#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508636
loop_
_publ_author_name
'Wang, Ruihu'
'Yuan, Daqiang'
'Jiang, Feilong'
'Han, Lei'
'Gong, Yaqiong'
'Hong, Maochun'
_publ_section_title
;
 Anion Effect on the Structural Conformation of Tetranuclear Cadmium(II)
 Complexes
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1351
_journal_paper_doi               10.1021/cg0505970
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C74 H98 Cd4 N12 O31'
_chemical_formula_weight         2101.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9727(4)
_cell_length_b                   19.1255(2)
_cell_length_c                   21.2366(3)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.36
_cell_volume                     8517.4(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27656
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7413
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         15066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0608
_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)+(0.0596P)²+42.8299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                10498
_reflns_number_total             15066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505970sup6.cif
_cod_data_source_block           6
_cod_original_cell_volume        8517.5(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4508636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.81358(2) 0.87454(3) 0.17659(3) 0.03339(15) Uani 1 1 d .
Cd2 Cd 0.82667(3) 0.69840(3) -0.07277(3) 0.03671(16) Uani 1 1 d .
Cd3 Cd 1.15667(3) 0.73479(3) -0.08094(3) 0.03900(16) Uani 1 1 d .
Cd4 Cd 1.14764(3) 0.74512(3) 0.19228(3) 0.03759(16) Uani 1 1 d .
N1 N 0.8812(3) 0.8505(4) 0.0889(3) 0.0402(16) Uani 1 1 d .
N2 N 0.9851(3) 0.8076(5) 0.0553(4) 0.056(2) Uani 1 1 d .
N3 N 0.9322(4) 0.8987(4) -0.0044(4) 0.054(2) Uani 1 1 d .
N4 N 0.8898(3) 0.7795(4) -0.0065(3) 0.0401(16) Uani 1 1 d .
N11 N 0.7491(3) 0.9044(3) 0.2688(3) 0.0327(14) Uani 1 1 d .
N12 N 0.7468(3) 0.9729(4) 0.3662(3) 0.0460(18) Uani 1 1 d .
N13 N 0.6505(3) 0.9608(4) 0.3015(3) 0.0443(18) Uani 1 1 d .
N14 N 0.6914(3) 0.8606(3) 0.3605(3) 0.0335(15) Uani 1 1 d .
N21 N 0.7655(3) 0.6384(3) -0.1585(3) 0.0334(14) Uani 1 1 d .
N22 N 0.7731(3) 0.5612(4) -0.2512(3) 0.0396(16) Uani 1 1 d .
N23 N 0.6800(3) 0.5549(3) -0.1843(4) 0.0423(17) Uani 1 1 d .
N24 N 0.6958(3) 0.6572(3) -0.2517(3) 0.0324(14) Uani 1 1 d .
OW1 O 0.7854(3) 0.9795(3) 0.1321(3) 0.0524(15) Uani 1 1 d .
OW2 O 0.8330(3) 0.5985(5) -0.0139(4) 0.089(3) Uani 1 1 d .
OW3 O 1.1190(4) 0.6631(5) -0.0057(3) 0.083(3) Uani 1 1 d .
OW4 O 1.1110(3) 0.8122(4) 0.1100(3) 0.0564(17) Uani 1 1 d .
OW5 O 1.1867(3) 0.6557(4) 0.2568(4) 0.068(2) Uani 1 1 d .
O31 O 0.7590(3) 0.7736(3) 0.1657(3) 0.0455(14) Uani 1 1 d .
O32 O 0.7069(3) 0.8447(3) 0.1034(3) 0.0536(16) Uani 1 1 d .
O41 O 0.7253(3) 0.7065(3) -0.0138(3) 0.0480(15) Uani 1 1 d .
O42 O 0.7544(2) 0.7898(3) -0.0773(3) 0.0426(14) Uani 1 1 d .
O51 O 0.9223(2) 0.6524(3) -0.1111(3) 0.0439(14) Uani 1 1 d .
O52 O 0.8852(2) 0.7437(3) -0.1622(3) 0.0377(13) Uani 1 1 d .
O61 O 1.0537(3) 0.7595(4) -0.1143(3) 0.067(2) Uani 1 1 d .
O62 O 1.1300(3) 0.8093(4) -0.1632(4) 0.072(2) Uani 1 1 d .
O71 O 1.1844(2) 0.8125(3) 0.0007(3) 0.0461(15) Uani 1 1 d .
O72 O 1.2595(3) 0.7573(3) -0.0488(3) 0.0481(15) Uani 1 1 d .
O81 O 1.1858(3) 0.6621(4) 0.1043(3) 0.0529(16) Uani 1 1 d .
O82 O 1.2471(3) 0.7397(3) 0.1506(3) 0.0531(16) Uani 1 1 d .
O91 O 1.0442(3) 0.6788(4) 0.2029(3) 0.068(2) Uani 1 1 d .
O92 O 1.0719(4) 0.7603(4) 0.2671(4) 0.082(3) Uani 1 1 d .
O101 O 0.9017(3) 0.9186(3) 0.2296(3) 0.0418(13) Uani 1 1 d .
O102 O 0.8778(3) 0.8108(3) 0.2543(3) 0.0443(14) Uani 1 1 d .
C1 C 0.9443(4) 0.8242(5) 0.1094(4) 0.048(2) Uani 1 1 d .
H1A H 0.9388 0.7825 0.1347 0.058 Uiso 1 1 calc R
H1B H 0.9653 0.8592 0.1354 0.058 Uiso 1 1 calc R
C2 C 0.9931(4) 0.8715(6) 0.0183(5) 0.061(3) Uani 1 1 d .
H2A H 1.0141 0.9067 0.0442 0.073 Uiso 1 1 calc R
H2B H 1.0202 0.8618 -0.0173 0.073 Uiso 1 1 calc R
C3 C 0.9528(4) 0.7557(5) 0.0165(5) 0.054(2) Uani 1 1 d .
H3A H 0.9475 0.7132 0.0408 0.064 Uiso 1 1 calc R
H3B H 0.9792 0.7447 -0.0193 0.064 Uiso 1 1 calc R
C4 C 0.8925(4) 0.9143(5) 0.0496(4) 0.052(2) Uani 1 1 d .
H4A H 0.8519 0.9328 0.0350 0.062 Uiso 1 1 calc R
H4B H 0.9132 0.9499 0.0753 0.062 Uiso 1 1 calc R
C5 C 0.8503(3) 0.7962(5) 0.0477(4) 0.0390(19) Uani 1 1 d .
H5A H 0.8433 0.7541 0.0721 0.047 Uiso 1 1 calc R
H5B H 0.8092 0.8132 0.0330 0.047 Uiso 1 1 calc R
C6 C 0.9006(4) 0.8449(5) -0.0431(4) 0.047(2) Uani 1 1 d .
H6A H 0.9267 0.8344 -0.0792 0.057 Uiso 1 1 calc R
H6B H 0.8600 0.8627 -0.0586 0.057 Uiso 1 1 calc R
C11 C 0.7849(4) 0.9519(4) 0.3116(4) 0.042(2) Uani 1 1 d .
H11A H 0.8234 0.9286 0.3263 0.050 Uiso 1 1 calc R
H11B H 0.7975 0.9933 0.2885 0.050 Uiso 1 1 calc R
C12 C 0.6897(4) 0.9410(5) 0.2489(4) 0.041(2) Uani 1 1 d .
H12A H 0.7008 0.9826 0.2254 0.049 Uiso 1 1 calc R
H12B H 0.6652 0.9107 0.2211 0.049 Uiso 1 1 calc R
C13 C 0.7302(4) 0.8415(4) 0.3050(4) 0.0335(17) Uani 1 1 d .
H13A H 0.7681 0.8167 0.3190 0.040 Uiso 1 1 calc R
H13B H 0.7057 0.8105 0.2778 0.040 Uiso 1 1 calc R
C14 C 0.7298(4) 0.9096(5) 0.4000(4) 0.045(2) Uani 1 1 d .
H14A H 0.7057 0.9222 0.4370 0.054 Uiso 1 1 calc R
H14B H 0.7685 0.8862 0.4141 0.054 Uiso 1 1 calc R
C15 C 0.6337(4) 0.8982(4) 0.3356(4) 0.041(2) Uani 1 1 d .
H15A H 0.6098 0.8672 0.3079 0.050 Uiso 1 1 calc R
H15B H 0.6065 0.9106 0.3704 0.050 Uiso 1 1 calc R
C16 C 0.6891(4) 1.0075(5) 0.3416(5) 0.055(3) Uani 1 1 d .
H16A H 0.7013 1.0483 0.3174 0.067 Uiso 1 1 calc R
H16B H 0.6636 1.0234 0.3766 0.067 Uiso 1 1 calc R
C21 C 0.8082(4) 0.5968(4) -0.2000(4) 0.041(2) Uani 1 1 d .
H21A H 0.8397 0.6278 -0.2181 0.049 Uiso 1 1 calc R
H21B H 0.8306 0.5623 -0.1747 0.049 Uiso 1 1 calc R
C22 C 0.7161(4) 0.5902(4) -0.1339(4) 0.0384(19) Uani 1 1 d .
H22A H 0.7365 0.5552 -0.1074 0.046 Uiso 1 1 calc R
H22B H 0.6868 0.6164 -0.1080 0.046 Uiso 1 1 calc R
C23 C 0.7326(3) 0.6903(4) -0.1997(3) 0.0311(16) Uani 1 1 d .
H23A H 0.7039 0.7181 -0.1744 0.037 Uiso 1 1 calc R
H23B H 0.7641 0.7216 -0.2173 0.037 Uiso 1 1 calc R
C24 C 0.6490(4) 0.6079(4) -0.2234(4) 0.042(2) Uani 1 1 d .
H24A H 0.6193 0.6341 -0.1980 0.051 Uiso 1 1 calc R
H24B H 0.6249 0.5851 -0.2568 0.051 Uiso 1 1 calc R
C25 C 0.7243(4) 0.5154(4) -0.2233(4) 0.044(2) Uani 1 1 d .
H25A H 0.7007 0.4919 -0.2567 0.053 Uiso 1 1 calc R
H25B H 0.7452 0.4798 -0.1977 0.053 Uiso 1 1 calc R
C26 C 0.7411(4) 0.6147(4) -0.2897(4) 0.0379(19) Uani 1 1 d .
H26A H 0.7180 0.5922 -0.3240 0.046 Uiso 1 1 calc R
H26B H 0.7729 0.6453 -0.3078 0.046 Uiso 1 1 calc R
C31 C 0.7131(3) 0.7874(4) 0.1281(4) 0.0336(18) Uani 1 1 d .
C32 C 0.6646(3) 0.7298(4) 0.1173(4) 0.0304(17) Uani 1 1 d .
C33 C 0.6195(3) 0.7304(4) 0.0680(3) 0.0315(17) Uani 1 1 d .
C34 C 0.5746(4) 0.6776(4) 0.0655(4) 0.0377(19) Uani 1 1 d .
H34A H 0.5444 0.6781 0.0331 0.045 Uiso 1 1 calc R
C35 C 0.5727(4) 0.6242(5) 0.1093(4) 0.047(2) Uani 1 1 d .
H35A H 0.5418 0.5896 0.1062 0.056 Uiso 1 1 calc R
C36 C 0.6179(4) 0.6231(4) 0.1580(4) 0.044(2) Uani 1 1 d .
H36A H 0.6178 0.5876 0.1880 0.052 Uiso 1 1 calc R
C37 C 0.6629(4) 0.6760(4) 0.1608(4) 0.041(2) Uani 1 1 d .
H37A H 0.6931 0.6753 0.1932 0.049 Uiso 1 1 calc R
C41 C 0.7138(3) 0.7633(4) -0.0411(3) 0.0329(18) Uani 1 1 d .
C42 C 0.6530(3) 0.8017(4) -0.0303(4) 0.0324(17) Uani 1 1 d .
C43 C 0.6113(3) 0.7868(4) 0.0193(3) 0.0312(17) Uani 1 1 d .
C44 C 0.5543(3) 0.8248(5) 0.0219(4) 0.040(2) Uani 1 1 d .
H44A H 0.5263 0.8157 0.0544 0.048 Uiso 1 1 calc R
C45 C 0.5383(4) 0.8748(5) -0.0219(4) 0.047(2) Uani 1 1 d .
H45A H 0.5002 0.8993 -0.0187 0.057 Uiso 1 1 calc R
C46 C 0.5791(4) 0.8885(5) -0.0702(4) 0.050(2) Uani 1 1 d .
H46A H 0.5687 0.9221 -0.1003 0.060 Uiso 1 1 calc R
C47 C 0.6357(4) 0.8522(4) -0.0742(4) 0.0400(19) Uani 1 1 d .
H47A H 0.6630 0.8618 -0.1071 0.048 Uiso 1 1 calc R
C51 C 0.9235(3) 0.6940(4) -0.1579(4) 0.0336(18) Uani 1 1 d .
C52 C 0.9677(3) 0.6768(4) -0.2103(4) 0.0326(18) Uani 1 1 d .
C53 C 0.9938(3) 0.7276(4) -0.2493(4) 0.0321(17) Uani 1 1 d .
C54 C 1.0306(4) 0.7061(5) -0.2989(4) 0.043(2) Uani 1 1 d .
H54A H 1.0490 0.7396 -0.3247 0.051 Uiso 1 1 calc R
C55 C 1.0407(4) 0.6372(5) -0.3111(4) 0.045(2) Uani 1 1 d .
H55A H 1.0654 0.6244 -0.3452 0.054 Uiso 1 1 calc R
C56 C 1.0151(4) 0.5862(5) -0.2737(4) 0.044(2) Uani 1 1 d .
H56A H 1.0218 0.5390 -0.2820 0.053 Uiso 1 1 calc R
C57 C 0.9790(3) 0.6073(4) -0.2233(4) 0.0385(19) Uani 1 1 d .
H57A H 0.9617 0.5734 -0.1971 0.046 Uiso 1 1 calc R
C61 C 1.0718(4) 0.8004(4) -0.1546(4) 0.0387(19) Uani 1 1 d .
C62 C 1.0236(4) 0.8397(4) -0.1936(4) 0.0379(19) Uani 1 1 d .
C63 C 0.9854(3) 0.8045(4) -0.2372(4) 0.0366(19) Uani 1 1 d .
C64 C 0.9416(4) 0.8433(5) -0.2726(5) 0.053(2) Uani 1 1 d .
H64A H 0.9159 0.8210 -0.3023 0.063 Uiso 1 1 calc R
C65 C 0.9361(5) 0.9142(6) -0.2640(6) 0.068(3) Uani 1 1 d .
H65A H 0.9065 0.9395 -0.2879 0.082 Uiso 1 1 calc R
C66 C 0.9739(5) 0.9481(5) -0.2203(6) 0.068(3) Uani 1 1 d .
H66A H 0.9691 0.9959 -0.2138 0.082 Uiso 1 1 calc R
C67 C 1.0180(5) 0.9120(5) -0.1869(5) 0.059(3) Uani 1 1 d .
H67A H 1.0450 0.9356 -0.1590 0.070 Uiso 1 1 calc R
C71 C 1.2424(4) 0.7979(4) -0.0066(4) 0.0375(19) Uani 1 1 d .
C72 C 1.2915(4) 0.8307(4) 0.0353(4) 0.0362(18) Uani 1 1 d .
C73 C 1.3397(3) 0.7907(4) 0.0635(4) 0.0373(19) Uani 1 1 d .
C74 C 1.3856(4) 0.8252(5) 0.0995(4) 0.051(2) Uani 1 1 d .
H74A H 1.4183 0.7998 0.1186 0.061 Uiso 1 1 calc R
C75 C 1.3833(5) 0.8969(6) 0.1073(5) 0.063(3) Uani 1 1 d .
H75A H 1.4147 0.9194 0.1311 0.075 Uiso 1 1 calc R
C76 C 1.3353(5) 0.9345(5) 0.0802(5) 0.061(3) Uani 1 1 d .
H76A H 1.3339 0.9828 0.0855 0.074 Uiso 1 1 calc R
C77 C 1.2888(5) 0.9017(5) 0.0449(5) 0.054(2) Uani 1 1 d .
H77A H 1.2554 0.9275 0.0275 0.065 Uiso 1 1 calc R
C81 C 1.2389(4) 0.6914(5) 0.1119(4) 0.0395(19) Uani 1 1 d .
C82 C 1.2957(4) 0.6677(5) 0.0752(4) 0.0381(19) Uani 1 1 d .
C83 C 1.3439(4) 0.7138(5) 0.0558(4) 0.041(2) Uani 1 1 d .
C84 C 1.3963(4) 0.6866(5) 0.0262(4) 0.049(2) Uani 1 1 d .
H84A H 1.4288 0.7166 0.0139 0.059 Uiso 1 1 calc R
C85 C 1.4022(4) 0.6161(6) 0.0143(5) 0.061(3) Uani 1 1 d .
H85A H 1.4382 0.5991 -0.0057 0.073 Uiso 1 1 calc R
C86 C 1.3544(5) 0.5706(5) 0.0321(5) 0.059(3) Uani 1 1 d .
H86A H 1.3575 0.5230 0.0238 0.070 Uiso 1 1 calc R
C87 C 1.3021(4) 0.5974(5) 0.0627(4) 0.047(2) Uani 1 1 d .
H87A H 1.2700 0.5670 0.0752 0.056 Uiso 1 1 calc R
C91 C 1.0370(4) 0.7108(5) 0.2535(4) 0.045(2) Uani 1 1 d .
C92 C 0.9847(3) 0.6900(4) 0.2966(4) 0.0378(19) Uani 1 1 d .
C93 C 0.9575(3) 0.7369(4) 0.3389(4) 0.0354(18) Uani 1 1 d .
C94 C 0.9090(4) 0.7115(5) 0.3765(4) 0.044(2) Uani 1 1 d .
H94A H 0.8887 0.7424 0.4034 0.052 Uiso 1 1 calc R
C95 C 0.8899(4) 0.6436(5) 0.3756(4) 0.049(2) Uani 1 1 d .
H95A H 0.8582 0.6288 0.4028 0.059 Uiso 1 1 calc R
C96 C 0.9168(4) 0.5966(5) 0.3352(5) 0.057(3) Uani 1 1 d .
H96A H 0.9040 0.5500 0.3347 0.069 Uiso 1 1 calc R
C97 C 0.9640(4) 0.6204(5) 0.2947(5) 0.049(2) Uani 1 1 d .
H97A H 0.9819 0.5896 0.2661 0.059 Uiso 1 1 calc R
C101 C 0.9100(3) 0.8652(4) 0.2629(4) 0.0322(17) Uani 1 1 d .
C102 C 0.9584(3) 0.8693(4) 0.3158(3) 0.0310(17) Uani 1 1 d .
C103 C 0.9805(3) 0.8100(4) 0.3488(3) 0.0322(17) Uani 1 1 d .
C104 C 1.0257(4) 0.8205(4) 0.3961(4) 0.0388(19) Uani 1 1 d .
H10A H 1.0418 0.7818 0.4177 0.047 Uiso 1 1 calc R
C105 C 1.0477(4) 0.8856(5) 0.4123(4) 0.040(2) Uani 1 1 d .
H10B H 1.0777 0.8910 0.4446 0.048 Uiso 1 1 calc R
C106 C 1.0246(4) 0.9426(5) 0.3801(4) 0.041(2) Uani 1 1 d .
H10C H 1.0391 0.9872 0.3905 0.049 Uiso 1 1 calc R
C107 C 0.98054(11) 0.93410(12) 0.33288(12) 0.0383(19) Uani 1 1 d .
H10D H 0.9651 0.9733 0.3117 0.046 Uiso 1 1 calc R
OW6 O 0.77904(11) 1.09690(12) 0.20149(12) 0.070(2) Uani 1 1 d R
OW7 O 0.67992(11) 1.17392(12) 0.26366(12) 0.0668(19) Uani 1 1 d R
OW8 O 1.01415(11) 0.58949(12) -0.04014(12) 0.0589(17) Uani 1 1 d R
OW9 O 1.30140(11) 0.63579(12) 0.31762(12) 0.068(2) Uani 1 1 d R
OW10 O 1.12420(11) 0.53374(12) 0.28231(12) 0.069(2) Uani 1 1 d R
OW11 O 0.71894(11) 0.56930(12) 0.03304(12) 0.0653(19) Uani 1 1 d R
OW12 O 0.92438(11) 0.64405(12) 0.14667(12) 0.104(3) Uani 1 1 d R
OW13 O 0.66530(11) 0.97050(12) 0.06840(12) 0.124(4) Uani 1 1 d R
OW14 O 0.94899(11) 0.54624(12) 0.06171(12) 0.178(7) Uani 1 1 d R
OW15 O 1.06702(11) 0.55354(12) 0.15701(12) 0.153(12) Uani 0.50 1 d PR
OW16 O 0.87381(11) 0.46981(12) -0.09860(12) 0.24(2) Uani 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O31 Cd1 OW1 125.5(2) . .
O31 Cd1 O101 139.8(2) . .
OW1 Cd1 O101 94.6(2) . .
O31 Cd1 N1 93.5(2) . .
OW1 Cd1 N1 90.0(2) . .
O101 Cd1 N1 88.3(2) . .
O31 Cd1 O102 85.21(19) . .
OW1 Cd1 O102 148.4(2) . .
O101 Cd1 O102 54.74(19) . .
N1 Cd1 O102 95.9(2) . .
O31 Cd1 N11 89.8(2) . .
OW1 Cd1 N11 89.1(2) . .
O101 Cd1 N11 88.4(2) . .
N1 Cd1 N11 176.5(2) . .
O102 Cd1 N11 83.2(2) . .
O31 Cd1 C101 112.6(2) . .
OW1 Cd1 C101 121.4(2) . .
O101 Cd1 C101 27.4(2) . .
N1 Cd1 C101 93.9(2) . .
O102 Cd1 C101 27.4(2) . .
N11 Cd1 C101 83.7(2) . .
OW2 Cd2 O42 133.4(2) . .
OW2 Cd2 O51 80.4(2) . .
O42 Cd2 O51 146.21(19) . .
OW2 Cd2 O52 134.2(2) . .
O42 Cd2 O52 92.04(17) . .
O51 Cd2 O52 54.56(18) . .
OW2 Cd2 N4 100.8(3) . .
O42 Cd2 N4 83.9(2) . .
O51 Cd2 N4 88.8(2) . .
O52 Cd2 N4 87.1(2) . .
OW2 Cd2 O41 79.6(2) . .
O42 Cd2 O41 53.88(18) . .
O51 Cd2 O41 159.8(2) . .
O52 Cd2 O41 144.53(18) . .
N4 Cd2 O41 97.4(2) . .
OW2 Cd2 N21 92.3(3) . .
O42 Cd2 N21 89.2(2) . .
O51 Cd2 N21 90.5(2) . .
O52 Cd2 N21 81.60(19) . .
N4 Cd2 N21 166.6(2) . .
O41 Cd2 N21 87.8(2) . .
OW2 Cd2 C51 107.3(3) . .
O42 Cd2 C51 119.1(2) . .
O51 Cd2 C51 27.7(2) . .
O52 Cd2 C51 27.1(2) . .
N4 Cd2 C51 89.9(2) . .
O41 Cd2 C51 168.9(2) . .
N21 Cd2 C51 83.3(2) . .
OW3 Cd3 O72 103.9(3) . .
OW3 Cd3 O61 90.4(3) . .
O72 Cd3 O61 157.4(2) . .
OW3 Cd3 O62 145.5(3) . .
O72 Cd3 O62 108.9(2) . .
O61 Cd3 O62 55.2(2) . .
OW3 Cd3 N14 91.0(3) . 4_675
O72 Cd3 N14 90.4(2) . 4_675
O61 Cd3 N14 107.1(3) . 4_675
O62 Cd3 N14 98.8(3) . 4_675
OW3 Cd3 O71 87.0(2) . .
O72 Cd3 O71 55.96(19) . .
O61 Cd3 O71 108.5(2) . .
O62 Cd3 O71 102.8(3) . .
N14 Cd3 O71 144.4(2) 4_675 .
OW3 Cd3 C71 95.5(2) . .
O72 Cd3 C71 27.8(2) . .
O61 Cd3 C71 135.1(3) . .
O62 Cd3 C71 108.8(3) . .
N14 Cd3 C71 117.2(2) 4_675 .
O71 Cd3 C71 28.2(2) . .
OW3 Cd3 C61 117.6(3) . .
O72 Cd3 C61 134.7(2) . .
O61 Cd3 C61 27.3(2) . .
O62 Cd3 C61 27.9(2) . .
N14 Cd3 C61 105.5(2) 4_675 .
O71 Cd3 C61 106.9(2) . .
C71 Cd3 C61 125.0(2) . .
O82 Cd4 O92 157.8(3) . .
O82 Cd4 OW4 91.6(2) . .
O92 Cd4 OW4 103.3(3) . .
O82 Cd4 OW5 83.0(2) . .
O92 Cd4 OW5 85.8(3) . .
OW4 Cd4 OW5 165.8(3) . .
O82 Cd4 N24 81.3(2) . 4_676
O92 Cd4 N24 81.3(2) . 4_676
OW4 Cd4 N24 94.4(2) . 4_676
OW5 Cd4 N24 97.8(2) . 4_676
O82 Cd4 O91 143.5(2) . .
O92 Cd4 O91 52.7(2) . .
OW4 Cd4 O91 94.0(2) . .
OW5 Cd4 O91 82.8(2) . .
N24 Cd4 O91 134.0(2) 4_676 .
O82 Cd4 O81 53.0(2) . .
O92 Cd4 O81 143.8(2) . .
OW4 Cd4 O81 84.1(2) . .
OW5 Cd4 O81 82.2(2) . .
N24 Cd4 O81 134.07(19) 4_676 .
O91 Cd4 O81 91.8(2) . .
O82 Cd4 C91 162.5(2) . .
O92 Cd4 C91 26.1(2) . .
OW4 Cd4 C91 102.6(2) . .
OW5 Cd4 C91 80.8(3) . .
N24 Cd4 C91 107.4(2) 4_676 .
O91 Cd4 C91 26.9(2) . .
O81 Cd4 C91 117.7(2) . .
C1 N1 C5 108.3(7) . .
C1 N1 C4 107.1(7) . .
C5 N1 C4 108.0(6) . .
C1 N1 Cd1 112.0(5) . .
C5 N1 Cd1 109.3(4) . .
C4 N1 Cd1 112.0(5) . .
C3 N2 C2 108.8(8) . .
C3 N2 C1 108.5(7) . .
C2 N2 C1 108.0(8) . .
C2 N3 C4 108.6(8) . .
C2 N3 C6 108.8(8) . .
C4 N3 C6 109.0(7) . .
C5 N4 C3 108.7(6) . .
C5 N4 C6 108.6(7) . .
C3 N4 C6 106.8(7) . .
C5 N4 Cd2 106.4(5) . .
C3 N4 Cd2 117.8(5) . .
C6 N4 Cd2 108.3(5) . .
C11 N11 C13 108.4(6) . .
C11 N11 C12 107.5(6) . .
C13 N11 C12 107.4(6) . .
C11 N11 Cd1 110.5(4) . .
C13 N11 Cd1 112.2(4) . .
C12 N11 Cd1 110.6(5) . .
C14 N12 C16 110.2(7) . .
C14 N12 C11 107.5(7) . .
C16 N12 C11 107.2(7) . .
C12 N13 C15 108.4(7) . .
C12 N13 C16 107.1(7) . .
C15 N13 C16 110.5(7) . .
C14 N14 C13 107.7(6) . .
C14 N14 C15 109.0(6) . .
C13 N14 C15 106.6(6) . .
C14 N14 Cd3 111.3(5) . 4_576
C13 N14 Cd3 114.1(5) . 4_576
C15 N14 Cd3 107.9(5) . 4_576
C23 N21 C22 107.5(6) . .
C23 N21 C21 106.6(6) . .
C22 N21 C21 107.6(6) . .
C23 N21 Cd2 110.6(4) . .
C22 N21 Cd2 112.5(5) . .
C21 N21 Cd2 111.6(4) . .
C26 N22 C21 108.0(6) . .
C26 N22 C25 108.8(6) . .
C21 N22 C25 108.7(6) . .
C24 N23 C25 108.6(7) . .
C24 N23 C22 108.5(6) . .
C25 N23 C22 108.9(6) . .
C23 N24 C24 107.9(6) . .
C23 N24 C26 107.9(5) . .
C24 N24 C26 107.5(6) . .
C23 N24 Cd4 104.2(4) . 4_575
C24 N24 Cd4 114.3(4) . 4_575
C26 N24 Cd4 114.6(5) . 4_575
C31 O31 Cd1 105.4(5) . .
C41 O41 Cd2 88.9(4) . .
C41 O42 Cd2 96.9(5) . .
C51 O51 Cd2 93.6(4) . .
C51 O52 Cd2 90.2(5) . .
C61 O61 Cd3 92.7(5) . .
C61 O62 Cd3 91.8(5) . .
C71 O71 Cd3 89.9(5) . .
C71 O72 Cd3 93.0(5) . .
C81 O81 Cd4 85.1(5) . .
C81 O82 Cd4 99.8(5) . .
C91 O91 Cd4 86.8(5) . .
C91 O92 Cd4 98.9(6) . .
C101 O101 Cd1 94.6(4) . .
C101 O102 Cd1 88.6(5) . .
N1 C1 N2 111.8(7) . .
N3 C2 N2 111.7(7) . .
N2 C3 N4 112.8(7) . .
N3 C4 N1 111.6(7) . .
N4 C5 N1 111.5(6) . .
N3 C6 N4 111.5(7) . .
N12 C11 N11 111.9(6) . .
N13 C12 N11 112.8(6) . .
N11 C13 N14 111.4(6) . .
N12 C14 N14 112.4(7) . .
N13 C15 N14 111.9(6) . .
N12 C16 N13 112.0(7) . .
N22 C21 N21 112.7(6) . .
N23 C22 N21 112.6(6) . .
N24 C23 N21 112.7(6) . .
N23 C24 N24 112.2(6) . .
N23 C25 N22 111.7(6) . .
N22 C26 N24 111.6(6) . .
O32 C31 O31 122.2(7) . .
O32 C31 C32 121.4(7) . .
O31 C31 C32 116.4(7) . .
C37 C32 C33 118.7(7) . .
C37 C32 C31 117.6(7) . .
C33 C32 C31 123.6(7) . .
C34 C33 C32 118.5(7) . .
C34 C33 C43 115.2(7) . .
C32 C33 C43 126.1(7) . .
C33 C34 C35 122.7(8) . .
C34 C35 C36 119.1(8) . .
C37 C36 C35 118.4(8) . .
C36 C37 C32 122.7(8) . .
O41 C41 O42 120.1(7) . .
O41 C41 C42 121.0(7) . .
O42 C41 C42 118.9(7) . .
C47 C42 C43 119.0(7) . .
C47 C42 C41 117.1(7) . .
C43 C42 C41 123.8(7) . .
C44 C43 C42 117.6(7) . .
C44 C43 C33 115.8(7) . .
C42 C43 C33 126.4(7) . .
C45 C44 C43 122.4(7) . .
C46 C45 C44 119.3(8) . .
C45 C46 C47 119.8(8) . .
C46 C47 C42 121.8(8) . .
O52 C51 O51 120.9(7) . .
O52 C51 C52 121.3(7) . .
O51 C51 C52 117.5(7) . .
O52 C51 Cd2 62.7(4) . .
O51 C51 Cd2 58.7(4) . .
C52 C51 Cd2 166.2(5) . .
C57 C52 C53 118.9(7) . .
C57 C52 C51 118.2(7) . .
C53 C52 C51 122.8(7) . .
C54 C53 C52 118.4(8) . .
C54 C53 C63 119.3(7) . .
C52 C53 C63 122.2(7) . .
C55 C54 C53 121.6(8) . .
C54 C55 C56 121.0(8) . .
C55 C56 C57 117.7(8) . .
C52 C57 C56 122.4(8) . .
O61 C61 O62 120.2(8) . .
O61 C61 C62 119.6(7) . .
O62 C61 C62 120.2(8) . .
O61 C61 Cd3 60.0(5) . .
O62 C61 Cd3 60.3(5) . .
C62 C61 Cd3 177.4(6) . .
C63 C62 C67 120.0(8) . .
C63 C62 C61 120.2(7) . .
C67 C62 C61 119.8(8) . .
C62 C63 C64 118.1(8) . .
C62 C63 C53 121.3(7) . .
C64 C63 C53 120.5(8) . .
C65 C64 C63 120.8(10) . .
C64 C65 C66 120.3(10) . .
C67 C66 C65 119.9(10) . .
C66 C67 C62 120.8(10) . .
O72 C71 O71 121.1(7) . .
O72 C71 C72 119.3(7) . .
O71 C71 C72 119.6(8) . .
O72 C71 Cd3 59.3(4) . .
O71 C71 Cd3 61.9(4) . .
C72 C71 Cd3 177.9(6) . .
C77 C72 C73 120.5(8) . .
C77 C72 C71 118.4(8) . .
C73 C72 C71 121.1(7) . .
C74 C73 C72 117.9(8) . .
C74 C73 C83 119.4(8) . .
C72 C73 C83 122.6(7) . .
C75 C74 C73 120.9(9) . .
C76 C75 C74 120.1(9) . .
C75 C76 C77 120.3(10) . .
C76 C77 C72 120.2(9) . .
O82 C81 O81 122.1(8) . .
O82 C81 C82 117.4(7) . .
O81 C81 C82 120.4(8) . .
C87 C82 C83 118.9(8) . .
C87 C82 C81 118.2(7) . .
C83 C82 C81 122.8(8) . .
C84 C83 C82 118.6(8) . .
C84 C83 C73 118.3(8) . .
C82 C83 C73 123.0(7) . .
C83 C84 C85 121.8(9) . .
C84 C85 C86 119.8(8) . .
C87 C86 C85 118.6(9) . .
C82 C87 C86 122.1(8) . .
O92 C91 O91 120.2(8) . .
O92 C91 C92 120.1(8) . .
O91 C91 C92 119.7(8) . .
O92 C91 Cd4 54.9(5) . .
O91 C91 Cd4 66.3(5) . .
C92 C91 Cd4 169.7(6) . .
C93 C92 C97 120.0(7) . .
C93 C92 C91 122.2(7) . .
C97 C92 C91 117.8(8) . .
C94 C93 C92 117.0(7) . .
C94 C93 C103 118.9(7) . .
C92 C93 C103 123.9(7) . .
C95 C94 C93 123.0(8) . .
C94 C95 C96 120.8(8) . .
C95 C96 C97 118.2(8) . .
C96 C97 C92 121.0(8) . .
O102 C101 O101 121.7(7) . .
O102 C101 C102 120.6(7) . .
O101 C101 C102 117.7(7) . .
O102 C101 Cd1 64.0(4) . .
O101 C101 Cd1 58.0(4) . .
C102 C101 Cd1 171.1(5) . .
C107 C102 C103 119.2(6) . .
C107 C102 C101 117.8(6) . .
C103 C102 C101 122.9(7) . .
C104 C103 C102 117.5(7) . .
C104 C103 C93 116.9(7) . .
C102 C103 C93 125.5(7) . .
C105 C104 C103 122.5(8) . .
C104 C105 C106 118.9(7) . .
C107 C106 C105 120.1(7) . .
C106 C107 C102 121.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O31 2.255(6) .
Cd1 OW1 2.292(6) .
Cd1 O101 2.309(5) .
Cd1 N1 2.401(6) .
Cd1 O102 2.442(5) .
Cd1 N11 2.462(6) .
Cd1 C101 2.716(7) .
Cd2 OW2 2.287(7) .
Cd2 O42 2.314(6) .
Cd2 O51 2.347(5) .
Cd2 O52 2.435(5) .
Cd2 N4 2.467(7) .
Cd2 O41 2.488(5) .
Cd2 N21 2.492(6) .
Cd2 C51 2.740(7) .
Cd3 OW3 2.257(7) .
Cd3 O72 2.293(6) .
Cd3 O61 2.312(6) .
Cd3 O62 2.317(7) .
Cd3 N14 2.331(7) 4_675
Cd3 O71 2.350(6) .
Cd3 C71 2.664(8) .
Cd3 C61 2.667(8) .
Cd4 O82 2.280(6) .
Cd4 O92 2.282(7) .
Cd4 OW4 2.291(6) .
Cd4 OW5 2.332(7) .
Cd4 N24 2.428(6) 4_676
Cd4 O91 2.527(7) .
Cd4 O81 2.587(6) .
Cd4 C91 2.754(8) .
N1 C1 1.476(10) .
N1 C5 1.499(10) .
N1 C4 1.499(11) .
N2 C3 1.451(12) .
N2 C2 1.464(13) .
N2 C1 1.477(10) .
N3 C2 1.455(12) .
N3 C4 1.458(11) .
N3 C6 1.470(11) .
N4 C5 1.461(10) .
N4 C3 1.475(11) .
N4 C6 1.491(11) .
N11 C11 1.482(10) .
N11 C13 1.483(10) .
N11 C12 1.486(10) .
N12 C14 1.453(11) .
N12 C16 1.469(11) .
N12 C11 1.475(10) .
N13 C12 1.445(10) .
N13 C15 1.446(10) .
N13 C16 1.470(12) .
N14 C14 1.487(10) .
N14 C13 1.488(9) .
N14 C15 1.497(10) .
N14 Cd3 2.331(7) 4_576
N21 C23 1.486(9) .
N21 C22 1.487(9) .
N21 C21 1.495(10) .
N22 C26 1.467(10) .
N22 C21 1.472(11) .
N22 C25 1.478(10) .
N23 C24 1.456(11) .
N23 C25 1.464(10) .
N23 C22 1.466(11) .
N24 C23 1.481(10) .
N24 C24 1.494(10) .
N24 C26 1.496(9) .
N24 Cd4 2.428(6) 4_575
O31 C31 1.271(9) .
O32 C31 1.221(10) .
O41 C41 1.254(10) .
O42 C41 1.263(9) .
O51 C51 1.274(9) .
O52 C51 1.248(9) .
O61 C61 1.223(10) .
O62 C61 1.249(10) .
O71 C71 1.260(9) .
O72 C71 1.243(10) .
O81 C81 1.255(10) .
O82 C81 1.246(10) .
O91 C91 1.248(11) .
O92 C91 1.228(11) .
O101 C101 1.255(9) .
O102 C101 1.250(9) .
C31 C32 1.514(11) .
C32 C37 1.386(11) .
C32 C33 1.400(10) .
C33 C34 1.381(10) .
C33 C43 1.504(11) .
C34 C35 1.381(12) .
C35 C36 1.394(12) .
C36 C37 1.383(11) .
C41 C42 1.492(10) .
C42 C47 1.386(11) .
C42 C43 1.407(10) .
C43 C44 1.399(10) .
C44 C45 1.372(12) .
C45 C46 1.371(12) .
C46 C47 1.377(12) .
C51 C52 1.493(10) .
C52 C57 1.379(11) .
C52 C53 1.393(11) .
C53 C54 1.378(11) .
C53 C63 1.504(11) .
C54 C55 1.361(13) .
C55 C56 1.372(12) .
C56 C57 1.380(11) .
C61 C62 1.500(12) .
C62 C63 1.390(12) .
C62 C67 1.395(12) .
C63 C64 1.393(11) .
C64 C65 1.373(14) .
C65 C66 1.376(16) .
C66 C67 1.349(15) .
C71 C72 1.490(11) .
C72 C77 1.375(12) .
C72 C73 1.396(11) .
C73 C74 1.388(11) .
C73 C83 1.483(12) .
C74 C75 1.381(14) .
C75 C76 1.360(14) .
C76 C77 1.373(13) .
C81 C82 1.505(11) .
C82 C87 1.377(12) .
C82 C83 1.405(11) .
C83 C84 1.377(11) .
C84 C85 1.378(14) .
C85 C86 1.383(14) .
C86 C87 1.382(12) .
C91 C92 1.493(11) .
C92 C93 1.396(11) .
C92 C97 1.401(12) .
C93 C94 1.390(11) .
C93 C103 1.494(11) .
C94 C95 1.359(12) .
C95 C96 1.370(13) .
C96 C97 1.396(12) .
C101 C102 1.506(10) .
C102 C107 1.371(8) .
C102 C103 1.407(11) .
C103 C104 1.387(11) .
C104 C105 1.369(11) .
C105 C106 1.372(12) .
C106 C107 1.365(9) .
