C410 H410 123.2 . . ?
N44 C410 N43 113.7(13) . . ?
C412 C411 H411 127.6 . . ?
N43 C411 H411 127.6 . . ?
N43 C411 C412 104.9(14) . . ?
C411 C412 H412 125.2 . . ?
N44 C412 C411 109.6(14) . . ?
N44 C412 H412 125.2 . . ?
C401 N41 Cd1 122.7(9) . . ?
C401 N41 C402 106.4(12) . . ?
C402 N41 Cd1 130.7(10) . . ?
C401 N42 C403 108.0(12) . . ?
C401 N42 C404 123.4(13) . . ?
C403 N42 C404 127.9(13) . . ?
C410 N43 C409 130.4(13) . . ?
C411 N43 C409 122.6(13) . . ?
C411 N43 C410 106.5(13) . . ?
C410 N44 Cd2 121.1(10) . 2_465 ?
C410 N44 C412 105.2(13) . . ?
C412 N44 Cd2 132.6(10) . 2_465 ?
C1 O1 Cd2 109.3(11) . . ?
O1 C1 H1 117.9 . . ?
N1 C1 O1 124(2) . . ?
N1 C1 H1 117.9 . . ?
C1 N1 C2 119(2) . . ?
C1 N1 C3 125(2) . . ?
C3 N1 C2 115.1(17) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O102 2.169(10) . yes
Cd1 O202 2.217(10) . yes
Cd1 N31 2.199(12) . yes
Cd1 N41 2.220(11) . yes
Cd2 O103 2.215(10) . yes
Cd2 O203 2.218(8) 1_345 yes
Cd2 N34 2.274(12) 2_654 yes
Cd2 N44 2.205(11) 2_464 yes
Cd2 O1 2.546(13) . yes
C101 C102 1.509(18) . ?
C101 O101 1.214(16) . ?
C101 O102 1.250(17) . ?
C102 C103 1.394(19) . ?
C102 C107 1.358(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.39(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.418(19) . ?
C105 C106 1.403(19) . ?
C105 C108 1.479(19) . ?
C106 H106 0.9500 . ?
C106 C107 1.399(19) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.313(18) . ?
C109 H109 0.9500 . ?
C109 C110 1.492(18) . ?
C110 C111 1.397(19) . ?
C110 C115 1.387(19) . ?
C111 H111 0.9500 . ?
C111 C112 1.380(19) . ?
C112 H112 0.9500 . ?
C112 C113 1.396(18) . ?
C113 C114 1.365(19) . ?
C113 C116 1.493(18) . ?
C114 H114 0.9500 . ?
C114 C115 1.414(19) . ?
C115 H115 0.9500 . ?
C116 O103 1.261(17) . ?
C116 O104 1.205(16) . ?
C201 C202 1.503(19) . ?
C201 O201 1.273(17) . ?
C201 O202 1.241(17) . ?
C202 C203 1.413(19) . ?
C202 C207 1.37(2) . ?
C203 H203 0.9500 . ?
C203 C204 1.370(19) . ?
C204 H204 0.9500 . ?
C204 C205 1.395(19) . ?
C205 C206 1.377(19) . ?
C205 C208 1.455(18) . ?
C206 H206 0.9500 . ?
C206 C207 1.39(2) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C208 C209 1.359(17) . ?
C209 H209 0.9500 . ?
C209 C210 1.445(18) . ?
C210 C211 1.420(18) . ?
C210 C215 1.401(17) . ?
C211 H211 0.9500 . ?
C211 C212 1.371(19) . ?
C212 H212 0.9500 . ?
C212 C213 1.368(18) . ?
C213 C214 1.394(16) . ?
C213 C216 1.504(18) . ?
C214 H214 0.9500 . ?
C214 C215 1.394(18) . ?
C215 H215 0.9500 . ?
C216 O203 1.268(16) . ?
C216 O204 1.242(15) . ?
O203 Cd2 2.218(8) 1_765 ?
C301 H301 0.9500 . ?
C301 N31 1.341(19) . ?
C301 N32 1.360(19) . ?
C302 H302 0.9500 . ?
C302 C303 1.392(19) . ?
C302 N31 1.363(17) . ?
C303 H303 0.9500 . ?
C303 N32 1.371(18) . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C304 C305 1.50(2) . ?
C304 N32 1.445(18) . ?
C305 H30C 0.9900 . ?
C305 H30D 0.9900 . ?
C305 C306 1.501(19) . ?
C306 H30E 0.9900 . ?
C306 H30F 0.9900 . ?
C306 C307 1.505(19) . ?
C307 H30G 0.9900 . ?
C307 H30H 0.9900 . ?
C307 C308 1.521(19) . ?
C308 H30I 0.9900 . ?
C308 H30J 0.9900 . ?
C308 C309 1.50(2) . ?
C309 H30K 0.9900 . ?
C309 H30L 0.9900 . ?
C309 N33 1.499(19) . ?
C310 H310 0.9500 . ?
C310 N33 1.36(2) . ?
C310 N34 1.29(2) . ?
C311 H311 0.9500 . ?
C311 C312 1.37(2) . ?
C311 N33 1.45(2) . ?
C312 H312 0.9500 . ?
C312 N34 1.39(2) . ?
N34 Cd2 2.274(12) 2_655 ?
C401 H401 0.9500 . ?
C401 N41 1.318(18) . ?
C401 N42 1.337(18) . ?
C402 H402 0.9500 . ?
C402 C403 1.34(2) . ?
C402 N41 1.363(17) . ?
C403 H403 0.9500 . ?
C403 N42 1.39(2) . ?
C404 H40A 0.9900 . ?
C404 H40B 0.9900 . ?
C404 C405 1.53(2) . ?
C404 N42 1.462(19) . ?
C405 H40C 0.9900 . ?
C405 H40D 0.9900 . ?
C405 C406 1.52(2) . ?
C406 H40E 0.9900 . ?
C406 H40F 0.9900 . ?
C406 C407 1.53(2) . ?
C407 H40G 0.9900 . ?
C407 H40H 0.9900 . ?
C407 C408 1.50(2) . ?
C408 H40I 0.9900 . ?
C408 H40J 0.9900 . ?
C408 C409 1.52(2) . ?
C409 H40K 0.9900 . ?
C409 H40L 0.9900 . ?
C409 N43 1.476(19) . ?
C410 H410 0.9500 . ?
C410 N43 1.361(19) . ?
C410 N44 1.260(19) . ?
C411 H411 0.9500 . ?
C411 C412 1.39(2) . ?
C411 N43 1.35(2) . ?
C412 H412 0.9500 . ?
C412 N44 1.372(18) . ?
N44 Cd2 2.205(11) 2_465 ?
O1 C1 1.35(3) . ?
C1 H1 0.9500 . ?
C1 N1 1.31(2) . ?
N1 C2 1.48(3) . ?
N1 C3 1.37(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
