#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212035.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_7212035
loop_
_publ_author_name
'Chen, Lei'
'Xu, Guang-Juan'
'Shao, Kui-Zhan'
'Zhao, Ya-Hui'
'Yang, Guang-Sheng'
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Xu, Hong-Bin'
'Su, Zhong-Min'
_publ_section_title
;
 pH-dependent self-assembly of divalent metals with a new ligand
 containing polycarboxylate: syntheses, crystal structures, luminescent
 and magnetic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2157
_journal_paper_doi               10.1039/b918647f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C62 H51 Cd3 N6 O18.50'
_chemical_formula_sum            'C62 H51 Cd3 N6 O18.5'
_chemical_formula_weight         1513.29
_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                98.7220(10)
_cell_angle_beta                 97.5150(10)
_cell_angle_gamma                93.2990(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1950(10)
_cell_length_b                   12.6310(10)
_cell_length_c                   14.2990(10)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     1445.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7340
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0223
_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)+(0.0223P)²+0.9171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                4524
_reflns_number_total             5007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918647f.txt
_cod_data_source_block           complex-2
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C62 H51 Cd3 N6 O18.50'
_cod_database_code               7212035
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
Cd1 Cd 1.5000 0.0000 0.0000 0.02925(7) Uani 1 2 d S
Cd2 Cd 0.50547(2) -0.310745(13) 0.440048(11) 0.02368(6) Uani 1 1 d .
C1 C 1.4246(3) 0.20405(19) 0.04257(17) 0.0278(5) Uani 1 1 d .
C2 C 1.3879(3) 0.31931(18) 0.06169(17) 0.0269(5) Uani 1 1 d .
C3 C 1.4320(3) 0.37997(19) 0.15203(17) 0.0289(5) Uani 1 1 d .
H3 H 1.4928 0.3508 0.2001 0.035 Uiso 1 1 calc R
C4 C 1.4224(3) 0.54817(19) 0.26960(17) 0.0291(5) Uani 1 1 d .
C5 C 1.3852(3) 0.48405(18) 0.17037(16) 0.0268(5) Uani 1 1 d .
C6 C 1.3010(3) 0.5291(2) 0.09738(17) 0.0328(6) Uani 1 1 d .
H6 H 1.2704 0.5991 0.1097 0.039 Uiso 1 1 calc R
C7 C 1.2622(3) 0.4704(2) 0.00613(17) 0.0335(6) Uani 1 1 d .
C8 C 1.3034(3) 0.36458(19) -0.01097(17) 0.0312(6) Uani 1 1 d .
H8 H 1.2741 0.3240 -0.0714 0.037 Uiso 1 1 calc R
C9 C 1.1536(3) 0.6187(2) -0.05976(18) 0.0358(6) Uani 1 1 d .
H9A H 1.2586 0.6614 -0.0445 0.043 Uiso 1 1 calc R
H9B H 1.0895 0.6372 -0.0080 0.043 Uiso 1 1 calc R
C10 C 1.0621(3) 0.6418(2) -0.15186(18) 0.0325(6) Uani 1 1 d .
C11 C 0.9689(4) 0.7291(2) -0.15067(19) 0.0411(7) Uani 1 1 d .
H11 H 0.9702 0.7762 -0.0938 0.049 Uiso 1 1 calc R
C12 C 0.8732(3) 0.7480(2) -0.23293(19) 0.0396(6) Uani 1 1 d .
H12 H 0.8112 0.8075 -0.2305 0.047 Uiso 1 1 calc R
C13 C 0.8687(3) 0.6799(2) -0.31824(17) 0.0309(6) Uani 1 1 d .
C14 C 0.9683(4) 0.5948(2) -0.3203(2) 0.0477(8) Uani 1 1 d .
H14 H 0.9705 0.5495 -0.3777 0.057 Uiso 1 1 calc R
C15 C 1.0649(4) 0.5762(2) -0.2380(2) 0.0496(8) Uani 1 1 d .
H15 H 1.1318 0.5191 -0.2410 0.060 Uiso 1 1 calc R
C16 C 0.7512(3) 0.6923(2) -0.40430(18) 0.0317(6) Uani 1 1 d .
C17 C 1.1601(3) -0.0146(2) 0.0887(2) 0.0396(6) Uani 1 1 d .
H17 H 1.1427 0.0430 0.0560 0.048 Uiso 1 1 calc R
C18 C 1.0383(3) -0.0468(2) 0.1385(2) 0.0408(7) Uani 1 1 d .
H18 H 0.9420 -0.0113 0.1388 0.049 Uiso 1 1 calc R
C19 C 1.0598(3) -0.1324(2) 0.18819(17) 0.0288(5) Uani 1 1 d .
C20 C 1.2078(3) -0.1799(2) 0.18521(19) 0.0357(6) Uani 1 1 d .
H20 H 1.2295 -0.2365 0.2184 0.043 Uiso 1 1 calc R
C21 C 1.3228(3) -0.1431(2) 0.13293(19) 0.0361(6) Uani 1 1 d .
H21 H 1.4203 -0.1771 0.1312 0.043 Uiso 1 1 calc R
C22 C 0.9342(3) -0.1687(2) 0.24448(17) 0.0289(5) Uani 1 1 d .
C23 C 0.9417(3) -0.2647(2) 0.2803(2) 0.0399(7) Uani 1 1 d .
H23 H 1.0253 -0.3092 0.2674 0.048 Uiso 1 1 calc R
C24 C 0.8251(3) -0.2941(2) 0.3349(2) 0.0415(7) Uani 1 1 d .
H24 H 0.8337 -0.3583 0.3588 0.050 Uiso 1 1 calc R
C25 C 0.6926(3) -0.1438(2) 0.3194(2) 0.0430(7) Uani 1 1 d .
H25 H 0.6063 -0.1015 0.3321 0.052 Uiso 1 1 calc R
C26 C 0.8044(3) -0.1080(2) 0.2650(2) 0.0415(7) Uani 1 1 d .
H26 H 0.7926 -0.0433 0.2421 0.050 Uiso 1 1 calc R
C27 C 0.3125(4) -0.0886(2) 0.4334(2) 0.0478(8) Uani 1 1 d .
H27 H 0.3971 -0.0720 0.3993 0.057 Uiso 1 1 calc R
C28 C 0.1939(4) -0.0164(2) 0.4442(2) 0.0483(8) Uani 1 1 d .
H28 H 0.2002 0.0464 0.4180 0.058 Uiso 1 1 calc R
C29 C 0.0663(3) -0.03731(18) 0.49390(17) 0.0271(5) Uani 1 1 d .
C30 C 0.0683(4) -0.1311(2) 0.5308(2) 0.0492(8) Uani 1 1 d .
H30 H -0.0145 -0.1493 0.5656 0.059 Uiso 1 1 calc R
C31 C 0.1921(4) -0.1991(2) 0.5168(2) 0.0517(8) Uani 1 1 d .
H31 H 0.1896 -0.2620 0.5431 0.062 Uiso 1 1 calc R
N1 N 1.3013(3) -0.06118(16) 0.08464(15) 0.0322(5) Uani 1 1 d .
N2 N 0.7003(3) -0.23487(17) 0.35507(15) 0.0321(5) Uani 1 1 d .
N3 N 0.3144(2) -0.17977(16) 0.46800(14) 0.0302(5) Uani 1 1 d .
O1 O 1.5299(2) 0.16858(14) 0.09990(13) 0.0395(4) Uani 1 1 d .
O2 O 1.3498(2) 0.14498(13) -0.03165(12) 0.0317(4) Uani 1 1 d .
O3 O 1.5210(2) 0.51565(14) 0.33104(12) 0.0396(4) Uani 1 1 d .
O4 O 1.3544(2) 0.63448(14) 0.28735(12) 0.0401(5) Uani 1 1 d .
O5 O 1.1802(3) 0.50796(14) -0.07022(13) 0.0482(5) Uani 1 1 d .
O6 O 0.7409(2) 0.62174(14) -0.47736(12) 0.0400(4) Uani 1 1 d .
O7 O 0.6639(2) 0.77062(15) -0.40283(13) 0.0431(5) Uani 1 1 d .
O1W O 0.3506(2) -0.40979(14) 0.52622(14) 0.0344(4) Uani 1 1 d D
O2W O 0.5021(4) 0.0788(2) 0.2882(2) 0.1069(11) Uani 1 1 d D
H2A H 0.4531 0.1237 0.3284 0.160 Uiso 1 1 d RD
H2B H 0.5903 0.1215 0.2813 0.160 Uiso 1 1 d RD
O3W O 0.7626(14) 0.1497(11) 0.2404(9) 0.102(4) Uani 0.25 1 d P
H1A H 0.309(3) -0.4745(12) 0.4959(16) 0.051(9) Uiso 1 1 d D
H1B H 0.396(4) -0.426(2) 0.5823(11) 0.067(11) Uiso 1 1 d D
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 Cd1 N1 180.00(13) . 2_855
N1 Cd1 O2 91.41(7) . .
N1 Cd1 O2 88.59(7) 2_855 .
N1 Cd1 O2 88.59(7) . 2_855
N1 Cd1 O2 91.41(7) 2_855 2_855
O2 Cd1 O2 180.00(12) . 2_855
N1 Cd1 O1 90.66(7) . .
N1 Cd1 O1 89.34(7) 2_855 .
O2 Cd1 O1 56.06(6) . .
O2 Cd1 O1 123.94(6) 2_855 .
N1 Cd1 O1 89.34(7) . 2_855
N1 Cd1 O1 90.66(7) 2_855 2_855
O2 Cd1 O1 123.94(6) . 2_855
O2 Cd1 O1 56.06(6) 2_855 2_855
O1 Cd1 O1 180.00(10) . 2_855
N1 Cd1 C1 88.07(7) . 2_855
N1 Cd1 C1 91.93(7) 2_855 2_855
O2 Cd1 C1 151.93(7) . 2_855
O2 Cd1 C1 28.07(7) 2_855 2_855
O1 Cd1 C1 151.99(7) . 2_855
O1 Cd1 C1 28.01(7) 2_855 2_855
O1W Cd2 O4 98.88(7) . 1_445
O1W Cd2 N3 84.74(7) . .
O4 Cd2 N3 88.10(6) 1_445 .
O1W Cd2 N2 169.03(7) . .
O4 Cd2 N2 83.87(7) 1_445 .
N3 Cd2 N2 106.03(7) . .
O1W Cd2 O6 85.68(6) . 1_546
O4 Cd2 O6 132.16(6) 1_445 1_546
N3 Cd2 O6 139.62(7) . 1_546
N2 Cd2 O6 84.65(7) . 1_546
O1W Cd2 O7 86.01(7) . 1_546
O4 Cd2 O7 172.79(6) 1_445 1_546
N3 Cd2 O7 87.07(7) . 1_546
N2 Cd2 O7 92.32(7) . 1_546
O6 Cd2 O7 53.15(6) 1_546 1_546
O1W Cd2 O3 86.61(6) . 1_445
O4 Cd2 O3 53.51(6) 1_445 1_445
N3 Cd2 O3 138.63(6) . 1_445
N2 Cd2 O3 86.55(7) . 1_445
O6 Cd2 O3 79.56(6) 1_546 1_445
O7 Cd2 O3 132.54(6) 1_546 1_445
O1 C1 O2 121.7(2) . .
O1 C1 C2 119.5(2) . .
O2 C1 C2 118.7(2) . .
C8 C2 C3 119.9(2) . .
C8 C2 C1 119.3(2) . .
C3 C2 C1 120.8(2) . .
C5 C3 C2 119.9(2) . .
C5 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
O3 C4 O4 121.9(2) . .
O3 C4 C5 119.5(2) . .
O4 C4 C5 118.6(2) . .
C3 C5 C6 119.9(2) . .
C3 C5 C4 120.5(2) . .
C6 C5 C4 119.6(2) . .
C7 C6 C5 120.4(2) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O5 C7 C6 124.6(2) . .
O5 C7 C8 115.9(2) . .
C6 C7 C8 119.4(2) . .
C2 C8 C7 120.3(2) . .
C2 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
O5 C9 C10 108.9(2) . .
O5 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
O5 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C11 C10 C15 118.5(2) . .
C11 C10 C9 119.6(2) . .
C15 C10 C9 121.9(2) . .
C10 C11 C12 121.0(2) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 120.9(2) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 118.0(2) . .
C12 C13 C16 121.2(2) . .
C14 C13 C16 120.7(2) . .
C13 C14 C15 121.1(3) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C10 C15 C14 120.4(3) . .
C10 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
O7 C16 O6 121.1(2) . .
O7 C16 C13 120.5(2) . .
O6 C16 C13 118.4(2) . .
N1 C17 C18 123.8(2) . .
N1 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C17 C18 C19 119.8(2) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 116.5(2) . .
C20 C19 C22 121.6(2) . .
C18 C19 C22 121.9(2) . .
C21 C20 C19 120.0(2) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
N1 C21 C20 123.4(2) . .
N1 C21 H21 118.3 . .
C20 C21 H21 118.3 . .
C26 C22 C23 116.6(2) . .
C26 C22 C19 121.7(2) . .
C23 C22 C19 121.7(2) . .
C24 C23 C22 119.9(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
N2 C24 C23 123.3(2) . .
N2 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
N2 C25 C26 124.1(3) . .
N2 C25 H25 117.9 . .
C26 C25 H25 117.9 . .
C25 C26 C22 119.7(3) . .
C25 C26 H26 120.2 . .
C22 C26 H26 120.2 . .
N3 C27 C28 124.6(2) . .
N3 C27 H27 117.7 . .
C28 C27 H27 117.7 . .
C29 C28 C27 119.9(3) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 115.8(2) . .
C30 C29 C29 122.2(3) . 2_556
C28 C29 C29 121.9(3) . 2_556
C29 C30 C31 120.6(3) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
N3 C31 C30 123.8(3) . .
N3 C31 H31 118.1 . .
C30 C31 H31 118.1 . .
C17 N1 C21 116.6(2) . .
C17 N1 Cd1 121.19(17) . .
C21 N1 Cd1 122.21(17) . .
C25 N2 C24 116.4(2) . .
C25 N2 Cd2 127.12(17) . .
C24 N2 Cd2 116.32(16) . .
C27 N3 C31 115.3(2) . .
C27 N3 Cd2 124.93(17) . .
C31 N3 Cd2 119.63(17) . .
C1 O1 Cd1 90.50(14) . .
C1 O2 Cd1 91.63(14) . .
C4 O3 Cd2 88.45(14) . 1_665
C4 O4 Cd2 95.69(14) . 1_665
C7 O5 C9 117.99(19) . .
C16 O6 Cd2 94.60(15) . 1_564
C16 O7 Cd2 90.55(15) . 1_564
Cd2 O1W H1A 115.5(18) . .
Cd2 O1W H1B 120(2) . .
H1A O1W H1B 100.9(14) . .
H2A O2W H2B 100.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.317(2) .
Cd1 N1 2.317(2) 2_855
Cd1 O2 2.3319(17) .
Cd1 O2 2.3319(17) 2_855
Cd1 O1 2.3581(17) .
Cd1 O1 2.3581(17) 2_855
Cd1 C1 2.683(2) 2_855
Cd2 O1W 2.3213(18) .
Cd2 O4 2.3484(17) 1_445
Cd2 N3 2.3686(19) .
Cd2 N2 2.372(2) .
Cd2 O6 2.3963(18) 1_546
Cd2 O7 2.4845(18) 1_546
Cd2 O3 2.5103(17) 1_445
C1 O1 1.260(3) .
C1 O2 1.263(3) .
C1 C2 1.495(3) .
C2 C8 1.387(3) .
C2 C3 1.390(3) .
C3 C5 1.387(3) .
C3 H3 0.9300 .
C4 O3 1.247(3) .
C4 O4 1.260(3) .
C4 C5 1.507(3) .
C5 C6 1.388(3) .
C6 C7 1.387(3) .
C6 H6 0.9300 .
C7 O5 1.367(3) .
C7 C8 1.391(3) .
C8 H8 0.9300 .
C9 O5 1.416(3) .
C9 C10 1.505(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.376(4) .
C10 C15 1.380(4) .
C11 C12 1.386(4) .
C11 H11 0.9300 .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 C14 1.386(4) .
C13 C16 1.494(3) .
C14 C15 1.388(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O7 1.253(3) .
C16 O6 1.256(3) .
C17 N1 1.332(3) .
C17 C18 1.376(4) .
C17 H17 0.9300 .
C18 C19 1.388(4) .
C18 H18 0.9300 .
C19 C20 1.387(3) .
C19 C22 1.480(3) .
C20 C21 1.379(3) .
C20 H20 0.9300 .
C21 N1 1.336(3) .
C21 H21 0.9300 .
C22 C26 1.383(3) .
C22 C23 1.387(4) .
C23 C24 1.380(4) .
C23 H23 0.9300 .
C24 N2 1.337(3) .
C24 H24 0.9300 .
C25 N2 1.329(3) .
C25 C26 1.377(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 N3 1.320(3) .
C27 C28 1.378(4) .
C27 H27 0.9300 .
C28 C29 1.373(3) .
C28 H28 0.9300 .
C29 C30 1.369(4) .
C29 C29 1.489(4) 2_556
C30 C31 1.382(4) .
C30 H30 0.9300 .
C31 N3 1.325(3) .
C31 H31 0.9300 .
O3 Cd2 2.5103(17) 1_665
O4 Cd2 2.3484(17) 1_665
O6 Cd2 2.3963(18) 1_564
O7 Cd2 2.4845(18) 1_564
O1W H1A 0.891(10) .
O1W H1B 0.896(10) .
O2W H2A 0.8948 .
O2W H2B 0.9011 .
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
O1 C1 C2 C8 164.9(2) . .
O2 C1 C2 C8 -14.4(3) . .
O1 C1 C2 C3 -17.5(4) . .
O2 C1 C2 C3 163.2(2) . .
C8 C2 C3 C5 2.7(4) . .
C1 C2 C3 C5 -174.8(2) . .
C2 C3 C5 C6 -2.9(4) . .
C2 C3 C5 C4 176.0(2) . .
O3 C4 C5 C3 13.1(4) . .
O4 C4 C5 C3 -168.1(2) . .
O3 C4 C5 C6 -168.0(2) . .
O4 C4 C5 C6 10.8(4) . .
C3 C5 C6 C7 0.4(4) . .
C4 C5 C6 C7 -178.5(2) . .
C5 C6 C7 O5 -179.8(3) . .
C5 C6 C7 C8 2.2(4) . .
C3 C2 C8 C7 -0.1(4) . .
C1 C2 C8 C7 177.5(2) . .
O5 C7 C8 C2 179.5(2) . .
C6 C7 C8 C2 -2.4(4) . .
O5 C9 C10 C11 155.7(3) . .
O5 C9 C10 C15 -22.5(4) . .
C15 C10 C11 C12 3.3(4) . .
C9 C10 C11 C12 -175.0(3) . .
C10 C11 C12 C13 0.0(5) . .
C11 C12 C13 C14 -2.9(4) . .
C11 C12 C13 C16 172.7(3) . .
C12 C13 C14 C15 2.5(4) . .
C16 C13 C14 C15 -173.1(3) . .
C11 C10 C15 C14 -3.6(5) . .
C9 C10 C15 C14 174.7(3) . .
C13 C14 C15 C10 0.7(5) . .
C12 C13 C16 O7 6.1(4) . .
C14 C13 C16 O7 -178.4(3) . .
C12 C13 C16 O6 -173.1(2) . .
C14 C13 C16 O6 2.4(4) . .
N1 C17 C18 C19 0.0(5) . .
C17 C18 C19 C20 0.9(4) . .
C17 C18 C19 C22 178.7(3) . .
C18 C19 C20 C21 -1.4(4) . .
C22 C19 C20 C21 -179.2(2) . .
C19 C20 C21 N1 1.1(4) . .
C20 C19 C22 C26 165.6(2) . .
C18 C19 C22 C26 -12.0(4) . .
C20 C19 C22 C23 -13.7(4) . .
C18 C19 C22 C23 168.6(3) . .
C26 C22 C23 C24 -1.3(4) . .
C19 C22 C23 C24 178.0(3) . .
C22 C23 C24 N2 1.0(5) . .
N2 C25 C26 C22 0.1(5) . .
C23 C22 C26 C25 0.8(4) . .
C19 C22 C26 C25 -178.5(3) . .
N3 C27 C28 C29 -0.1(5) . .
C27 C28 C29 C30 0.7(4) . .
C27 C28 C29 C29 -178.9(3) . 2_556
C28 C29 C30 C31 -0.5(5) . .
C29 C29 C30 C31 179.1(3) 2_556 .
C29 C30 C31 N3 -0.2(5) . .
C18 C17 N1 C21 -0.5(4) . .
C18 C17 N1 Cd1 -179.4(2) . .
C20 C21 N1 C17 -0.1(4) . .
C20 C21 N1 Cd1 178.8(2) . .
N1 Cd1 N1 C17 -123(100) 2_855 .
O2 Cd1 N1 C17 5.7(2) . .
O2 Cd1 N1 C17 -174.3(2) 2_855 .
O1 Cd1 N1 C17 61.7(2) . .
O1 Cd1 N1 C17 -118.3(2) 2_855 .
C1 Cd1 N1 C17 -146.3(2) 2_855 .
N1 Cd1 N1 C21 58(100) 2_855 .
O2 Cd1 N1 C21 -173.2(2) . .
O2 Cd1 N1 C21 6.8(2) 2_855 .
O1 Cd1 N1 C21 -117.1(2) . .
O1 Cd1 N1 C21 62.9(2) 2_855 .
C1 Cd1 N1 C21 34.9(2) 2_855 .
C26 C25 N2 C24 -0.5(4) . .
C26 C25 N2 Cd2 -175.3(2) . .
C23 C24 N2 C25 0.0(4) . .
C23 C24 N2 Cd2 175.3(2) . .
O1W Cd2 N2 C25 -176.5(3) . .
O4 Cd2 N2 C25 78.4(2) 1_445 .
N3 Cd2 N2 C25 -7.9(2) . .
O6 Cd2 N2 C25 -148.2(2) 1_546 .
O7 Cd2 N2 C25 -95.5(2) 1_546 .
O3 Cd2 N2 C25 132.0(2) 1_445 .
O1W Cd2 N2 C24 8.8(5) . .
O4 Cd2 N2 C24 -96.40(19) 1_445 .
N3 Cd2 N2 C24 177.35(19) . .
O6 Cd2 N2 C24 37.08(19) 1_546 .
O7 Cd2 N2 C24 89.73(19) 1_546 .
O3 Cd2 N2 C24 -42.75(19) 1_445 .
C28 C27 N3 C31 -0.7(5) . .
C28 C27 N3 Cd2 175.1(2) . .
C30 C31 N3 C27 0.8(5) . .
C30 C31 N3 Cd2 -175.2(3) . .
O1W Cd2 N3 C27 -176.1(2) . .
O4 Cd2 N3 C27 -77.0(2) 1_445 .
N2 Cd2 N3 C27 6.0(2) . .
O6 Cd2 N3 C27 106.9(2) 1_546 .
O7 Cd2 N3 C27 97.6(2) 1_546 .
O3 Cd2 N3 C27 -97.3(2) 1_445 .
O1W Cd2 N3 C31 -0.5(2) . .
O4 Cd2 N3 C31 98.6(2) 1_445 .
N2 Cd2 N3 C31 -178.4(2) . .
O6 Cd2 N3 C31 -77.5(2) 1_546 .
O7 Cd2 N3 C31 -86.8(2) 1_546 .
O3 Cd2 N3 C31 78.3(2) 1_445 .
O2 C1 O1 Cd1 2.9(2) . .
C2 C1 O1 Cd1 -176.34(19) . .
N1 Cd1 O1 C1 -92.87(15) . .
N1 Cd1 O1 C1 87.13(15) 2_855 .
O2 Cd1 O1 C1 -1.61(13) . .
O2 Cd1 O1 C1 178.39(13) 2_855 .
O1 Cd1 O1 C1 -133(100) 2_855 .
C1 Cd1 O1 C1 180.0 2_855 .
O1 C1 O2 Cd1 -2.9(2) . .
C2 C1 O2 Cd1 176.32(19) . .
N1 Cd1 O2 C1 91.45(14) . .
N1 Cd1 O2 C1 -88.55(14) 2_855 .
O2 Cd1 O2 C1 179(100) 2_855 .
O1 Cd1 O2 C1 1.61(13) . .
O1 Cd1 O2 C1 -178.39(13) 2_855 .
C1 Cd1 O2 C1 180.0 2_855 .
O4 C4 O3 Cd2 -6.2(2) . 1_665
C5 C4 O3 Cd2 172.5(2) . 1_665
O3 C4 O4 Cd2 6.7(3) . 1_665
C5 C4 O4 Cd2 -172.07(19) . 1_665
C6 C7 O5 C9 9.6(4) . .
C8 C7 O5 C9 -172.4(2) . .
C10 C9 O5 C7 179.9(2) . .
O7 C16 O6 Cd2 -8.2(2) . 1_564
C13 C16 O6 Cd2 171.00(19) . 1_564
O6 C16 O7 Cd2 7.8(2) . 1_564
C13 C16 O7 Cd2 -171.3(2) . 1_564
