#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211245.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_7211245
loop_
_publ_author_name
'Guo, Xianmin'
'Guo, Huadong'
'Zou, Hengye'
'Qi, Yanjuan'
'Chen, Ruizhan'
_publ_section_title
;
 Five new coordination polymers based on a semi-rigid dicarboxylic acid
 and versatile N-donor ligands: synthesis, characterization and properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9112
_journal_paper_doi               10.1039/c3ce41623b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C54 H42 Cd2 N4 O14'
_chemical_formula_sum            'C54 H42 Cd2 N4 O14'
_chemical_formula_weight         1195.72
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.7930(10)
_cell_angle_beta                 105.4210(10)
_cell_angle_gamma                99.0340(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9446(9)
_cell_length_b                   15.2526(12)
_cell_length_c                   16.0944(13)
_cell_measurement_reflns_used    9579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     2458.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13760
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                4341
_reflns_number_total             9579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41623b.txt
_cod_data_source_block           cncnc6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7211245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd2 Cd 0.57330(5) 0.42433(3) 0.07156(3) 0.02825(13) Uani 1 1 d .
Cd1 Cd 1.42647(5) 1.07572(3) -0.07153(3) 0.02795(13) Uani 1 1 d .
O9 O 1.6677(5) 1.3122(3) -0.8528(3) 0.0397(13) Uani 1 1 d .
O2 O 1.3317(5) 1.1883(3) -0.1477(3) 0.0421(14) Uani 1 1 d .
O12 O 0.3659(5) 0.6531(3) 0.0618(3) 0.0448(14) Uani 1 1 d .
O11 O 0.4331(5) 0.5244(3) 0.0603(3) 0.0347(12) Uani 1 1 d .
O5 O 1.5692(5) 0.9756(3) -0.0587(3) 0.0360(12) Uani 1 1 d .
O6 O 1.6317(5) 0.8470(3) -0.0620(3) 0.0386(13) Uani 1 1 d .
O2W O 0.3834(4) 0.3124(3) 0.0109(3) 0.0333(12) Uani 1 1 d .
O7 O 1.8037(5) 0.9379(3) -0.3847(3) 0.0436(14) Uani 1 1 d .
O4 O 1.1938(5) 1.5606(4) -0.6162(3) 0.0485(15) Uani 1 1 d .
O10 O 1.5671(5) 1.4068(4) -0.7876(3) 0.0487(15) Uani 1 1 d .
O1W O 1.6166(4) 1.1878(3) -0.0124(3) 0.0358(12) Uani 1 1 d .
O8 O 1.6328(5) 1.1591(4) -0.5196(4) 0.0556(17) Uani 1 1 d .
O3 O 1.3650(5) 1.3408(4) -0.4814(3) 0.0546(17) Uani 1 1 d .
O1 O 1.4357(5) 1.0929(4) -0.2108(3) 0.0478(14) Uani 1 1 d .
N3 N 1.0805(6) 0.8440(4) -0.1782(4) 0.0380(16) Uani 1 1 d .
C17 C 1.3357(6) 1.5796(5) -0.8273(4) 0.0272(16) Uani 1 1 d .
C23 C 1.6938(7) 1.0060(5) -0.1882(5) 0.0379(19) Uani 1 1 d .
H23 H 1.6829 1.0585 -0.1513 0.046 Uiso 1 1 calc R
N2 N 0.9146(6) 0.6549(4) 0.1759(4) 0.0384(16) Uani 1 1 d .
C43 C 0.8097(6) 0.5974(4) 0.1117(4) 0.0304(16) Uani 1 1 d .
H43 H 0.7723 0.6065 0.0561 0.037 Uiso 1 1 calc R
N1 N 0.7672(5) 0.5264(4) 0.1388(4) 0.0348(15) Uani 1 1 d .
N4 N 1.2314(5) 0.9732(4) -0.1362(4) 0.0393(16) Uani 1 1 d .
C54 C 1.1832(8) 0.8973(5) -0.1157(5) 0.046(2) Uani 1 1 d .
H54 H 1.2197 0.8842 -0.0620 0.055 Uiso 1 1 calc R
C22 C 1.6625(6) 0.9225(4) -0.1720(4) 0.0256(15) Uani 1 1 d .
C14 C 1.2475(7) 1.5620(5) -0.6861(4) 0.0328(18) Uani 1 1 d .
C30 C 1.7374(8) 1.1270(6) -0.4834(5) 0.042(2) Uani 1 1 d .
C4 C 1.3380(8) 1.3370(6) -0.3388(5) 0.049(2) Uani 1 1 d .
H4 H 1.3205 1.3954 -0.3316 0.059 Uiso 1 1 calc R
C25 C 1.7549(7) 0.9372(5) -0.3149(5) 0.0331(17) Uani 1 1 d .
C15 C 1.2808(7) 1.6484(5) -0.6983(4) 0.0349(18) Uani 1 1 d .
H15 H 1.2766 1.7006 -0.6574 0.042 Uiso 1 1 calc R
C48 C 1.0074(7) 0.7527(5) -0.0840(5) 0.042(2) Uani 1 1 d .
C20 C 0.3835(6) 0.5872(4) 0.0940(4) 0.0227(15) Uani 1 1 d .
C39 C 1.6621(7) 1.1613(5) -0.6628(5) 0.0405(19) Uani 1 1 d .
H39 H 1.6793 1.1027 -0.6714 0.049 Uiso 1 1 calc R
C8 C 1.2545(7) 1.3705(5) -0.5184(4) 0.0368(18) Uani 1 1 d .
C28 C 1.8213(7) 1.0180(5) -0.4118(4) 0.0361(18) Uani 1 1 d .
C26 C 1.7236(7) 0.8519(5) -0.3003(4) 0.0324(17) Uani 1 1 d .
H26 H 1.7333 0.7995 -0.3380 0.039 Uiso 1 1 calc R
C16 C 1.3195(7) 1.6567(4) -0.7698(4) 0.0319(17) Uani 1 1 d .
H16 H 1.3354 1.7142 -0.7807 0.038 Uiso 1 1 calc R
C2 C 1.3702(7) 1.2064(5) -0.2829(4) 0.0320(18) Uani 1 1 d .
C13 C 1.2797(6) 1.4492(4) -0.5495(4) 0.0324(17) Uani 1 1 d .
H13 H 1.3640 1.4788 -0.5432 0.039 Uiso 1 1 calc R
C45 C 0.9939(8) 0.7481(5) 0.0862(6) 0.048(2) Uani 1 1 d .
C3 C 1.3394(7) 1.2932(4) -0.2721(5) 0.0338(17) Uani 1 1 d .
H3 H 1.3202 1.3208 -0.2210 0.041 Uiso 1 1 calc R
C38 C 1.6598(7) 1.2091(5) -0.7264(5) 0.044(2) Uani 1 1 d .
H38 H 1.6775 1.1820 -0.7784 0.052 Uiso 1 1 calc R
C34 C 1.6379(8) 1.2041(6) -0.5857(5) 0.043(2) Uani 1 1 d .
C50 C 1.0560(7) 0.6897(6) 0.0415(5) 0.051(2) Uani 1 1 d .
H50 H 1.0934 0.6484 0.0688 0.061 Uiso 1 1 calc R
C12 C 1.1727(8) 1.4801(5) -0.5899(4) 0.044(2) Uani 1 1 d .
C27 C 1.6772(6) 0.8447(5) -0.2286(4) 0.0296(17) Uani 1 1 d .
H27 H 1.6560 0.7872 -0.2188 0.036 Uiso 1 1 calc R
C21 C 1.6191(7) 0.9136(5) -0.0951(5) 0.0330(18) Uani 1 1 d .
C33 C 1.9466(9) 1.0597(6) -0.4044(6) 0.068(3) Uani 1 1 d .
H33 H 2.0163 1.0354 -0.3804 0.082 Uiso 1 1 calc R
C24 C 1.7418(8) 1.0144(5) -0.2590(5) 0.045(2) Uani 1 1 d .
H24 H 1.7647 1.0721 -0.2681 0.053 Uiso 1 1 calc R
C37 C 1.6325(6) 1.2952(5) -0.7163(4) 0.0316(17) Uani 1 1 d .
C11 C 1.0502(7) 1.4402(7) -0.5975(6) 0.066(3) Uani 1 1 d .
H11 H 0.9803 1.4629 -0.6243 0.079 Uiso 1 1 calc R
C29 C 1.7182(8) 1.0534(5) -0.4508(5) 0.043(2) Uani 1 1 d .
H29 H 1.6341 1.0259 -0.4545 0.051 Uiso 1 1 calc R
C5 C 1.3622(7) 1.2952(5) -0.4151(5) 0.039(2) Uani 1 1 d .
C18 C 1.3066(7) 1.4926(5) -0.8128(4) 0.0348(18) Uani 1 1 d .
H18 H 1.3181 1.4409 -0.8505 0.042 Uiso 1 1 calc R
C47 C 0.9428(8) 0.8101(5) -0.0416(6) 0.055(2) Uani 1 1 d .
H47 H 0.9042 0.8507 -0.0694 0.066 Uiso 1 1 calc R
C19 C 1.2614(7) 1.4839(4) -0.7430(4) 0.0346(18) Uani 1 1 d .
H19 H 1.2400 1.4262 -0.7337 0.041 Uiso 1 1 calc R
C36 C 1.6032(8) 1.3345(5) -0.6396(4) 0.042(2) Uani 1 1 d .
H36 H 1.5784 1.3906 -0.6327 0.050 Uiso 1 1 calc R
C7 C 1.3957(7) 1.1666(5) -0.3590(5) 0.0371(19) Uani 1 1 d .
H7 H 1.4150 1.1087 -0.3659 0.045 Uiso 1 1 calc R
C52 C 1.0590(7) 0.8845(5) -0.2478(5) 0.046(2) Uani 1 1 d .
H52 H 0.9934 0.8624 -0.3028 0.055 Uiso 1 1 calc R
C40 C 1.6206(8) 1.3395(5) -0.7907(5) 0.0376(19) Uani 1 1 d .
C51 C 1.0125(8) 0.7548(5) -0.1745(5) 0.056(3) Uani 1 1 d .
H51A H 1.0556 0.7076 -0.1956 0.068 Uiso 1 1 calc R
H51B H 0.9241 0.7395 -0.2150 0.068 Uiso 1 1 calc R
C6 C 1.3938(7) 1.2096(5) -0.4268(5) 0.0411(19) Uani 1 1 d .
H6 H 1.4129 1.1821 -0.4781 0.049 Uiso 1 1 calc R
C42 C 0.9406(7) 0.6163(6) 0.2461(5) 0.048(2) Uani 1 1 d .
H42 H 1.0081 0.6408 0.2999 0.058 Uiso 1 1 calc R
C44 C 0.9840(8) 0.7457(5) 0.1775(5) 0.052(2) Uani 1 1 d .
H44A H 1.0709 0.7609 0.2201 0.062 Uiso 1 1 calc R
H44B H 0.9387 0.7920 0.1974 0.062 Uiso 1 1 calc R
C35 C 1.6117(8) 1.2885(6) -0.5729(5) 0.046(2) Uani 1 1 d .
H35 H 1.5992 1.3165 -0.5192 0.055 Uiso 1 1 calc R
C53 C 1.1527(7) 0.9621(5) -0.2196(5) 0.041(2) Uani 1 1 d .
H53 H 1.1622 1.0034 -0.2535 0.049 Uiso 1 1 calc R
C32 C 1.9669(9) 1.1380(7) -0.4333(6) 0.082(4) Uani 1 1 d .
H32 H 2.0514 1.1688 -0.4248 0.098 Uiso 1 1 calc R
C41 C 0.8508(8) 0.5364(6) 0.2232(5) 0.055(2) Uani 1 1 d .
H41 H 0.8461 0.4955 0.2579 0.066 Uiso 1 1 calc R
C1 C 1.3779(6) 1.1577(5) -0.2096(4) 0.0297(17) Uani 1 1 d .
C31 C 1.8623(8) 1.1714(7) -0.4748(6) 0.068(3) Uani 1 1 d .
H31 H 1.8762 1.2226 -0.4964 0.082 Uiso 1 1 calc R
C10 C 1.0311(8) 1.3654(8) -0.5649(7) 0.088(4) Uani 1 1 d .
H10 H 0.9469 1.3386 -0.5684 0.106 Uiso 1 1 calc R
C46 C 0.9362(7) 0.8067(6) 0.0421(6) 0.053(2) Uani 1 1 d .
H46 H 0.8916 0.8449 0.0697 0.064 Uiso 1 1 calc R
C49 C 1.0632(8) 0.6917(5) -0.0417(5) 0.050(2) Uani 1 1 d .
H49 H 1.1055 0.6521 -0.0701 0.061 Uiso 1 1 calc R
C9 C 1.1295(8) 1.3289(6) -0.5280(6) 0.062(3) Uani 1 1 d .
H9 H 1.1126 1.2761 -0.5094 0.074 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cd2 O2W 174.87(17) . .
N1 Cd2 O11 100.63(19) . .
O2W Cd2 O11 83.46(16) . .
N1 Cd2 O10 89.76(19) . 1_446
O2W Cd2 O10 86.68(17) . 1_446
O11 Cd2 O10 96.46(17) . 1_446
N1 Cd2 O11 86.94(18) . 2_665
O2W Cd2 O11 97.35(16) . 2_665
O11 Cd2 O11 71.61(18) . 2_665
O10 Cd2 O11 166.76(19) 1_446 2_665
N1 Cd2 O9 88.26(18) . 1_446
O2W Cd2 O9 86.65(15) . 1_446
O11 Cd2 O9 149.07(15) . 1_446
O10 Cd2 O9 53.66(18) 1_446 1_446
O11 Cd2 O9 138.92(17) 2_665 1_446
N1 Cd2 O12 94.81(19) . 2_665
O2W Cd2 O12 85.60(17) . 2_665
O11 Cd2 O12 121.29(15) . 2_665
O10 Cd2 O12 140.17(18) 1_446 2_665
O11 Cd2 O12 52.99(15) 2_665 2_665
O9 Cd2 O12 86.89(16) 1_446 2_665
N4 Cd1 O1W 175.14(18) . .
N4 Cd1 O1 91.49(19) . .
O1W Cd1 O1 85.51(17) . .
N4 Cd1 O5 101.0(2) . .
O1W Cd1 O5 83.09(17) . .
O1 Cd1 O5 96.14(18) . .
N4 Cd1 O5 85.36(18) . 2_875
O1W Cd1 O5 98.44(17) . 2_875
O1 Cd1 O5 166.40(19) . 2_875
O5 Cd1 O5 71.58(19) . 2_875
N4 Cd1 O6 94.3(2) . 2_875
O1W Cd1 O6 85.70(16) . 2_875
O1 Cd1 O6 140.90(17) . 2_875
O5 Cd1 O6 120.43(15) . 2_875
O5 Cd1 O6 52.66(15) 2_875 2_875
N4 Cd1 O2 88.84(18) . .
O1W Cd1 O2 86.30(16) . .
O1 Cd1 O2 54.18(18) . .
O5 Cd1 O2 149.25(16) . .
O5 Cd1 O2 138.76(17) 2_875 .
O6 Cd1 O2 87.27(15) 2_875 .
N4 Cd1 C1 90.98(19) . .
O1W Cd1 C1 84.61(17) . .
O1 Cd1 C1 26.9(2) . .
O5 Cd1 C1 122.55(19) . .
O5 Cd1 C1 165.9(2) 2_875 .
O6 Cd1 C1 114.22(19) 2_875 .
O2 Cd1 C1 27.28(19) . .
C40 O9 Cd2 88.7(5) . 1_664
C1 O2 Cd1 86.9(4) . .
C20 O12 Cd2 89.7(4) . 2_665
C20 O11 Cd2 152.4(4) . .
C20 O11 Cd2 94.3(4) . 2_665
Cd2 O11 Cd2 108.39(18) . 2_665
C21 O5 Cd1 150.1(4) . .
C21 O5 Cd1 96.6(4) . 2_875
Cd1 O5 Cd1 108.42(19) . 2_875
C21 O6 Cd1 91.6(4) . 2_875
C25 O7 C28 119.3(6) . .
C12 O4 C14 119.8(6) . .
C40 O10 Cd2 95.8(5) . 1_664
C30 O8 C34 118.4(6) . .
C8 O3 C5 117.7(6) . .
C1 O1 Cd1 95.4(4) . .
C54 N3 C52 106.4(6) . .
C54 N3 C51 124.4(6) . .
C52 N3 C51 129.0(6) . .
C18 C17 C16 119.6(6) . .
C18 C17 C20 118.7(6) . 1_664
C16 C17 C20 121.6(6) . 1_664
C22 C23 C24 121.4(7) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C43 N2 C42 106.9(6) . .
C43 N2 C44 128.4(6) . .
C42 N2 C44 124.5(6) . .
N1 C43 N2 110.3(6) . .
N1 C43 H43 124.8 . .
N2 C43 H43 124.8 . .
C43 N1 C41 107.3(6) . .
C43 N1 Cd2 125.5(4) . .
C41 N1 Cd2 126.2(5) . .
C54 N4 C53 103.1(6) . .
C54 N4 Cd1 130.3(5) . .
C53 N4 Cd1 124.5(4) . .
N3 C54 N4 113.4(6) . .
N3 C54 H54 123.3 . .
N4 C54 H54 123.3 . .
C23 C22 C27 118.6(6) . .
C23 C22 C21 121.9(6) . .
C27 C22 C21 119.4(6) . .
C15 C14 C19 120.9(6) . .
C15 C14 O4 114.7(7) . .
C19 C14 O4 124.3(6) . .
C29 C30 O8 118.5(7) . .
C29 C30 C31 120.2(8) . .
O8 C30 C31 121.2(7) . .
C5 C4 C3 120.6(8) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C24 C25 O7 124.2(6) . .
C24 C25 C26 120.2(6) . .
O7 C25 C26 115.5(7) . .
C16 C15 C14 119.8(7) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C47 C48 C49 119.3(7) . .
C47 C48 C51 119.7(8) . .
C49 C48 C51 120.9(8) . .
O12 C20 O11 122.4(6) . .
O12 C20 C17 118.3(6) . 1_446
O11 C20 C17 119.2(5) . 1_446
C34 C39 C38 117.2(7) . .
C34 C39 H39 121.4 . .
C38 C39 H39 121.4 . .
C9 C8 O3 125.5(7) . .
C9 C8 C13 120.3(7) . .
O3 C8 C13 114.2(6) . .
C33 C28 C29 119.6(7) . .
C33 C28 O7 117.6(7) . .
C29 C28 O7 122.6(6) . .
C25 C26 C27 119.7(7) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C15 C16 C17 120.3(6) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C7 C2 C3 119.5(6) . .
C7 C2 C1 120.0(7) . .
C3 C2 C1 120.5(6) . .
C12 C13 C8 116.8(6) . .
C12 C13 H13 121.6 . .
C8 C13 H13 121.6 . .
C50 C45 C46 117.4(8) . .
C50 C45 C44 121.9(8) . .
C46 C45 C44 120.6(8) . .
C4 C3 C2 118.9(7) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C39 C38 C37 122.8(7) . .
C39 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
C35 C34 C39 121.9(6) . .
C35 C34 O8 117.1(7) . .
C39 C34 O8 120.9(8) . .
C49 C50 C45 121.5(8) . .
C49 C50 H50 119.2 . .
C45 C50 H50 119.2 . .
C11 C12 C13 122.7(7) . .
C11 C12 O4 118.5(7) . .
C13 C12 O4 118.5(7) . .
C22 C27 C26 120.6(6) . .
C22 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
O6 C21 O5 118.2(6) . .
O6 C21 C22 122.0(7) . .
O5 C21 C22 119.8(6) . .
C28 C33 C32 119.0(8) . .
C28 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C25 C24 C23 119.5(7) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C38 C37 C36 118.4(6) . .
C38 C37 C40 120.0(7) . .
C36 C37 C40 121.2(7) . .
C12 C11 C10 118.3(8) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C30 C29 C28 121.3(7) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.3 . .
C4 C5 C6 121.5(6) . .
C4 C5 O3 120.6(7) . .
C6 C5 O3 117.8(7) . .
C19 C18 C17 119.7(7) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C46 C47 C48 119.6(8) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C18 C19 C14 119.5(6) . .
C18 C19 H19 120.3 . .
C14 C19 H19 120.3 . .
C35 C36 C37 119.0(7) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
C2 C7 C6 122.2(7) . .
C2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C53 C52 N3 105.4(6) . .
C53 C52 H52 127.3 . .
N3 C52 H52 127.3 . .
O9 C40 O10 121.4(7) . .
O9 C40 C37 120.6(7) . .
O10 C40 C37 117.9(7) . .
N3 C51 C48 114.0(6) . .
N3 C51 H51A 108.7 . .
C48 C51 H51A 108.7 . .
N3 C51 H51B 108.7 . .
C48 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C5 C6 C7 117.3(7) . .
C5 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C41 C42 N2 107.8(7) . .
C41 C42 H42 126.1 . .
N2 C42 H42 126.1 . .
N2 C44 C45 111.6(6) . .
N2 C44 H44A 109.3 . .
C45 C44 H44A 109.3 . .
N2 C44 H44B 109.3 . .
C45 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C34 C35 C36 120.5(7) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C52 C53 N4 111.7(6) . .
C52 C53 H53 124.2 . .
N4 C53 H53 124.2 . .
C31 C32 C33 120.9(8) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C42 C41 N1 107.6(7) . .
C42 C41 H41 126.2 . .
N1 C41 H41 126.2 . .
O1 C1 O2 123.4(6) . .
O1 C1 C2 118.6(7) . .
O2 C1 C2 117.9(7) . .
O1 C1 Cd1 57.7(3) . .
O2 C1 Cd1 65.8(3) . .
C2 C1 Cd1 172.6(5) . .
C32 C31 C30 118.8(7) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C11 C10 C9 122.6(8) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C47 C46 C45 122.0(8) . .
C47 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C50 C49 C48 120.2(8) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C10 C9 C8 119.3(7) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 N1 2.257(5) .
Cd2 O2W 2.292(4) .
Cd2 O11 2.330(5) .
Cd2 O10 2.357(5) 1_446
Cd2 O11 2.407(4) 2_665
Cd2 O9 2.506(5) 1_446
Cd2 O12 2.516(5) 2_665
Cd1 N4 2.266(5) .
Cd1 O1W 2.295(4) .
Cd1 O1 2.340(5) .
Cd1 O5 2.353(5) .
Cd1 O5 2.387(4) 2_875
Cd1 O6 2.502(5) 2_875
Cd1 O2 2.518(5) .
Cd1 C1 2.756(6) .
O9 C40 1.264(9) .
O9 Cd2 2.506(5) 1_664
O2 C1 1.265(8) .
O12 C20 1.246(7) .
O12 Cd2 2.516(5) 2_665
O11 C20 1.263(7) .
O11 Cd2 2.407(4) 2_665
O5 C21 1.273(8) .
O5 Cd1 2.387(4) 2_875
O6 C21 1.257(7) .
O6 Cd1 2.502(5) 2_875
O7 C25 1.367(8) .
O7 C28 1.390(8) .
O4 C12 1.390(8) .
O4 C14 1.403(8) .
O10 C40 1.257(9) .
O10 Cd2 2.357(5) 1_664
O8 C30 1.355(9) .
O8 C34 1.397(8) .
O3 C8 1.390(8) .
O3 C5 1.402(7) .
O1 C1 1.254(9) .
N3 C54 1.298(8) .
N3 C52 1.380(8) .
N3 C51 1.467(8) .
C17 C18 1.401(8) .
C17 C16 1.393(9) .
C17 C20 1.512(8) 1_664
C23 C22 1.365(8) .
C23 C24 1.398(9) .
C23 H23 0.9300 .
N2 C43 1.344(7) .
N2 C42 1.372(8) .
N2 C44 1.463(8) .
C43 N1 1.319(8) .
C43 H43 0.9300 .
N1 C41 1.381(8) .
N4 C54 1.341(8) .
N4 C53 1.346(8) .
C54 H54 0.9300 .
C22 C27 1.387(9) .
C22 C21 1.465(9) .
C14 C15 1.381(9) .
C14 C19 1.389(9) .
C30 C29 1.352(9) .
C30 C31 1.383(10) .
C4 C5 1.365(11) .
C4 C3 1.382(9) .
C4 H4 0.9300 .
C25 C24 1.367(10) .
C25 C26 1.379(9) .
C15 C16 1.353(9) .
C15 H15 0.9300 .
C48 C47 1.384(11) .
C48 C49 1.394(10) .
C48 C51 1.479(10) .
C20 C17 1.512(8) 1_446
C39 C34 1.380(10) .
C39 C38 1.380(9) .
C39 H39 0.9300 .
C8 C9 1.367(10) .
C8 C13 1.416(8) .
C28 C33 1.380(10) .
C28 C29 1.386(10) .
C26 C27 1.397(8) .
C26 H26 0.9300 .
C16 H16 0.9300 .
C2 C7 1.362(10) .
C2 C3 1.402(9) .
C2 C1 1.518(8) .
C13 C12 1.386(9) .
C13 H13 0.9300 .
C45 C50 1.393(11) .
C45 C46 1.387(10) .
C45 C44 1.510(11) .
C3 H3 0.9300 .
C38 C37 1.376(10) .
C38 H38 0.9300 .
C34 C35 1.346(11) .
C50 C49 1.368(10) .
C50 H50 0.9300 .
C12 C11 1.343(10) .
C27 H27 0.9300 .
C33 C32 1.380(11) .
C33 H33 0.9300 .
C24 H24 0.9300 .
C37 C36 1.389(9) .
C37 C40 1.486(9) .
C11 C10 1.368(11) .
C11 H11 0.9300 .
C29 H29 0.9300 .
C5 C6 1.387(10) .
C18 C19 1.366(9) .
C18 H18 0.9300 .
C47 C46 1.380(11) .
C47 H47 0.9300 .
C19 H19 0.9300 .
C36 C35 1.397(9) .
C36 H36 0.9300 .
C7 C6 1.389(9) .
C7 H7 0.9300 .
C52 C53 1.339(9) .
C52 H52 0.9300 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C6 H6 0.9300 .
C42 C41 1.349(10) .
C42 H42 0.9300 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C35 H35 0.9300 .
C53 H53 0.9300 .
C32 C31 1.395(12) .
C32 H32 0.9300 .
C41 H41 0.9300 .
C31 H31 0.9300 .
C10 C9 1.347(11) .
C10 H10 0.9300 .
C46 H46 0.9300 .
C49 H49 0.9300 .
C9 H9 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Cd1 O2 C1 -94.4(4) . .
O1W Cd1 O2 C1 85.4(4) . .
O1 Cd1 O2 C1 -1.7(4) . .
O5 Cd1 O2 C1 15.5(6) . .
O5 Cd1 O2 C1 -176.0(4) 2_875 .
O6 Cd1 O2 C1 171.3(4) 2_875 .
N1 Cd2 O11 C20 -60.4(9) . .
O2W Cd2 O11 C20 116.4(9) . .
O10 Cd2 O11 C20 30.5(9) 1_446 .
O11 Cd2 O11 C20 -143.6(10) 2_665 .
O9 Cd2 O11 C20 44.2(10) 1_446 .
O12 Cd2 O11 C20 -162.8(8) 2_665 .
N1 Cd2 O11 Cd2 83.1(2) . 2_665
O2W Cd2 O11 Cd2 -100.0(2) . 2_665
O10 Cd2 O11 Cd2 174.1(2) 1_446 2_665
O11 Cd2 O11 Cd2 0.0 2_665 2_665
O9 Cd2 O11 Cd2 -172.2(2) 1_446 2_665
O12 Cd2 O11 Cd2 -19.2(3) 2_665 2_665
N4 Cd1 O5 C21 64.0(9) . .
O1W Cd1 O5 C21 -113.4(9) . .
O1 Cd1 O5 C21 -28.7(9) . .
O5 Cd1 O5 C21 145.3(10) 2_875 .
O6 Cd1 O5 C21 165.7(9) 2_875 .
O2 Cd1 O5 C21 -42.7(11) . .
C1 Cd1 O5 C21 -34.3(10) . .
N4 Cd1 O5 Cd1 -81.3(2) . 2_875
O1W Cd1 O5 Cd1 101.3(2) . 2_875
O1 Cd1 O5 Cd1 -174.0(2) . 2_875
O5 Cd1 O5 Cd1 0.0 2_875 2_875
O6 Cd1 O5 Cd1 20.4(3) 2_875 2_875
O2 Cd1 O5 Cd1 172.0(2) . 2_875
C1 Cd1 O5 Cd1 -179.62(19) . 2_875
N4 Cd1 O1 C1 89.2(4) . .
O1W Cd1 O1 C1 -86.9(4) . .
O5 Cd1 O1 C1 -169.5(4) . .
O5 Cd1 O1 C1 165.5(7) 2_875 .
O6 Cd1 O1 C1 -9.4(6) 2_875 .
O2 Cd1 O1 C1 1.7(4) . .
C42 N2 C43 N1 1.4(9) . .
C44 N2 C43 N1 -173.4(7) . .
N2 C43 N1 C41 -2.1(9) . .
N2 C43 N1 Cd2 167.0(5) . .
O2W Cd2 N1 C43 166(2) . .
O11 Cd2 N1 C43 -51.4(6) . .
O10 Cd2 N1 C43 -147.9(6) 1_446 .
O11 Cd2 N1 C43 19.2(6) 2_665 .
O9 Cd2 N1 C43 158.4(6) 1_446 .
O12 Cd2 N1 C43 71.7(6) 2_665 .
O2W Cd2 N1 C41 -27(3) . .
O11 Cd2 N1 C41 115.6(7) . .
O10 Cd2 N1 C41 19.1(7) 1_446 .
O11 Cd2 N1 C41 -173.7(7) 2_665 .
O9 Cd2 N1 C41 -34.6(7) 1_446 .
O12 Cd2 N1 C41 -121.3(7) 2_665 .
O1W Cd1 N4 C54 -165(2) . .
O1 Cd1 N4 C54 143.4(7) . .
O5 Cd1 N4 C54 46.9(7) . .
O5 Cd1 N4 C54 -23.3(7) 2_875 .
O6 Cd1 N4 C54 -75.3(7) 2_875 .
O2 Cd1 N4 C54 -162.5(7) . .
C1 Cd1 N4 C54 170.3(7) . .
O1W Cd1 N4 C53 35(3) . .
O1 Cd1 N4 C53 -17.1(7) . .
O5 Cd1 N4 C53 -113.7(7) . .
O5 Cd1 N4 C53 176.1(7) 2_875 .
O6 Cd1 N4 C53 124.2(7) 2_875 .
O2 Cd1 N4 C53 37.0(7) . .
C1 Cd1 N4 C53 9.8(7) . .
C52 N3 C54 N4 2.1(10) . .
C51 N3 C54 N4 177.0(7) . .
C53 N4 C54 N3 -2.2(9) . .
Cd1 N4 C54 N3 -165.8(5) . .
C24 C23 C22 C27 -1.1(11) . .
C24 C23 C22 C21 176.5(7) . .
C12 O4 C14 C15 -171.4(6) . .
C12 O4 C14 C19 11.9(11) . .
C34 O8 C30 C29 -152.4(8) . .
C34 O8 C30 C31 31.5(12) . .
C28 O7 C25 C24 -11.6(11) . .
C28 O7 C25 C26 171.4(6) . .
C19 C14 C15 C16 4.3(11) . .
O4 C14 C15 C16 -172.5(6) . .
Cd2 O12 C20 O11 8.4(7) 2_665 .
Cd2 O12 C20 C17 -167.6(5) 2_665 1_446
Cd2 O11 C20 O12 136.8(7) . .
Cd2 O11 C20 O12 -8.8(7) 2_665 .
Cd2 O11 C20 C17 -47.2(12) . 1_446
Cd2 O11 C20 C17 167.2(5) 2_665 1_446
C5 O3 C8 C9 -30.3(12) . .
C5 O3 C8 C13 151.5(7) . .
C25 O7 C28 C33 117.5(8) . .
C25 O7 C28 C29 -66.7(9) . .
C24 C25 C26 C27 0.6(11) . .
O7 C25 C26 C27 177.8(6) . .
C14 C15 C16 C17 -5.0(11) . .
C18 C17 C16 C15 2.6(11) . .
C20 C17 C16 C15 -177.8(6) 1_664 .
C9 C8 C13 C12 -0.5(11) . .
O3 C8 C13 C12 177.9(6) . .
C5 C4 C3 C2 2.0(12) . .
C7 C2 C3 C4 -1.2(11) . .
C1 C2 C3 C4 177.6(6) . .
C34 C39 C38 C37 -1.2(12) . .
C38 C39 C34 C35 0.7(12) . .
C38 C39 C34 O8 177.2(7) . .
C30 O8 C34 C35 -127.0(8) . .
C30 O8 C34 C39 56.4(11) . .
C46 C45 C50 C49 1.8(10) . .
C44 C45 C50 C49 179.3(7) . .
C8 C13 C12 C11 1.9(12) . .
C8 C13 C12 O4 176.0(6) . .
C14 O4 C12 C11 -118.6(9) . .
C14 O4 C12 C13 67.0(9) . .
C23 C22 C27 C26 0.3(10) . .
C21 C22 C27 C26 -177.3(6) . .
C25 C26 C27 C22 -0.1(11) . .
Cd1 O6 C21 O5 -9.7(6) 2_875 .
Cd1 O6 C21 C22 168.9(6) 2_875 .
Cd1 O5 C21 O6 -136.8(7) . .
Cd1 O5 C21 O6 10.2(7) 2_875 .
Cd1 O5 C21 C22 44.6(13) . .
Cd1 O5 C21 C22 -168.4(5) 2_875 .
C23 C22 C21 O6 -155.6(7) . .
C27 C22 C21 O6 21.9(10) . .
C23 C22 C21 O5 22.9(11) . .
C27 C22 C21 O5 -159.5(6) . .
C29 C28 C33 C32 2.3(13) . .
O7 C28 C33 C32 178.2(8) . .
O7 C25 C24 C23 -178.3(7) . .
C26 C25 C24 C23 -1.4(12) . .
C22 C23 C24 C25 1.7(12) . .
C39 C38 C37 C36 -1.4(11) . .
C39 C38 C37 C40 -174.8(7) . .
C13 C12 C11 C10 -0.8(14) . .
O4 C12 C11 C10 -174.9(8) . .
O8 C30 C29 C28 -179.1(7) . .
C31 C30 C29 C28 -3.0(13) . .
C33 C28 C29 C30 1.3(12) . .
O7 C28 C29 C30 -174.4(7) . .
C3 C4 C5 C6 -2.5(13) . .
C3 C4 C5 O3 -178.0(7) . .
C8 O3 C5 C4 -57.3(10) . .
C8 O3 C5 C6 127.1(8) . .
C16 C17 C18 C19 0.7(10) . .
C20 C17 C18 C19 -179.0(6) 1_664 .
C49 C48 C47 C46 0.8(11) . .
C51 C48 C47 C46 178.8(7) . .
C17 C18 C19 C14 -1.4(11) . .
C15 C14 C19 C18 -1.0(12) . .
O4 C14 C19 C18 175.4(6) . .
C38 C37 C36 C35 4.5(11) . .
C40 C37 C36 C35 177.8(7) . .
C3 C2 C7 C6 0.7(11) . .
C1 C2 C7 C6 -178.0(6) . .
C54 N3 C52 C53 -1.0(9) . .
C51 N3 C52 C53 -175.7(8) . .
Cd2 O9 C40 O10 -6.6(7) 1_664 .
Cd2 O9 C40 C37 176.2(6) 1_664 .
Cd2 O10 C40 O9 7.1(8) 1_664 .
Cd2 O10 C40 C37 -175.7(5) 1_664 .
C38 C37 C40 O9 -18.8(10) . .
C36 C37 C40 O9 168.0(7) . .
C38 C37 C40 O10 164.0(7) . .
C36 C37 C40 O10 -9.2(10) . .
C54 N3 C51 C48 37.1(12) . .
C52 N3 C51 C48 -149.2(8) . .
C47 C48 C51 N3 62.5(10) . .
C49 C48 C51 N3 -119.5(8) . .
C4 C5 C6 C7 2.0(12) . .
O3 C5 C6 C7 177.6(6) . .
C2 C7 C6 C5 -1.1(11) . .
C43 N2 C42 C41 -0.2(9) . .
C44 N2 C42 C41 174.9(7) . .
C43 N2 C44 C45 -38.9(11) . .
C42 N2 C44 C45 147.2(8) . .
C50 C45 C44 N2 -59.8(10) . .
C46 C45 C44 N2 117.6(7) . .
C39 C34 C35 C36 2.5(13) . .
O8 C34 C35 C36 -174.2(7) . .
C37 C36 C35 C34 -5.1(12) . .
N3 C52 C53 N4 -0.3(10) . .
C54 N4 C53 C52 1.4(10) . .
Cd1 N4 C53 C52 166.3(6) . .
C28 C33 C32 C31 -4.3(15) . .
N2 C42 C41 N1 -1.1(10) . .
C43 N1 C41 C42 1.9(10) . .
Cd2 N1 C41 C42 -167.0(6) . .
Cd1 O1 C1 O2 -3.4(8) . .
Cd1 O1 C1 C2 172.6(5) . .
Cd1 O2 C1 O1 3.1(7) . .
Cd1 O2 C1 C2 -172.8(5) . .
C7 C2 C1 O1 16.1(10) . .
C3 C2 C1 O1 -162.6(7) . .
C7 C2 C1 O2 -167.8(7) . .
C3 C2 C1 O2 13.5(10) . .
C7 C2 C1 Cd1 74(4) . .
C3 C2 C1 Cd1 -105(4) . .
N4 Cd1 C1 O1 -91.3(4) . .
O1W Cd1 C1 O1 90.7(4) . .
O5 Cd1 C1 O1 12.4(5) . .
O5 Cd1 C1 O1 -166.1(6) 2_875 .
O6 Cd1 C1 O1 173.5(4) 2_875 .
O2 Cd1 C1 O1 -176.9(7) . .
N4 Cd1 C1 O2 85.6(4) . .
O1W Cd1 C1 O2 -92.4(4) . .
O1 Cd1 C1 O2 176.9(7) . .
O5 Cd1 C1 O2 -170.6(4) . .
O5 Cd1 C1 O2 10.8(10) 2_875 .
O6 Cd1 C1 O2 -9.6(4) 2_875 .
N4 Cd1 C1 C2 -153(4) . .
O1W Cd1 C1 C2 29(4) . .
O1 Cd1 C1 C2 -62(4) . .
O5 Cd1 C1 C2 -49(4) . .
O5 Cd1 C1 C2 132(4) 2_875 .
O6 Cd1 C1 C2 112(4) 2_875 .
O2 Cd1 C1 C2 121(4) . .
C33 C32 C31 C30 2.7(16) . .
C29 C30 C31 C32 0.9(14) . .
O8 C30 C31 C32 177.0(9) . .
C12 C11 C10 C9 -2.0(17) . .
C48 C47 C46 C45 0.9(11) . .
C50 C45 C46 C47 -2.1(10) . .
C44 C45 C46 C47 -179.6(7) . .
C45 C50 C49 C48 -0.3(11) . .
C47 C48 C49 C50 -1.1(10) . .
C51 C48 C49 C50 -179.0(7) . .
C11 C10 C9 C8 3.3(17) . .
O3 C8 C9 C10 179.8(9) . .
C13 C8 C9 C10 -2.0(14) . .
