#------------------------------------------------------------------------------
#$Date: 2021-02-27 12:34:04 +0200 (Sat, 27 Feb 2021) $
#$Revision: 262304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560709.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_1560709
loop_
_publ_author_name
'Zhao, Li'
'Zhang, Jie'
'Wang, Jiang'
'Niu, Xiao-Yan'
'Wang, Xiao-Qing'
'Fan, Li-Ming'
'Hu, Tuo-Ping'
_publ_section_title
;
 Structural diversity, gas sorption properties, luminescent sensing of
 three Cd(II) complexes based on 3, 5-Di(2′,
 5-dicarboxylphenyl)pyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2018.08.028
_journal_volume                  268
_journal_year                    2018
_chemical_formula_moiety
'C44 H29 Cd4 N2 O20.5, 0.5(C4 H9 N O), 1.5(H2 O)'
_chemical_formula_sum            'C46 H36.5 Cd4 N2.5 O22.5'
_chemical_formula_weight         1433.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 113.399(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.459(4)
_cell_length_b                   24.215(3)
_cell_length_c                   18.917(3)
_cell_measurement_reflns_used    5108
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.657
_cell_measurement_theta_min      2.305
_cell_volume                     11544(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.629
_diffrn_reflns_theta_min         2.051
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0627 before and 0.0533 after correction. The Ratio of minimum to maximum transmission is 0.9211. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         13355
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7895
_reflns_number_total             13355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           z_sq
_cod_original_formula_sum        'C46 H36.50 Cd4 N2.50 O22.50'
_cod_database_code               1560709
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C50-C47 = C49-C48
 1.5 with sigma of 0.02
 C47-O11 = O11-C48
 1.4 with sigma of 0.02
 C50-O23 = O23-C49
 1.4 with sigma of 0.02
 C47-O23 = O23-C48
 2.4 with sigma of 0.02
 O24-O26_$1
 2.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cd3A) \\sim Ueq, Uanis(Cd3) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O11, C50, O23, C49, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, N3, C45, C46, C43, O21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cd3, Cd3A, O24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cd3A)=1-FVAR(1)
 Sof(Cd3)=FVAR(1)
 Fixed Sof: O11(0.5) O21(0.5) C43(0.5) N3(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) O22(0.5) H22A(0.5) H22B(0.5) C50(0.5) H50A(0.5) H50B(0.5) O23(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) O24(0.5) H24A(0.5) H24B(0.5) O25(0.5) H25A(0.5) H25B(0.5) O26(0.5)
 H26A(0.5) H26B(0.5)
6.a Riding coordinates:
 O20(H20A,H20B), O22(H22A,H22B), O24(H24A,H24B), O25(H25A,H25B), O26(H26A,H26B)
6.b Rotating group:
 O15(H15A,H15B)
6.c Secondary CH2 refined with riding coordinates:
 O4(H4A,H4B), C50(H50A,H50B), C49(H49A,H49B), C47(H47A,H47B), C48(H48A,H48B)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C8(H8), C15(H15), C16(H16), C20(H20), C21(H21),
 C23(H23), C26(H26), C27(H27), C29(H29), C30(H30), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41)
6.e Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18353(2) 0.43270(2) 0.32828(2) 0.02811(13) Uani 1 1 d . . . . .
Cd2 Cd 0.25005(2) 0.42829(2) 0.18720(2) 0.02859(13) Uani 1 1 d . . . . .
Cd3 Cd 0.00939(6) 0.24429(4) -0.39805(4) 0.0473(4) Uani 0.908(4) 1 d . U P A 1
Cd4 Cd 0.08545(2) 0.27132(2) 0.10606(2) 0.03712(15) Uani 1 1 d . . . . .
O1 O 0.4524(2) 0.7011(2) 0.4836(3) 0.0641(16) Uani 1 1 d . . . . .
O2 O 0.4657(2) 0.6607(2) 0.5919(3) 0.0600(15) Uani 1 1 d . . . . .
O3 O 0.25215(18) 0.4912(2) 0.3595(2) 0.0464(12) Uani 1 1 d . . . . .
O4 O 0.21583(16) 0.37096(17) 0.25566(19) 0.0342(10) Uani 1 1 d . . . . .
H4A H 0.243255 0.346866 0.290008 0.051 Uiso 1 1 calc R . . . .
H4B H 0.187176 0.348417 0.220722 0.051 Uiso 1 1 calc R . . . .
O5 O 0.30267(18) 0.4720(2) 0.2945(2) 0.0467(12) Uani 1 1 d . . . . .
O6 O 0.17930(18) 0.4851(2) 0.1504(2) 0.0476(12) Uani 1 1 d . . . . .
O7 O 0.0613(3) 0.2183(3) -0.2654(3) 0.096(2) Uani 1 1 d . U . . .
O8 O 0.0415(3) 0.3008(2) -0.2995(3) 0.084(2) Uani 1 1 d . U . . .
O9 O 0.20959(18) 0.37549(18) 0.0813(2) 0.0433(12) Uani 1 1 d . . . . .
O10 O 0.16054(18) 0.31642(19) 0.1156(2) 0.0440(12) Uani 1 1 d . . . . .
O11 O 0.0020(4) 0.2441(5) 0.1205(6) 0.065(3) Uani 0.5 1 d D U P B -1
O12 O -0.03183(18) 0.68659(19) 0.0140(2) 0.0459(12) Uani 1 1 d . . . . .
O13 O -0.0391(2) 0.6444(2) -0.0916(2) 0.0681(17) Uani 1 1 d . . . . .
O14 O 0.13063(18) 0.4713(2) 0.2196(2) 0.0520(14) Uani 1 1 d . . . . .
O15 O 0.3200(2) 0.3656(3) 0.2140(4) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.352830 0.374727 0.229894 0.135 Uiso 1 1 d GR . . . .
H15B H 0.319247 0.330108 0.214541 0.135 Uiso 1 1 d GR . . . .
O16 O 0.22609(18) 0.37972(19) 0.4299(2) 0.0444(12) Uani 1 1 d . . . . .
O17 O 0.3799(2) 0.21515(19) 0.7585(2) 0.0492(13) Uani 1 1 d . . . . .
O18 O 0.3695(2) 0.29454(19) 0.8044(2) 0.0647(17) Uani 1 1 d . . . . .
O19 O 0.2825(2) 0.3380(2) 0.3895(2) 0.0614(15) Uani 1 1 d . . . . .
O20 O 0.1098(2) 0.3767(2) 0.3100(3) 0.0664(16) Uani 1 1 d . . . . .
H20A H 0.112890 0.347908 0.288956 0.100 Uiso 1 1 d R . . . .
H20B H 0.081600 0.389378 0.286076 0.100 Uiso 1 1 d R . . . .
N1 N 0.1531(2) 0.5099(2) -0.0989(3) 0.0321(12) Uani 1 1 d . . . . .
N2 N 0.2803(2) 0.5164(2) 0.6120(3) 0.0333(12) Uani 1 1 d . . . . .
C1 C 0.2981(2) 0.5421(3) 0.5639(3) 0.0327(14) Uani 1 1 d . . . . .
H1 H 0.295517 0.580369 0.560003 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3202(2) 0.5143(3) 0.5200(3) 0.0324(15) Uani 1 1 d . . . . .
C3 C 0.3446(2) 0.5451(2) 0.4751(3) 0.0292(14) Uani 1 1 d . . . . .
C4 C 0.3352(2) 0.5341(2) 0.3983(3) 0.0291(14) Uani 1 1 d . . . . .
C5 C 0.3642(2) 0.5635(2) 0.3642(3) 0.0338(15) Uani 1 1 d . . . . .
H5 H 0.359824 0.554869 0.314170 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3989(3) 0.6047(3) 0.4032(3) 0.0380(16) Uani 1 1 d . . . . .
H6 H 0.417253 0.624301 0.379308 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4065(2) 0.6167(3) 0.4785(3) 0.0340(15) Uani 1 1 d . . . . .
C8 C 0.3808(2) 0.5861(3) 0.5140(3) 0.0327(15) Uani 1 1 d . . . . .
H8 H 0.387690 0.592937 0.565517 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4442(3) 0.6617(3) 0.5213(4) 0.0416(17) Uani 1 1 d . . . . .
C10 C 0.2931(3) 0.4955(3) 0.3466(3) 0.0325(15) Uani 1 1 d . . . . .
C11 C 0.1386(3) 0.4922(3) 0.1638(3) 0.0344(15) Uani 1 1 d . . . . .
C12 C 0.0952(2) 0.5277(3) 0.1114(3) 0.0320(15) Uani 1 1 d . . . . .
C13 C 0.0852(2) 0.5354(3) 0.0336(3) 0.0310(14) Uani 1 1 d . . . . .
C14 C 0.1119(2) 0.5047(3) -0.0088(3) 0.0311(14) Uani 1 1 d . . . . .
C15 C 0.1335(2) 0.5340(3) -0.0518(3) 0.0340(15) Uani 1 1 d . . . . .
H15 H 0.134478 0.572327 -0.048023 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1516(2) 0.4557(3) -0.1037(3) 0.0342(15) Uani 1 1 d . . . . .
H16 H 0.165186 0.439084 -0.136285 0.041 Uiso 1 1 calc R . . . .
C17 C 0.1309(2) 0.4212(2) -0.0630(3) 0.0290(14) Uani 1 1 d . . . . .
C18 C 0.1271(2) 0.3612(2) -0.0769(3) 0.0320(15) Uani 1 1 d . . . . .
C19 C 0.1467(2) 0.3213(2) -0.0171(3) 0.0310(14) Uani 1 1 d . . . . .
C20 C 0.1418(3) 0.2663(3) -0.0341(3) 0.0416(17) Uani 1 1 d . . . . .
H20 H 0.155463 0.240864 0.005849 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1170(3) 0.2472(3) -0.1091(3) 0.0420(17) Uani 1 1 d . . . . .
H21 H 0.114933 0.209582 -0.119871 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0951(3) 0.2862(3) -0.1684(3) 0.0423(17) Uani 1 1 d . . . . .
C23 C 0.0998(3) 0.3404(3) -0.1520(3) 0.0415(17) Uani 1 1 d . . . . .
H23 H 0.084469 0.365322 -0.192106 0.050 Uiso 1 1 calc R . . . .
C24 C 0.0644(3) 0.2674(3) -0.2490(4) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.1744(3) 0.3398(2) 0.0662(3) 0.0325(15) Uani 1 1 d . . . . .
C26 C 0.1114(2) 0.4476(3) -0.0145(3) 0.0327(15) Uani 1 1 d . . . . .
H26 H 0.097840 0.426672 0.014636 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0467(3) 0.5741(3) -0.0077(3) 0.0377(16) Uani 1 1 d . . . . .
H27 H 0.038965 0.579259 -0.059766 0.045 Uiso 1 1 calc R . . . .
C28 C 0.0203(3) 0.6044(3) 0.0258(3) 0.0379(16) Uani 1 1 d . . . . .
C29 C 0.0287(3) 0.5956(3) 0.1019(3) 0.0403(16) Uani 1 1 d . . . . .
H29 H 0.009717 0.615475 0.124538 0.048 Uiso 1 1 calc R . . . .
C30 C 0.0654(3) 0.5572(3) 0.1433(3) 0.0423(18) Uani 1 1 d . . . . .
H30 H 0.070707 0.550637 0.194275 0.051 Uiso 1 1 calc R . . . .
C31 C -0.0193(3) 0.6478(3) -0.0201(4) 0.0412(17) Uani 1 1 d . . . . .
C32 C 0.2669(3) 0.3523(3) 0.4398(3) 0.0431(18) Uani 1 1 d . . . . .
C33 C 0.2978(2) 0.3327(2) 0.5214(3) 0.0327(15) Uani 1 1 d . . . . .
C34 C 0.3096(2) 0.3681(3) 0.5844(3) 0.0333(15) Uani 1 1 d . . . . .
C35 C 0.3040(2) 0.4286(2) 0.5757(3) 0.0294(14) Uani 1 1 d . . . . .
C36 C 0.2835(2) 0.4608(3) 0.6172(3) 0.0341(15) Uani 1 1 d . . . . .
H36 H 0.271072 0.443336 0.650617 0.041 Uiso 1 1 calc R . . . .
C37 C 0.3233(2) 0.4564(2) 0.5271(3) 0.0301(14) Uani 1 1 d . . . . .
H37 H 0.338391 0.436222 0.499143 0.036 Uiso 1 1 calc R . . . .
C38 C 0.3318(3) 0.3445(3) 0.6575(3) 0.0368(16) Uani 1 1 d . . . . .
H38 H 0.340373 0.367340 0.700213 0.044 Uiso 1 1 calc R . . . .
C39 C 0.3418(3) 0.2886(3) 0.6692(3) 0.0377(16) Uani 1 1 d . . . . .
C40 C 0.3312(3) 0.2546(3) 0.6048(3) 0.0428(18) Uani 1 1 d . . . . .
H40 H 0.338844 0.217053 0.611046 0.051 Uiso 1 1 calc R . . . .
C41 C 0.3095(3) 0.2773(3) 0.5327(3) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.302586 0.254701 0.490053 0.058 Uiso 1 1 calc R . . . .
C42 C 0.3654(3) 0.2643(3) 0.7482(3) 0.0388(16) Uani 1 1 d . . . . .
O21 O 0.1761(5) 0.7585(6) 0.2221(8) 0.089(4) Uani 0.5 1 d . U P . .
C43 C 0.2055(8) 0.7266(10) 0.2623(15) 0.092(6) Uani 0.5 1 d . U P . .
N3 N 0.2047(7) 0.6753(8) 0.2300(12) 0.101(5) Uani 0.5 1 d . U P . .
C44 C 0.2304(6) 0.6289(7) 0.2657(10) 0.067(5) Uani 0.5 1 d . U P . .
H44A H 0.262093 0.624432 0.256429 0.101 Uiso 0.5 1 calc GR . P . .
H44B H 0.207715 0.597500 0.245849 0.101 Uiso 0.5 1 calc GR . P . .
H44C H 0.239558 0.631966 0.320076 0.101 Uiso 0.5 1 calc GR . P . .
C45 C 0.1737(8) 0.6752(12) 0.1490(13) 0.133(8) Uani 0.5 1 d . U P . .
H45A H 0.157228 0.710664 0.133506 0.199 Uiso 0.5 1 calc GR . P . .
H45B H 0.146838 0.647241 0.136724 0.199 Uiso 0.5 1 calc GR . P . .
H45C H 0.196233 0.667705 0.122172 0.199 Uiso 0.5 1 calc GR . P . .
C46 C 0.2348(6) 0.7169(9) 0.3384(12) 0.096(6) Uani 0.5 1 d . U P . .
H46A H 0.212065 0.717815 0.366037 0.144 Uiso 0.5 1 calc GR . P . .
H46B H 0.261671 0.744731 0.358390 0.144 Uiso 0.5 1 calc GR . P . .
H46C H 0.251222 0.681212 0.344436 0.144 Uiso 0.5 1 calc GR . P . .
O22 O 0.0266(4) 0.4302(5) 0.2058(6) 0.083(4) Uani 0.5 1 d . . P . .
H22A H 0.045635 0.458183 0.199401 0.125 Uiso 0.5 1 d R . P . .
H22B H 0.023665 0.407503 0.169591 0.125 Uiso 0.5 1 d R . P . .
C50 C -0.0065(19) 0.2813(9) 0.2384(16) 0.134(7) Uani 0.5 1 d D U P B -1
H50A H 0.030642 0.289649 0.267642 0.161 Uiso 0.5 1 calc R . P B -1
H50B H -0.028266 0.305520 0.254559 0.161 Uiso 0.5 1 calc R . P B -1
O23 O -0.0186(9) 0.2214(10) 0.2457(12) 0.192(8) Uani 0.5 1 d D U P B -1
C49 C -0.0085(13) 0.1731(11) 0.2047(13) 0.164(8) Uani 0.5 1 d D U P B -1
H49A H -0.031329 0.142450 0.204308 0.196 Uiso 0.5 1 calc R . P B -1
H49B H 0.028161 0.161338 0.229371 0.196 Uiso 0.5 1 calc R . P B -1
C47 C -0.0210(11) 0.2851(9) 0.1528(14) 0.152(7) Uani 0.5 1 d D U P B -1
H47A H -0.059297 0.282740 0.126624 0.183 Uiso 0.5 1 calc R . P B -1
H47B H -0.010477 0.321243 0.141693 0.183 Uiso 0.5 1 calc R . P B -1
C48 C -0.0211(11) 0.1934(9) 0.1221(12) 0.140(7) Uani 0.5 1 d D U P B -1
H48A H -0.008395 0.166288 0.095636 0.168 Uiso 0.5 1 calc R . P B -1
H48B H -0.059206 0.196428 0.094603 0.168 Uiso 0.5 1 calc R . P B -1
Cd3A Cd 0.0355(6) 0.2334(4) -0.4051(4) 0.059(2) Uani 0.092(4) 1 d . U P A 2
O24 O 0.0763(5) 0.2331(5) -0.4318(7) 0.093(4) Uani 0.5 1 d D U P . .
H24A H 0.108789 0.244948 -0.409567 0.139 Uiso 0.5 1 d R . P A .
H24B H 0.080039 0.216309 -0.470957 0.139 Uiso 0.5 1 d R . P . .
O25 O 0.4291(7) 0.3902(6) 0.2218(8) 0.122(5) Uani 0.5 1 d . U P . .
H25A H 0.435663 0.358492 0.241061 0.182 Uiso 0.5 1 d R . P . .
H25B H 0.438823 0.380972 0.185111 0.182 Uiso 0.5 1 d R . P . .
O26 O 0.3898(6) 0.3688(7) 0.4220(10) 0.158(8) Uani 0.5 1 d D . P . .
H26A H 0.403529 0.351682 0.392758 0.237 Uiso 0.5 1 d R . P . .
H26B H 0.356619 0.360382 0.405097 0.237 Uiso 0.5 1 d R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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 Cd2 67.23(12) . .
O3 Cd1 O4 94.60(16) . .
O3 Cd1 O20 172.14(17) . .
O3 Cd1 N1 85.92(17) . 6_566
O4 Cd1 Cd2 36.47(10) . .
O14 Cd1 Cd2 71.20(12) . .
O14 Cd1 O3 98.71(18) . .
O14 Cd1 O4 89.27(15) . .
O14 Cd1 O16 168.73(19) . .
O14 Cd1 O20 84.11(19) . .
O14 Cd1 N1 92.29(17) . 6_566
O16 Cd1 Cd2 111.03(13) . .
O16 Cd1 O3 92.21(17) . .
O16 Cd1 O4 87.09(15) . .
O16 Cd1 O20 85.43(19) . .
O16 Cd1 N1 91.24(17) . 6_566
O20 Cd1 Cd2 120.62(13) . .
O20 Cd1 O4 92.77(16) . .
N1 Cd1 Cd2 144.98(12) 6_566 .
N1 Cd1 O4 178.27(15) 6_566 .
N1 Cd1 O20 86.63(18) 6_566 .
O4 Cd2 Cd1 38.10(10) . .
O4 Cd2 O15 88.3(2) . .
O5 Cd2 Cd1 70.47(12) . .
O5 Cd2 O4 92.02(15) . .
O5 Cd2 O6 99.11(17) . .
O5 Cd2 O9 170.01(17) . .
O5 Cd2 O15 86.1(2) . .
O5 Cd2 N2 91.36(17) . 6_565
O6 Cd2 Cd1 66.58(12) . .
O6 Cd2 O4 92.70(16) . .
O6 Cd2 O9 90.68(17) . .
O6 Cd2 O15 174.7(2) . .
O6 Cd2 N2 86.18(18) . 6_565
O9 Cd2 Cd1 115.80(12) . .
O9 Cd2 O4 89.46(15) . .
O9 Cd2 O15 84.1(2) . .
O9 Cd2 N2 87.31(16) . 6_565
O15 Cd2 Cd1 116.75(16) . .
N2 Cd2 Cd1 143.29(13) 6_565 .
N2 Cd2 O4 176.57(15) 6_565 .
N2 Cd2 O15 92.5(2) 6_565 .
O1 Cd3 Cd4 35.75(12) 3_444 2_554
O1 Cd3 O7 138.49(18) 3_444 .
O1 Cd3 C9 27.76(17) 3_444 3_444
O1 Cd3 C24 163.6(2) 3_444 .
O2 Cd3 Cd4 86.92(11) 3_444 2_554
O2 Cd3 O1 54.55(16) 3_444 3_444
O2 Cd3 O7 86.03(19) 3_444 .
O2 Cd3 C9 26.80(17) 3_444 3_444
O2 Cd3 C24 109.0(2) 3_444 .
O7 Cd3 Cd4 172.52(17) . 2_554
O7 Cd3 C9 112.1(2) . 3_444
O7 Cd3 C24 27.2(2) . .
O8 Cd3 Cd4 130.40(16) . 2_554
O8 Cd3 O1 162.9(2) . 3_444
O8 Cd3 O2 129.3(2) . 3_444
O8 Cd3 O7 53.9(2) . .
O8 Cd3 O12 94.37(19) . 6_565
O8 Cd3 C9 152.8(2) . 3_444
O8 Cd3 C24 26.7(2) . .
O12 Cd3 Cd4 36.46(10) 6_565 2_554
O12 Cd3 O1 72.15(16) 6_565 3_444
O12 Cd3 O2 118.85(16) 6_565 3_444
O12 Cd3 O7 148.20(18) 6_565 .
O12 Cd3 C9 95.94(17) 6_565 3_444
O12 Cd3 C24 121.1(2) 6_565 .
C9 Cd3 Cd4 61.23(14) 3_444 2_554
C24 Cd3 Cd4 156.81(18) . 2_554
C24 Cd3 C9 135.8(2) . 3_444
O24 Cd3 Cd4 91.6(3) . 2_554
O24 Cd3 O1 89.2(3) . 3_444
O24 Cd3 O2 109.5(3) . 3_444
O24 Cd3 O7 93.1(4) . .
O24 Cd3 O8 102.9(3) . .
O24 Cd3 O12 96.2(4) . 6_565
O24 Cd3 C9 100.8(3) . 3_444
O24 Cd3 C24 98.3(4) . .
O1 Cd4 Cd3 36.96(11) 4_545 2_554
O1 Cd4 O11 74.0(3) 4_545 .
O1 Cd4 O12 72.04(16) 4_545 5_565
O1 Cd4 O13 118.77(17) 4_545 5_565
O1 Cd4 O17 139.14(17) 4_545 7_556
O1 Cd4 C31 95.22(18) 4_545 5_565
O1 Cd4 C42 114.15(19) 4_545 7_556
O10 Cd4 Cd3 112.96(10) . 2_554
O10 Cd4 O1 122.37(18) . 4_545
O10 Cd4 O11 163.4(3) . .
O10 Cd4 O12 93.88(15) . 5_565
O10 Cd4 O13 91.36(19) . 5_565
O10 Cd4 O17 83.45(16) . 7_556
O10 Cd4 O18 93.92(18) . 7_556
O10 Cd4 C31 94.03(18) . 5_565
O10 Cd4 C42 90.17(18) . 7_556
O11 Cd4 Cd3 77.8(2) . 2_554
O11 Cd4 C31 80.4(3) . 5_565
O11 Cd4 C42 84.9(3) . 7_556
O12 Cd4 Cd3 35.14(11) 5_565 2_554
O12 Cd4 O11 88.3(3) 5_565 .
O12 Cd4 C31 27.56(17) 5_565 5_565
O12 Cd4 C42 168.99(19) 5_565 7_556
O13 Cd4 Cd3 85.04(11) 5_565 2_554
O13 Cd4 O11 76.5(3) 5_565 .
O13 Cd4 O12 54.65(15) 5_565 5_565
O13 Cd4 O17 88.40(15) 5_565 7_556
O13 Cd4 C31 27.13(17) 5_565 5_565
O13 Cd4 C42 115.09(18) 5_565 7_556
O17 Cd4 Cd3 162.41(13) 7_556 2_554
O17 Cd4 O11 84.9(3) 7_556 .
O17 Cd4 O12 142.96(15) 7_556 5_565
O17 Cd4 C31 115.53(18) 7_556 5_565
O17 Cd4 C42 27.63(16) 7_556 7_556
O18 Cd4 Cd3 126.05(11) 7_556 2_554
O18 Cd4 O1 89.10(16) 7_556 4_545
O18 Cd4 O11 89.1(3) 7_556 .
O18 Cd4 O12 160.92(16) 7_556 5_565
O18 Cd4 O13 142.42(16) 7_556 5_565
O18 Cd4 O17 55.44(15) 7_556 7_556
O18 Cd4 C31 167.1(2) 7_556 5_565
O18 Cd4 C42 27.90(18) 7_556 7_556
C31 Cd4 Cd3 59.20(14) 5_565 2_554
C42 Cd4 Cd3 149.60(14) 7_556 2_554
C42 Cd4 C31 141.9(2) 7_556 5_565
Cd3 O1 Cd3A 18.9(3) 3_556 3_556
Cd4 O1 Cd3 107.29(19) 4 3_556
Cd4 O1 Cd3A 111.9(3) 4 3_556
C9 O1 Cd3 90.0(4) . 3_556
C9 O1 Cd4 146.2(5) . 4
C9 O1 Cd3A 93.9(4) . 3_556
Cd3 O2 Cd3A 18.3(3) 3_556 3_556
C9 O2 Cd3 94.6(4) . 3_556
C9 O2 Cd3A 92.4(5) . 3_556
C10 O3 Cd1 137.0(4) . .
Cd1 O4 H4A 110.7 . .
Cd1 O4 H4B 110.7 . .
Cd2 O4 Cd1 105.42(16) . .
Cd2 O4 H4A 110.7 . .
Cd2 O4 H4B 110.7 . .
H4A O4 H4B 108.8 . .
C10 O5 Cd2 131.9(4) . .
C11 O6 Cd2 138.6(4) . .
C24 O7 Cd3 87.9(4) . .
C24 O7 Cd3A 95.1(5) . .
C24 O8 Cd3 99.2(5) . .
C24 O8 Cd3A 92.4(5) . .
C25 O9 Cd2 131.4(4) . .
C25 O10 Cd4 132.9(4) . .
C47 O11 Cd4 116.1(13) . .
C48 O11 Cd4 133.0(14) . .
C48 O11 C47 108.7(18) . .
Cd3 O12 Cd4 108.40(18) 6_566 5_565
Cd3 O12 Cd3A 16.8(3) 6_566 6_566
Cd4 O12 Cd3A 104.9(2) 5_565 6_566
C31 O12 Cd3 138.7(4) . 6_566
C31 O12 Cd4 91.3(3) . 5_565
C31 O12 Cd3A 124.2(5) . 6_566
C31 O13 Cd4 92.9(4) . 5_565
C11 O14 Cd1 132.8(4) . .
Cd2 O15 H15A 124.5 . .
Cd2 O15 H15B 129.0 . .
H15A O15 H15B 106.2 . .
C32 O16 Cd1 124.6(4) . .
C42 O17 Cd4 90.2(3) . 7_556
C42 O18 Cd4 93.4(4) . 7_556
Cd1 O20 H20A 108.3 . .
Cd1 O20 H20B 117.0 . .
H20A O20 H20B 108.5 . .
C15 N1 Cd1 117.7(4) . 6_565
C16 N1 Cd1 124.3(4) . 6_565
C16 N1 C15 118.0(5) . .
C1 N2 Cd2 117.4(4) . 6_566
C1 N2 C36 118.8(5) . .
C36 N2 Cd2 123.7(4) . 6_566
N2 C1 H1 118.5 . .
N2 C1 C2 123.0(6) . .
C2 C1 H1 118.5 . .
C1 C2 C3 120.5(6) . .
C1 C2 C37 116.9(6) . .
C37 C2 C3 122.3(6) . .
C4 C3 C2 124.3(5) . .
C8 C3 C2 116.6(5) . .
C8 C3 C4 119.0(6) . .
C3 C4 C5 118.6(5) . .
C3 C4 C10 124.9(6) . .
C5 C4 C10 116.4(5) . .
C4 C5 H5 119.3 . .
C6 C5 C4 121.4(6) . .
C6 C5 H5 119.3 . .
C5 C6 H6 120.3 . .
C5 C6 C7 119.5(6) . .
C7 C6 H6 120.3 . .
C6 C7 C9 119.8(6) . .
C8 C7 C6 119.7(6) . .
C8 C7 C9 120.5(5) . .
C3 C8 H8 119.2 . .
C7 C8 C3 121.7(5) . .
C7 C8 H8 119.2 . .
O1 C9 Cd3 62.3(3) . 3_556
O1 C9 C7 118.9(6) . .
O2 C9 Cd3 58.6(3) . 3_556
O2 C9 O1 120.8(6) . .
O2 C9 C7 120.2(6) . .
C7 C9 Cd3 177.4(5) . 3_556
O3 C10 O5 127.1(6) . .
O3 C10 C4 116.2(5) . .
O5 C10 C4 116.7(6) . .
O6 C11 O14 125.5(6) . .
O6 C11 C12 119.2(5) . .
O14 C11 C12 115.3(6) . .
C13 C12 C11 123.4(6) . .
C30 C12 C11 117.5(5) . .
C30 C12 C13 119.0(5) . .
C12 C13 C14 124.7(5) . .
C27 C13 C12 117.8(5) . .
C27 C13 C14 117.5(5) . .
C15 C14 C13 118.7(6) . .
C15 C14 C26 117.4(6) . .
C26 C14 C13 123.5(6) . .
N1 C15 C14 123.1(6) . .
N1 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
N1 C16 H16 117.8 . .
N1 C16 C17 124.5(6) . .
C17 C16 H16 117.8 . .
C16 C17 C18 120.3(5) . .
C26 C17 C16 115.8(6) . .
C26 C17 C18 123.7(5) . .
C19 C18 C17 123.5(5) . .
C23 C18 C17 120.3(5) . .
C23 C18 C19 116.1(5) . .
C18 C19 C25 120.0(5) . .
C20 C19 C18 120.4(5) . .
C20 C19 C25 119.6(5) . .
C19 C20 H20 119.0 . .
C19 C20 C21 121.9(5) . .
C21 C20 H20 119.0 . .
C20 C21 H21 120.9 . .
C20 C21 C22 118.2(6) . .
C22 C21 H21 120.9 . .
C21 C22 C24 120.1(6) . .
C23 C22 C21 120.1(5) . .
C23 C22 C24 119.8(6) . .
C18 C23 H23 118.4 . .
C22 C23 C18 123.1(6) . .
C22 C23 H23 118.4 . .
O7 C24 Cd3 64.9(4) . .
O7 C24 C22 120.6(7) . .
O7 C24 Cd3A 59.7(4) . .
O8 C24 Cd3 54.1(3) . .
O8 C24 O7 118.9(6) . .
O8 C24 C22 120.4(7) . .
O8 C24 Cd3A 62.4(4) . .
C22 C24 Cd3 174.3(5) . .
C22 C24 Cd3A 163.3(7) . .
O9 C25 O10 124.9(5) . .
O9 C25 C19 117.9(5) . .
O10 C25 C19 117.2(6) . .
C14 C26 C17 121.2(6) . .
C14 C26 H26 119.4 . .
C17 C26 H26 119.4 . .
C13 C27 H27 119.0 . .
C28 C27 C13 122.0(5) . .
C28 C27 H27 119.0 . .
C27 C28 C29 120.4(5) . .
C27 C28 C31 120.3(6) . .
C29 C28 C31 119.3(6) . .
C28 C29 H29 120.6 . .
C30 C29 C28 118.8(6) . .
C30 C29 H29 120.6 . .
C12 C30 H30 119.1 . .
C29 C30 C12 121.8(6) . .
C29 C30 H30 119.1 . .
O12 C31 Cd4 61.2(3) . 5_565
O12 C31 C28 120.2(5) . .
O13 C31 Cd4 60.0(3) . 5_565
O13 C31 O12 121.0(6) . .
O13 C31 C28 118.8(6) . .
C28 C31 Cd4 176.0(5) . 5_565
O16 C32 C33 115.1(6) . .
O19 C32 O16 126.7(6) . .
O19 C32 C33 118.2(6) . .
C34 C33 C32 121.6(5) . .
C41 C33 C32 117.8(5) . .
C41 C33 C34 120.3(5) . .
C33 C34 C35 122.3(5) . .
C38 C34 C33 117.2(6) . .
C38 C34 C35 120.3(5) . .
C36 C35 C34 123.1(6) . .
C36 C35 C37 116.7(5) . .
C37 C35 C34 120.0(6) . .
N2 C36 C35 123.5(6) . .
N2 C36 H36 118.3 . .
C35 C36 H36 118.3 . .
C2 C37 H37 119.5 . .
C35 C37 C2 121.1(6) . .
C35 C37 H37 119.5 . .
C34 C38 H38 118.6 . .
C39 C38 C34 122.9(5) . .
C39 C38 H38 118.6 . .
C38 C39 C40 118.4(5) . .
C38 C39 C42 121.7(5) . .
C40 C39 C42 119.8(6) . .
C39 C40 H40 120.4 . .
C41 C40 C39 119.2(6) . .
C41 C40 H40 120.4 . .
C33 C41 H41 119.1 . .
C40 C41 C33 121.9(6) . .
C40 C41 H41 119.1 . .
O17 C42 Cd4 62.2(3) . 7_556
O17 C42 O18 120.6(5) . .
O17 C42 C39 121.2(5) . .
O18 C42 Cd4 58.7(3) . 7_556
O18 C42 C39 118.3(6) . .
C39 C42 Cd4 174.6(5) . 7_556
O21 C43 N3 115(2) . .
O21 C43 C46 141(3) . .
C46 C43 N3 102.3(18) . .
C43 N3 C45 112(2) . .
C44 N3 C43 128(2) . .
C44 N3 C45 120(2) . .
N3 C44 H44A 109.5 . .
N3 C44 H44B 109.5 . .
N3 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N3 C45 H45A 109.5 . .
N3 C45 H45B 109.5 . .
N3 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
H22A O22 H22B 104.8 . .
H50A C50 H50B 109.4 . .
O23 C50 H50A 111.6 . .
O23 C50 H50B 111.6 . .
O23 C50 C47 100.7(15) . .
C47 C50 H50A 111.6 . .
C47 C50 H50B 111.6 . .
C49 O23 C50 128(2) . .
O23 C49 H49A 110.7 . .
O23 C49 H49B 110.6 . .
O23 C49 C48 105.5(15) . .
H49A C49 H49B 108.8 . .
C48 C49 H49A 110.7 . .
C48 C49 H49B 110.6 . .
O11 C47 C50 116(2) . .
O11 C47 H47A 108.3 . .
O11 C47 H47B 108.3 . .
C50 C47 H47A 108.3 . .
C50 C47 H47B 108.3 . .
H47A C47 H47B 107.4 . .
O11 C48 C49 112.6(18) . .
O11 C48 H48A 109.1 . .
O11 C48 H48B 109.1 . .
C49 C48 H48A 109.1 . .
C49 C48 H48B 109.1 . .
H48A C48 H48B 107.8 . .
O1 Cd3A O2 50.0(3) 3_444 3_444
O1 Cd3A O12 64.1(3) 3_444 6_565
O1 Cd3A C24 137.4(7) 3_444 .
O1 Cd3A H24A 125.2 3_444 .
O1 Cd3A H24B 89.4 3_444 .
O2 Cd3A O12 98.2(5) 3_444 6_565
O2 Cd3A C24 96.8(4) 3_444 .
O2 Cd3A H24A 144.7 3_444 .
O2 Cd3A H24B 116.9 3_444 .
O7 Cd3A O1 128.5(6) . 3_444
O7 Cd3A O2 79.6(4) . 3_444
O7 Cd3A O8 49.6(3) . .
O7 Cd3A O12 123.5(6) . 6_565
O7 Cd3A C24 25.2(2) . .
O7 Cd3A H24A 101.2 . .
O7 Cd3A H24B 128.0 . .
O8 Cd3A O1 127.5(7) . 3_444
O8 Cd3A O2 105.8(6) . 3_444
O8 Cd3A O12 78.4(4) . 6_565
O8 Cd3A C24 25.2(2) . .
O8 Cd3A H24A 100.7 . .
O8 Cd3A H24B 136.2 . .
O12 Cd3A C24 103.0(5) 6_565 .
O12 Cd3A H24A 109.8 6_565 .
O12 Cd3A H24B 103.5 6_565 .
C24 Cd3A H24A 97.3 . .
C24 Cd3A H24B 132.8 . .
O24 Cd3A O1 106.5(6) . 3_444
O24 Cd3A O2 133.0(7) . 3_444
O24 Cd3A O7 117.0(8) . .
O24 Cd3A O8 118.4(7) . .
O24 Cd3A O12 105.3(8) . 6_565
O24 Cd3A C24 116.1(7) . .
O24 Cd3A H24A 18.9 . .
O24 Cd3A H24B 18.0 . .
H24A Cd3A H24B 36.7 . .
Cd3 O24 H24A 129.6 . .
Cd3 O24 H24B 133.7 . .
Cd3A O24 H24A 129.7 . .
Cd3A O24 H24B 132.8 . .
H24A O24 H24B 96.7 . .
H25A O25 H25B 91.7 . .
H26A O26 H26B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cd2 3.7871(7) .
Cd1 O3 2.240(5) .
Cd1 O4 2.424(4) .
Cd1 O14 2.200(4) .
Cd1 O16 2.219(4) .
Cd1 O20 2.344(5) .
Cd1 N1 2.333(5) 6_566
Cd2 O4 2.335(4) .
Cd2 O5 2.235(4) .
Cd2 O6 2.254(4) .
Cd2 O9 2.261(4) .
Cd2 O15 2.340(5) .
Cd2 N2 2.334(5) 6_565
Cd3 Cd4 3.8151(9) 2_554
Cd3 O1 2.402(5) 3_444
Cd3 O2 2.323(5) 3_444
Cd3 O7 2.425(5) .
Cd3 O8 2.195(5) .
Cd3 O12 2.314(5) 6_565
Cd3 C9 2.713(6) 3_444
Cd3 C24 2.676(6) .
Cd3 O24 2.187(12) .
Cd4 O1 2.335(5) 4_545
Cd4 O10 2.276(5) .
Cd4 O11 2.501(10) .
Cd4 O12 2.389(4) 5_565
Cd4 O13 2.363(5) 5_565
Cd4 O17 2.376(4) 7_556
Cd4 O18 2.298(4) 7_556
Cd4 C31 2.726(6) 5_565
Cd4 C42 2.685(5) 7_556
O1 C9 1.264(8) .
O1 Cd3A 2.536(10) 3_556
O2 C9 1.227(7) .
O2 Cd3A 2.586(13) 3_556
O3 C10 1.247(7) .
O4 H4A 0.9700 .
O4 H4B 0.9700 .
O5 C10 1.252(7) .
O6 C11 1.251(7) .
O7 C24 1.222(9) .
O7 Cd3A 2.476(10) .
O8 C24 1.219(9) .
O8 Cd3A 2.534(11) .
O9 C25 1.243(7) .
O10 C25 1.273(7) .
O11 C47 1.437(16) .
O11 C48 1.387(16) .
O12 C31 1.261(8) .
O12 Cd3A 2.697(13) 6_566
O13 C31 1.245(7) .
O14 C11 1.265(7) .
O15 H15A 0.8578 .
O15 H15B 0.8606 .
O16 C32 1.251(8) .
O17 C42 1.245(7) .
O18 C42 1.259(7) .
O19 C32 1.236(8) .
O20 H20A 0.8237 .
O20 H20B 0.7885 .
N1 C15 1.345(7) .
N1 C16 1.316(7) .
N2 C1 1.345(7) .
N2 C36 1.350(8) .
C1 H1 0.9300 .
C1 C2 1.382(8) .
C2 C3 1.475(8) .
C2 C37 1.408(8) .
C3 C4 1.396(7) .
C3 C8 1.391(8) .
C4 C5 1.401(8) .
C4 C10 1.507(8) .
C5 H5 0.9300 .
C5 C6 1.376(8) .
C6 H6 0.9300 .
C6 C7 1.385(8) .
C7 C8 1.369(9) .
C7 C9 1.501(8) .
C8 H8 0.9300 .
C11 C12 1.487(8) .
C12 C13 1.398(7) .
C12 C30 1.390(8) .
C13 C14 1.483(8) .
C13 C27 1.396(8) .
C14 C15 1.378(8) .
C14 C26 1.386(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.400(8) .
C17 C18 1.473(8) .
C17 C26 1.387(8) .
C18 C19 1.421(7) .
C18 C23 1.410(7) .
C19 C20 1.363(8) .
C19 C25 1.520(7) .
C20 H20 0.9300 .
C20 C21 1.387(8) .
C21 H21 0.9300 .
C21 C22 1.405(9) .
C22 C23 1.343(9) .
C22 C24 1.491(8) .
C23 H23 0.9300 .
C24 Cd3A 2.857(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C27 C28 1.351(8) .
C28 C29 1.381(8) .
C28 C31 1.514(8) .
C29 H29 0.9300 .
C29 C30 1.367(8) .
C30 H30 0.9300 .
C32 C33 1.514(7) .
C33 C34 1.397(8) .
C33 C41 1.375(9) .
C34 C35 1.477(8) .
C34 C38 1.392(7) .
C35 C36 1.376(8) .
C35 C37 1.401(8) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 H38 0.9300 .
C38 C39 1.381(8) .
C39 C40 1.401(8) .
C39 C42 1.493(7) .
C40 H40 0.9300 .
C40 C41 1.369(8) .
C41 H41 0.9300 .
O21 C43 1.16(2) .
C43 N3 1.38(3) .
C43 C46 1.36(3) .
N3 C44 1.36(2) .
N3 C45 1.43(3) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
O22 H22A 0.8923 .
O22 H22B 0.8554 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 O23 1.506(17) .
C50 C47 1.509(19) .
O23 C49 1.487(17) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C48 1.540(17) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
Cd3A O24 1.400(18) .
Cd3A H24A 2.0673 .
Cd3A H24B 2.1051 .
O24 H24A 0.8705 .
O24 H24B 0.8872 .
O25 H25A 0.8381 .
O25 H25B 0.8663 .
O26 H26A 0.8869 .
O26 H26B 0.8604 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cd1 O3 C10 O5 17.7(10) . . . .
Cd1 O3 C10 C4 -163.8(4) . . . .
Cd1 O14 C11 O6 16.1(11) . . . .
Cd1 O14 C11 C12 -163.8(4) . . . .
Cd1 O16 C32 O19 -20.3(10) . . . .
Cd1 O16 C32 C33 163.3(4) . . . .
Cd1 N1 C15 C14 176.7(4) 6_565 . . .
Cd1 N1 C16 C17 -176.6(4) 6_565 . . .
Cd2 O5 C10 O3 15.4(10) . . . .
Cd2 O5 C10 C4 -163.2(4) . . . .
Cd2 O6 C11 O14 14.7(11) . . . .
Cd2 O6 C11 C12 -165.4(4) . . . .
Cd2 O9 C25 O10 -15.7(10) . . . .
Cd2 O9 C25 C19 166.0(4) . . . .
Cd2 N2 C1 C2 175.8(4) 6_566 . . .
Cd2 N2 C36 C35 -176.4(4) 6_566 . . .
Cd3 O1 C9 O2 -1.2(7) 3_556 . . .
Cd3 O1 C9 C7 177.4(6) 3_556 . . .
Cd3 O2 C9 O1 1.2(8) 3_556 . . .
Cd3 O2 C9 C7 -177.4(6) 3_556 . . .
Cd3 O7 C24 O8 2.5(9) . . . .
Cd3 O7 C24 C22 -178.5(7) . . . .
Cd3 O8 C24 O7 -2.8(10) . . . .
Cd3 O8 C24 C22 178.2(6) . . . .
Cd3 O12 C31 Cd4 -120.2(6) 6_566 . . 5_565
Cd3 O12 C31 O13 -124.5(6) 6_566 . . .
Cd3 O12 C31 C28 55.4(10) 6_566 . . .
Cd4 O1 C9 Cd3 -122.2(9) 4 . . 3_556
Cd4 O1 C9 O2 -123.4(7) 4 . . .
Cd4 O1 C9 C7 55.2(12) 4 . . .
Cd4 O10 C25 O9 158.7(5) . . . .
Cd4 O10 C25 C19 -23.0(8) . . . .
Cd4 O11 C47 C50 -96(2) . . . .
Cd4 O11 C48 C49 97(2) . . . .
Cd4 O12 C31 O13 -4.3(7) 5_565 . . .
Cd4 O12 C31 C28 175.7(6) 5_565 . . .
Cd4 O13 C31 O12 4.3(7) 5_565 . . .
Cd4 O13 C31 C28 -175.6(6) 5_565 . . .
Cd4 O17 C42 O18 -6.4(7) 7_556 . . .
Cd4 O17 C42 C39 175.1(6) 7_556 . . .
Cd4 O18 C42 O17 6.7(7) 7_556 . . .
Cd4 O18 C42 C39 -174.9(5) 7_556 . . .
O6 C11 C12 C13 27.6(10) . . . .
O6 C11 C12 C30 -148.2(6) . . . .
O14 C11 C12 C13 -152.5(6) . . . .
O14 C11 C12 C30 31.7(9) . . . .
O16 C32 C33 C34 -46.6(9) . . . .
O16 C32 C33 C41 127.1(7) . . . .
O19 C32 C33 C34 136.7(7) . . . .
O19 C32 C33 C41 -49.6(9) . . . .
N1 C16 C17 C18 175.1(5) . . . .
N1 C16 C17 C26 -0.5(9) . . . .
N2 C1 C2 C3 -173.0(5) . . . .
N2 C1 C2 C37 0.3(9) . . . .
C1 N2 C36 C35 -0.1(9) . . . .
C1 C2 C3 C4 -133.3(6) . . . .
C1 C2 C3 C8 49.4(8) . . . .
C1 C2 C37 C35 1.0(8) . . . .
C2 C3 C4 C5 -174.8(6) . . . .
C2 C3 C4 C10 9.5(10) . . . .
C2 C3 C8 C7 178.9(6) . . . .
C3 C2 C37 C35 174.1(5) . . . .
C3 C4 C5 C6 -4.0(9) . . . .
C3 C4 C10 O3 30.7(9) . . . .
C3 C4 C10 O5 -150.5(6) . . . .
C4 C3 C8 C7 1.4(9) . . . .
C4 C5 C6 C7 1.5(10) . . . .
C5 C4 C10 O3 -145.0(6) . . . .
C5 C4 C10 O5 33.7(8) . . . .
C5 C6 C7 C8 2.4(10) . . . .
C5 C6 C7 C9 -179.7(6) . . . .
C6 C7 C8 C3 -3.9(10) . . . .
C6 C7 C9 O1 27.4(10) . . . .
C6 C7 C9 O2 -154.0(7) . . . .
C8 C3 C4 C5 2.5(9) . . . .
C8 C3 C4 C10 -173.2(6) . . . .
C8 C7 C9 O1 -154.8(7) . . . .
C8 C7 C9 O2 23.8(10) . . . .
C9 C7 C8 C3 178.3(6) . . . .
C10 C4 C5 C6 172.1(6) . . . .
C11 C12 C13 C14 7.6(10) . . . .
C11 C12 C13 C27 -173.6(6) . . . .
C11 C12 C30 C29 172.5(6) . . . .
C12 C13 C14 C15 -130.3(7) . . . .
C12 C13 C14 C26 57.0(9) . . . .
C12 C13 C27 C28 1.4(10) . . . .
C13 C12 C30 C29 -3.4(10) . . . .
C13 C14 C15 N1 -172.3(5) . . . .
C13 C14 C26 C17 171.4(5) . . . .
C13 C27 C28 C29 -3.6(11) . . . .
C13 C27 C28 C31 177.2(6) . . . .
C14 C13 C27 C28 -179.7(6) . . . .
C15 N1 C16 C17 0.0(9) . . . .
C15 C14 C26 C17 -1.4(8) . . . .
C16 N1 C15 C14 -0.2(9) . . . .
C16 C17 C18 C19 129.3(6) . . . .
C16 C17 C18 C23 -55.1(9) . . . .
C16 C17 C26 C14 1.3(8) . . . .
C17 C18 C19 C20 179.9(6) . . . .
C17 C18 C19 C25 -1.5(10) . . . .
C17 C18 C23 C22 179.9(7) . . . .
C18 C17 C26 C14 -174.2(5) . . . .
C18 C19 C20 C21 -1.2(11) . . . .
C18 C19 C25 O9 -48.2(9) . . . .
C18 C19 C25 O10 133.3(6) . . . .
C19 C18 C23 C22 -4.1(10) . . . .
C19 C20 C21 C22 -2.0(11) . . . .
C20 C19 C25 O9 130.4(7) . . . .
C20 C19 C25 O10 -48.1(9) . . . .
C20 C21 C22 C23 2.0(11) . . . .
C20 C21 C22 C24 -175.2(7) . . . .
C21 C22 C23 C18 1.1(12) . . . .
C21 C22 C24 O7 -5.3(13) . . . .
C21 C22 C24 O8 173.7(8) . . . .
C21 C22 C24 Cd3A -91(2) . . . .
C23 C18 C19 C20 4.1(10) . . . .
C23 C18 C19 C25 -177.3(6) . . . .
C23 C22 C24 O7 177.4(8) . . . .
C23 C22 C24 O8 -3.6(12) . . . .
C23 C22 C24 Cd3A 91(2) . . . .
C24 C22 C23 C18 178.4(7) . . . .
C25 C19 C20 C21 -179.8(6) . . . .
C26 C14 C15 N1 0.9(9) . . . .
C26 C17 C18 C19 -55.4(9) . . . .
C26 C17 C18 C23 120.3(7) . . . .
C27 C13 C14 C15 51.0(8) . . . .
C27 C13 C14 C26 -121.8(6) . . . .
C27 C28 C29 C30 2.2(11) . . . .
C27 C28 C31 O12 -158.5(7) . . . .
C27 C28 C31 O13 21.4(10) . . . .
C28 C29 C30 C12 1.3(11) . . . .
C29 C28 C31 O12 22.3(10) . . . .
C29 C28 C31 O13 -157.8(7) . . . .
C30 C12 C13 C14 -176.7(6) . . . .
C30 C12 C13 C27 2.1(10) . . . .
C31 C28 C29 C30 -178.6(6) . . . .
C32 C33 C34 C35 -14.2(10) . . . .
C32 C33 C34 C38 171.6(6) . . . .
C32 C33 C41 C40 -171.5(7) . . . .
C33 C34 C35 C36 138.8(7) . . . .
C33 C34 C35 C37 -45.5(9) . . . .
C33 C34 C38 C39 -0.7(10) . . . .
C34 C33 C41 C40 2.4(11) . . . .
C34 C35 C36 N2 177.0(5) . . . .
C34 C35 C37 C2 -177.6(5) . . . .
C34 C38 C39 C40 3.0(11) . . . .
C34 C38 C39 C42 -179.7(6) . . . .
C35 C34 C38 C39 -175.0(6) . . . .
C36 N2 C1 C2 -0.8(9) . . . .
C36 C35 C37 C2 -1.7(8) . . . .
C37 C2 C3 C4 53.8(8) . . . .
C37 C2 C3 C8 -123.5(6) . . . .
C37 C35 C36 N2 1.3(9) . . . .
C38 C34 C35 C36 -47.2(9) . . . .
C38 C34 C35 C37 128.4(6) . . . .
C38 C39 C40 C41 -2.6(11) . . . .
C38 C39 C42 O17 -171.6(7) . . . .
C38 C39 C42 O18 9.9(11) . . . .
C39 C40 C41 C33 0.0(12) . . . .
C40 C39 C42 O17 5.6(11) . . . .
C40 C39 C42 O18 -172.9(7) . . . .
C41 C33 C34 C35 172.2(6) . . . .
C41 C33 C34 C38 -2.0(10) . . . .
C42 C39 C40 C41 -179.9(7) . . . .
O21 C43 N3 C44 -172.4(18) . . . .
O21 C43 N3 C45 10(3) . . . .
C46 C43 N3 C44 -5(3) . . . .
C46 C43 N3 C45 177.7(16) . . . .
C50 O23 C49 C48 -38(4) . . . .
O23 C50 C47 O11 -51(4) . . . .
O23 C49 C48 O11 47(3) . . . .
C47 O11 C48 C49 -65(3) . . . .
C47 C50 O23 C49 39(5) . . . .
C48 O11 C47 C50 70(3) . . . .
Cd3A O1 C9 O2 17.3(8) 3_556 . . .
Cd3A O1 C9 C7 -164.0(6) 3_556 . . .
Cd3A O2 C9 O1 -17.0(8) 3_556 . . .
Cd3A O2 C9 C7 164.4(7) 3_556 . . .
Cd3A O7 C24 O8 20.4(10) . . . .
Cd3A O7 C24 C22 -160.6(8) . . . .
Cd3A O8 C24 O7 -19.9(10) . . . .
Cd3A O8 C24 C22 161.1(8) . . . .
Cd3A O12 C31 Cd4 -109.0(4) 6_566 . . 5_565
Cd3A O12 C31 O13 -113.3(7) 6_566 . . .
Cd3A O12 C31 C28 66.6(8) 6_566 . . .
