#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210729.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_7210729
loop_
_publ_author_name
'Zhang, Shu-Quan'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Luo, Jun-Hua'
'Hong, Mao-Chun'
_publ_section_title
;
 pH modulated assembly in the mixed-ligand system Cd(ii)--dpstc--phen:
 structural diversity and luminescent properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3992
_journal_paper_doi               10.1039/c3ce27108k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C40 H31 Cd2 N4 O14.5 S'
_chemical_formula_weight         1056.55
_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                110.429(7)
_cell_angle_beta                 95.307(6)
_cell_angle_gamma                91.644(6)
_cell_formula_units_Z            2
_cell_length_a                   10.905(5)
_cell_length_b                   13.194(7)
_cell_length_c                   14.970(8)
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2506
_cell_volume                     2005.5(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ω
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15581
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.6533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                7048
_reflns_number_total             9042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27108k.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2005.5(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H31 Cd2 N4 O14.50 S'
_cod_database_code               7210729
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 0.07892(3) -0.00973(3) 0.61082(3) 0.03012(12) Uani 1 1 d .
S1 S -0.37363(11) 0.49271(10) 0.70088(11) 0.0358(3) Uani 1 1 d .
O1 O -0.0130(4) 0.2526(4) 0.5378(3) 0.0535(11) Uani 1 1 d .
N1 N 0.2649(4) 0.0826(4) 0.6069(3) 0.0391(11) Uani 1 1 d .
C1 C -0.0620(5) 0.1997(4) 0.5800(4) 0.0345(11) Uani 1 1 d .
Cd2 Cd 0.08591(3) 0.04417(3) 0.89242(3) 0.03395(12) Uani 1 1 d .
O2 O -0.0706(4) 0.0967(3) 0.5534(3) 0.0409(9) Uani 1 1 d .
N2 N 0.2490(4) -0.1191(4) 0.6193(3) 0.0389(10) Uani 1 1 d .
C2 C -0.1279(4) 0.2639(4) 0.6662(4) 0.0288(10) Uani 1 1 d .
O3 O 0.0654(3) 0.1530(3) 0.7355(3) 0.0400(9) Uani 1 1 d .
N3 N 0.2855(4) 0.1066(4) 0.8744(4) 0.0451(12) Uani 1 1 d .
C3 C -0.0266(5) 0.1775(4) 0.7816(4) 0.0354(11) Uani 1 1 d .
O4 O -0.0494(4) 0.1482(4) 0.8497(3) 0.0500(11) Uani 1 1 d .
N4 N 0.2288(4) -0.0800(4) 0.9062(4) 0.0438(11) Uani 1 1 d .
C4 C -0.1162(5) 0.2521(4) 0.7560(4) 0.0316(11) Uani 1 1 d .
O5 O -0.0966(3) 0.9517(3) 0.9004(3) 0.0411(9) Uani 1 1 d .
C5 C -0.1814(5) 0.3157(5) 0.8283(4) 0.0414(13) Uani 1 1 d .
H5 H -0.1721 0.3082 0.8881 0.050 Uiso 1 1 calc R
O6 O -0.1088(4) 0.8203(3) 0.9605(3) 0.0485(10) Uani 1 1 d .
C6 C -0.2603(5) 0.3901(4) 0.8132(4) 0.0411(13) Uani 1 1 d .
H6 H -0.3045 0.4319 0.8617 0.049 Uiso 1 1 calc R
O7 O 0.0465(3) 0.9015(3) 0.7440(3) 0.0438(9) Uani 1 1 d .
C7 C -0.2715(4) 0.4004(4) 0.7238(4) 0.0319(11) Uani 1 1 d .
O8 O -0.1001(4) 0.9160(3) 0.6376(3) 0.0429(9) Uani 1 1 d .
C8 C -0.2065(4) 0.3389(4) 0.6518(4) 0.0322(11) Uani 1 1 d .
H8 H -0.2153 0.3476 0.5926 0.039 Uiso 1 1 calc R
O9 O -0.4346(4) 0.4426(3) 0.6054(3) 0.0487(10) Uani 1 1 d .
C9 C -0.1177(4) 0.8550(4) 0.8905(4) 0.0344(11) Uani 1 1 d .
O10 O -0.4464(3) 0.5311(3) 0.7808(3) 0.0507(11) Uani 1 1 d .
C10 C -0.1590(4) 0.7719(4) 0.7927(4) 0.0289(10) Uani 1 1 d .
C11 C -0.0588(5) 0.8757(4) 0.6983(4) 0.0344(11) Uani 1 1 d .
C12 C -0.1376(4) 0.7834(4) 0.7059(4) 0.0301(10) Uani 1 1 d .
C13 C -0.1829(5) 0.7040(4) 0.6198(4) 0.0358(12) Uani 1 1 d .
H13 H -0.1657 0.7115 0.5627 0.043 Uiso 1 1 calc R
C14 C -0.2531(5) 0.6135(4) 0.6169(4) 0.0370(12) Uani 1 1 d .
H14 H -0.2834 0.5609 0.5586 0.044 Uiso 1 1 calc R
C15 C -0.2771(4) 0.6032(4) 0.7016(4) 0.0333(11) Uani 1 1 d .
C16 C -0.2305(4) 0.6804(4) 0.7897(4) 0.0322(11) Uani 1 1 d .
H16 H -0.2468 0.6713 0.8464 0.039 Uiso 1 1 calc R
C17 C 0.2711(6) 0.1796(5) 0.6009(5) 0.0516(16) Uani 1 1 d .
H17 H 0.1978 0.2123 0.5955 0.062 Uiso 1 1 calc R
C18 C 0.3818(7) 0.2362(6) 0.6022(6) 0.065(2) Uani 1 1 d .
H18 H 0.3821 0.3047 0.5977 0.078 Uiso 1 1 calc R
C19 C 0.4887(6) 0.1890(6) 0.6103(5) 0.065(2) Uani 1 1 d .
H19 H 0.5634 0.2257 0.6118 0.078 Uiso 1 1 calc R
C20 C 0.4883(5) 0.0843(6) 0.6165(4) 0.0545(17) Uani 1 1 d .
C21 C 0.5968(5) 0.0279(7) 0.6235(5) 0.064(2) Uani 1 1 d U
H21 H 0.6740 0.0607 0.6253 0.076 Uiso 1 1 calc R
C22 C 0.5881(7) -0.0710(7) 0.6275(6) 0.0669(19) Uani 1 1 d U
H22 H 0.6599 -0.1063 0.6315 0.080 Uiso 1 1 calc R
C23 C 0.4736(6) -0.1241(6) 0.6260(5) 0.0555(18) Uani 1 1 d .
C24 C 0.4608(7) -0.2281(7) 0.6296(5) 0.069(2) Uani 1 1 d .
H24 H 0.5311 -0.2656 0.6327 0.083 Uiso 1 1 calc R
C25 C 0.3470(8) -0.2768(7) 0.6288(6) 0.069(2) Uani 1 1 d .
H25 H 0.3387 -0.3464 0.6306 0.083 Uiso 1 1 calc R
C26 C 0.2443(6) -0.2162(5) 0.6250(5) 0.0512(15) Uani 1 1 d .
H26 H 0.1672 -0.2470 0.6267 0.061 Uiso 1 1 calc R
C27 C 0.3632(5) -0.0730(5) 0.6202(4) 0.0419(13) Uani 1 1 d .
C28 C 0.3690(5) 0.0352(5) 0.6144(4) 0.0411(13) Uani 1 1 d .
C29 C 0.3129(6) 0.2014(6) 0.8653(5) 0.0561(17) Uani 1 1 d .
H29 H 0.2506 0.2478 0.8645 0.067 Uiso 1 1 calc R
C30 C 0.4345(7) 0.2323(7) 0.8567(5) 0.069(2) Uani 1 1 d .
H30 H 0.4521 0.2994 0.8517 0.083 Uiso 1 1 calc R
C31 C 0.5246(7) 0.1657(8) 0.8557(5) 0.072(2) Uani 1 1 d .
H31 H 0.6045 0.1859 0.8487 0.087 Uiso 1 1 calc R
C32 C 0.4996(5) 0.0665(7) 0.8650(5) 0.060(2) Uani 1 1 d .
C33 C 0.5905(6) -0.0102(9) 0.8663(5) 0.075(3) Uani 1 1 d .
H33 H 0.6720 0.0057 0.8595 0.090 Uiso 1 1 calc R
C34 C 0.5599(6) -0.1042(8) 0.8771(5) 0.076(3) Uani 1 1 d .
H34 H 0.6210 -0.1520 0.8766 0.092 Uiso 1 1 calc R
C35 C 0.4384(6) -0.1334(6) 0.8893(5) 0.0557(17) Uani 1 1 d .
C36 C 0.4048(7) -0.2291(7) 0.9035(5) 0.066(2) Uani 1 1 d .
H36 H 0.4630 -0.2797 0.9020 0.080 Uiso 1 1 calc R
C37 C 0.2888(7) -0.2481(6) 0.9192(6) 0.071(2) Uani 1 1 d .
H37 H 0.2658 -0.3120 0.9282 0.086 Uiso 1 1 calc R
C38 C 0.2026(6) -0.1709(6) 0.9220(6) 0.0628(19) Uani 1 1 d .
H38 H 0.1233 -0.1837 0.9355 0.075 Uiso 1 1 calc R
C39 C 0.3448(5) -0.0603(5) 0.8907(4) 0.0448(14) Uani 1 1 d .
C40 C 0.3752(5) 0.0374(6) 0.8755(4) 0.0441(14) Uani 1 1 d .
O11 O -0.0631(8) 0.6146(7) 0.9702(7) 0.157(3) Uani 1 1 d U
H11A H -0.0702 0.6886 0.9885 0.188 Uiso 1 1 d R
H11B H -0.0252 0.5968 0.9142 0.188 Uiso 1 1 d R
O12 O 0.0461(11) 0.4708(9) 0.5832(9) 0.218(5) Uani 1 1 d U
H12A H 0.0812 0.4112 0.5765 0.262 Uiso 1 1 d R
H12B H -0.0179 0.4559 0.5335 0.262 Uiso 1 1 d R
O13 O -0.4183(13) 0.4855(11) 1.0646(10) 0.257(6) Uani 1 1 d U
H13A H -0.4145 0.4605 1.0037 0.308 Uiso 1 1 d R
H13B H -0.3417 0.5085 1.0891 0.308 Uiso 1 1 d R
O14 O -0.1603(15) 0.5238(14) 1.0866(12) 0.315(8) Uani 1 1 d U
H14A H -0.1540 0.5828 1.0699 0.378 Uiso 1 1 d R
H14B H -0.1544 0.4631 1.0321 0.378 Uiso 1 1 d R
O15 O 0.045(2) 0.5452(19) 0.7856(17) 0.210(10) Uani 0.50 1 d PU
H15A H 0.0602 0.5297 0.7244 0.252 Uiso 0.50 1 d PR
H15B H 0.1061 0.5234 0.8162 0.252 Uiso 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'
S S 0.1246 0.1234 '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
O8 Cd1 O2 99.48(15) 1_545 2_556
O8 Cd1 O3 92.92(14) 1_545 .
O2 Cd1 O3 146.29(13) 2_556 .
O8 Cd1 N1 171.67(16) 1_545 .
O2 Cd1 N1 88.80(16) 2_556 .
O3 Cd1 N1 79.57(15) . .
O8 Cd1 N2 111.17(15) 1_545 .
O2 Cd1 N2 85.15(14) 2_556 .
O3 Cd1 N2 119.28(15) . .
N1 Cd1 N2 70.15(16) . .
O8 Cd1 O2 80.71(14) 1_545 .
O2 Cd1 O2 79.08(14) 2_556 .
O3 Cd1 O2 72.14(13) . .
N1 Cd1 O2 100.17(15) . .
N2 Cd1 O2 161.75(14) . .
O9 S1 O10 119.6(3) . .
O9 S1 C15 107.5(2) . .
O10 S1 C15 108.0(3) . .
O9 S1 C7 108.0(2) . .
O10 S1 C7 107.8(2) . .
C15 S1 C7 105.1(2) . .
C17 N1 C28 118.6(5) . .
C17 N1 Cd1 123.5(4) . .
C28 N1 Cd1 117.8(4) . .
O1 C1 O2 125.5(5) . .
O1 C1 C2 116.4(5) . .
O2 C1 C2 117.8(4) . .
O4 Cd2 O6 85.47(16) . 2_567
O4 Cd2 O5 81.42(15) . 1_545
O6 Cd2 O5 101.21(14) 2_567 1_545
O4 Cd2 N4 169.29(17) . .
O6 Cd2 N4 104.57(17) 2_567 .
O5 Cd2 N4 99.90(16) 1_545 .
O4 Cd2 O7 93.02(15) . 1_545
O6 Cd2 O7 175.39(13) 2_567 1_545
O5 Cd2 O7 74.24(13) 1_545 1_545
N4 Cd2 O7 77.24(16) . 1_545
O4 Cd2 N3 106.97(17) . .
O6 Cd2 N3 85.73(17) 2_567 .
O5 Cd2 N3 169.66(16) 1_545 .
N4 Cd2 N3 70.72(17) . .
O7 Cd2 N3 98.88(16) 1_545 .
C1 O2 Cd1 113.8(3) . 2_556
C1 O2 Cd1 123.9(3) . .
Cd1 O2 Cd1 100.92(14) 2_556 .
C26 N2 C27 117.1(5) . .
C26 N2 Cd1 127.4(4) . .
C27 N2 Cd1 115.5(4) . .
C8 C2 C4 118.5(5) . .
C8 C2 C1 115.8(4) . .
C4 C2 C1 125.7(4) . .
C3 O3 Cd1 124.4(3) . .
C29 N3 C40 120.4(5) . .
C29 N3 Cd2 125.2(4) . .
C40 N3 Cd2 114.4(4) . .
O4 C3 O3 125.2(5) . .
O4 C3 C4 116.5(5) . .
O3 C3 C4 118.2(4) . .
C3 O4 Cd2 117.0(4) . .
C38 N4 C39 117.9(5) . .
C38 N4 Cd2 125.4(4) . .
C39 N4 Cd2 116.6(4) . .
C5 C4 C2 119.9(5) . .
C5 C4 C3 117.0(5) . .
C2 C4 C3 122.9(4) . .
C9 O5 Cd2 130.3(3) . 1_565
C6 C5 C4 121.2(5) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C9 O6 Cd2 113.4(4) . 2_567
C5 C6 C7 118.2(5) . .
C5 C6 H6 120.9 . .
C7 C6 H6 120.9 . .
C11 O7 Cd2 123.1(3) . 1_565
C8 C7 C6 121.2(5) . .
C8 C7 S1 119.2(4) . .
C6 C7 S1 119.6(4) . .
C11 O8 Cd1 100.4(3) . 1_565
C7 C8 C2 120.9(5) . .
C7 C8 H8 119.5 . .
C2 C8 H8 119.5 . .
O5 C9 O6 123.4(5) . .
O5 C9 C10 120.4(5) . .
O6 C9 C10 116.2(5) . .
C12 C10 C16 118.4(5) . .
C12 C10 C9 124.5(4) . .
C16 C10 C9 117.0(4) . .
O7 C11 O8 123.2(5) . .
O7 C11 C12 120.2(5) . .
O8 C11 C12 116.2(5) . .
C13 C12 C10 120.1(4) . .
C13 C12 C11 115.7(4) . .
C10 C12 C11 124.1(5) . .
C12 C13 C14 121.5(5) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 118.7(5) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 121.4(5) . .
C14 C15 S1 120.0(4) . .
C16 C15 S1 118.5(4) . .
C15 C16 C10 119.9(5) . .
C15 C16 H16 120.0 . .
C10 C16 H16 120.0 . .
N1 C17 C18 123.6(7) . .
N1 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C19 C18 C17 118.4(7) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 120.8(6) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C28 115.2(6) . .
C19 C20 C21 124.4(6) . .
C28 C20 C21 120.4(7) . .
C22 C21 C20 120.5(7) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 122.1(7) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C24 C23 C27 115.9(6) . .
C24 C23 C22 123.7(6) . .
C27 C23 C22 120.4(7) . .
C25 C24 C23 121.8(6) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 C25 C26 116.6(7) . .
C24 C25 H25 121.7 . .
C26 C25 H25 121.7 . .
N2 C26 C25 124.9(7) . .
N2 C26 H26 117.6 . .
C25 C26 H26 117.6 . .
N2 C27 C23 123.7(6) . .
N2 C27 C28 117.3(5) . .
C23 C27 C28 119.0(5) . .
N1 C28 C20 123.4(6) . .
N1 C28 C27 119.1(5) . .
C20 C28 C27 117.5(6) . .
N3 C29 C30 121.1(7) . .
N3 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C31 C30 C29 120.2(7) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.3(7) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C40 118.6(7) . .
C31 C32 C33 124.6(7) . .
C40 C32 C33 116.9(7) . .
C34 C33 C32 121.3(7) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C35 122.7(7) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C36 C35 C34 123.8(7) . .
C36 C35 C39 117.3(6) . .
C34 C35 C39 118.8(7) . .
C37 C36 C35 120.0(6) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 119.3(7) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
N4 C38 C37 123.0(6) . .
N4 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
N4 C39 C35 122.4(6) . .
N4 C39 C40 118.7(5) . .
C35 C39 C40 118.9(6) . .
N3 C40 C39 119.3(5) . .
N3 C40 C32 119.3(6) . .
C39 C40 C32 121.3(6) . .
H11A O11 H11B 104.2 . .
H12A O12 H12B 107.4 . .
H13A O13 H13B 104.1 . .
H14A O14 H14B 107.8 . .
H15A O15 H15B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.289(4) 1_545
Cd1 O2 2.313(4) 2_556
Cd1 O3 2.321(4) .
Cd1 N1 2.352(4) .
Cd1 N2 2.403(4) .
Cd1 O2 2.467(4) .
S1 O9 1.436(4) .
S1 O10 1.447(4) .
S1 C15 1.770(5) .
S1 C7 1.772(5) .
O1 C1 1.233(6) .
N1 C17 1.314(7) .
N1 C28 1.326(7) .
C1 O2 1.274(6) .
C1 C2 1.530(7) .
Cd2 O4 2.242(4) .
Cd2 O6 2.288(4) 2_567
Cd2 O5 2.339(4) 1_545
Cd2 N4 2.340(5) .
Cd2 O7 2.350(4) 1_545
Cd2 N3 2.377(5) .
O2 Cd1 2.313(4) 2_556
N2 C26 1.314(7) .
N2 C27 1.367(7) .
C2 C8 1.387(7) .
C2 C4 1.401(7) .
O3 C3 1.257(6) .
N3 C29 1.333(8) .
N3 C40 1.360(8) .
C3 O4 1.252(6) .
C3 C4 1.523(7) .
N4 C38 1.330(8) .
N4 C39 1.341(7) .
C4 C5 1.388(7) .
O5 C9 1.243(6) .
O5 Cd2 2.339(4) 1_565
C5 C6 1.387(8) .
C5 H5 0.9300 .
O6 C9 1.279(6) .
O6 Cd2 2.288(4) 2_567
C6 C7 1.387(7) .
C6 H6 0.9300 .
O7 C11 1.254(6) .
O7 Cd2 2.350(4) 1_565
C7 C8 1.374(7) .
O8 C11 1.260(6) .
O8 Cd1 2.289(4) 1_565
C8 H8 0.9300 .
C9 C10 1.509(7) .
C10 C12 1.400(7) .
C10 C16 1.403(7) .
C11 C12 1.513(7) .
C12 C13 1.383(7) .
C13 C14 1.385(7) .
C13 H13 0.9300 .
C14 C15 1.369(7) .
C14 H14 0.9300 .
C15 C16 1.395(7) .
C16 H16 0.9300 .
C17 C18 1.397(8) .
C17 H17 0.9300 .
C18 C19 1.352(11) .
C18 H18 0.9300 .
C19 C20 1.417(11) .
C19 H19 0.9300 .
C20 C28 1.429(8) .
C20 C21 1.430(10) .
C21 C22 1.327(11) .
C21 H21 0.9300 .
C22 C23 1.409(10) .
C22 H22 0.9300 .
C23 C24 1.396(11) .
C23 C27 1.407(8) .
C24 C25 1.379(11) .
C24 H24 0.9300 .
C25 C26 1.403(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.460(9) .
C29 C30 1.406(9) .
C29 H29 0.9300 .
C30 C31 1.335(12) .
C30 H30 0.9300 .
C31 C32 1.386(11) .
C31 H31 0.9300 .
C32 C40 1.437(8) .
C32 C33 1.440(11) .
C33 C34 1.342(12) .
C33 H33 0.9300 .
C34 C35 1.415(10) .
C34 H34 0.9300 .
C35 C36 1.395(11) .
C35 C39 1.421(8) .
C36 C37 1.341(11) .
C36 H36 0.9300 .
C37 C38 1.398(10) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.420(9) .
O11 H11A 0.9255 .
O11 H11B 0.9284 .
O12 H12A 0.8626 .
O12 H12B 0.9356 .
O13 H13A 0.8599 .
O13 H13B 0.8805 .
O14 H14A 0.8991 .
O14 H14B 0.9311 .
O15 H15A 0.8977 .
O15 H15B 0.8825 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O6 0.93 1.97 2.824(9) 152.2 .
O11 H11B O15 0.93 2.04 2.96(3) 174.3 .
O12 H12A O1 0.86 2.17 2.760(12) 125.7 .
O12 H12B O12 0.94 2.28 2.96(2) 129.0 2_566
O13 H13A O13 0.86 2.26 2.64(3) 106.8 2_467
O13 H13B O14 0.88 1.99 2.81(2) 155.4 .
O14 H14A O11 0.90 2.02 2.705(16) 132.2 .
O15 H15A O12 0.90 1.97 2.84(3) 163.1 .
O15 H15B O14 0.88 1.83 2.63(3) 149.0 2_567
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
O8 Cd1 N1 C17 -79.4(12) 1_545 .
O2 Cd1 N1 C17 94.7(5) 2_556 .
O3 Cd1 N1 C17 -53.5(5) . .
N2 Cd1 N1 C17 180.0(5) . .
O2 Cd1 N1 C17 16.0(5) . .
O8 Cd1 N1 C28 98.4(11) 1_545 .
O2 Cd1 N1 C28 -87.6(4) 2_556 .
O3 Cd1 N1 C28 124.2(4) . .
N2 Cd1 N1 C28 -2.3(4) . .
O2 Cd1 N1 C28 -166.3(4) . .
O1 C1 O2 Cd1 -29.2(7) . 2_556
C2 C1 O2 Cd1 144.8(4) . 2_556
O1 C1 O2 Cd1 93.9(6) . .
C2 C1 O2 Cd1 -92.0(5) . .
O8 Cd1 O2 C1 129.6(4) 1_545 .
O2 Cd1 O2 C1 -128.7(5) 2_556 .
O3 Cd1 O2 C1 33.5(4) . .
N1 Cd1 O2 C1 -42.0(4) . .
N2 Cd1 O2 C1 -98.1(6) . .
O8 Cd1 O2 Cd1 -101.63(17) 1_545 2_556
O2 Cd1 O2 Cd1 0.0 2_556 2_556
O3 Cd1 O2 Cd1 162.24(18) . 2_556
N1 Cd1 O2 Cd1 86.77(17) . 2_556
N2 Cd1 O2 Cd1 30.7(5) . 2_556
O8 Cd1 N2 C26 8.9(5) 1_545 .
O2 Cd1 N2 C26 -89.4(5) 2_556 .
O3 Cd1 N2 C26 115.2(5) . .
N1 Cd1 N2 C26 -179.8(5) . .
O2 Cd1 N2 C26 -119.5(6) . .
O8 Cd1 N2 C27 -169.6(4) 1_545 .
O2 Cd1 N2 C27 92.1(4) 2_556 .
O3 Cd1 N2 C27 -63.3(4) . .
N1 Cd1 N2 C27 1.7(4) . .
O2 Cd1 N2 C27 62.0(7) . .
O1 C1 C2 C8 47.4(7) . .
O2 C1 C2 C8 -127.1(5) . .
O1 C1 C2 C4 -133.2(5) . .
O2 C1 C2 C4 52.2(7) . .
O8 Cd1 O3 C3 -8.5(4) 1_545 .
O2 Cd1 O3 C3 103.5(4) 2_556 .
N1 Cd1 O3 C3 175.2(4) . .
N2 Cd1 O3 C3 -124.8(4) . .
O2 Cd1 O3 C3 70.8(4) . .
O4 Cd2 N3 C29 15.7(6) . .
O6 Cd2 N3 C29 -68.3(5) 2_567 .
O5 Cd2 N3 C29 159.1(8) 1_545 .
N4 Cd2 N3 C29 -175.3(6) . .
O7 Cd2 N3 C29 111.6(5) 1_545 .
O4 Cd2 N3 C40 -165.3(4) . .
O6 Cd2 N3 C40 110.8(4) 2_567 .
O5 Cd2 N3 C40 -21.9(11) 1_545 .
N4 Cd2 N3 C40 3.7(4) . .
O7 Cd2 N3 C40 -69.4(4) 1_545 .
Cd1 O3 C3 O4 81.8(6) . .
Cd1 O3 C3 C4 -100.5(5) . .
O3 C3 O4 Cd2 0.2(7) . .
C4 C3 O4 Cd2 -177.5(3) . .
O6 Cd2 O4 C3 120.6(4) 2_567 .
O5 Cd2 O4 C3 -137.3(4) 1_545 .
N4 Cd2 O4 C3 -39.3(11) . .
O7 Cd2 O4 C3 -63.7(4) 1_545 .
N3 Cd2 O4 C3 36.5(5) . .
O4 Cd2 N4 C38 -101.0(10) . .
O6 Cd2 N4 C38 99.7(6) 2_567 .
O5 Cd2 N4 C38 -4.8(6) 1_545 .
O7 Cd2 N4 C38 -76.0(6) 1_545 .
N3 Cd2 N4 C38 179.7(6) . .
O4 Cd2 N4 C39 74.6(10) . .
O6 Cd2 N4 C39 -84.8(4) 2_567 .
O5 Cd2 N4 C39 170.8(4) 1_545 .
O7 Cd2 N4 C39 99.6(4) 1_545 .
N3 Cd2 N4 C39 -4.7(4) . .
C8 C2 C4 C5 -0.7(7) . .
C1 C2 C4 C5 180.0(5) . .
C8 C2 C4 C3 -176.0(4) . .
C1 C2 C4 C3 4.6(8) . .
O4 C3 C4 C5 25.7(7) . .
O3 C3 C4 C5 -152.2(5) . .
O4 C3 C4 C2 -158.9(5) . .
O3 C3 C4 C2 23.3(7) . .
C2 C4 C5 C6 1.0(8) . .
C3 C4 C5 C6 176.7(5) . .
C4 C5 C6 C7 -0.7(9) . .
C5 C6 C7 C8 0.0(8) . .
C5 C6 C7 S1 178.8(4) . .
O9 S1 C7 C8 38.9(5) . .
O10 S1 C7 C8 169.4(4) . .
C15 S1 C7 C8 -75.6(4) . .
O9 S1 C7 C6 -140.0(4) . .
O10 S1 C7 C6 -9.5(5) . .
C15 S1 C7 C6 105.5(5) . .
C6 C7 C8 C2 0.4(8) . .
S1 C7 C8 C2 -178.5(4) . .
C4 C2 C8 C7 0.0(7) . .
C1 C2 C8 C7 179.4(4) . .
Cd2 O5 C9 O6 91.9(6) 1_565 .
Cd2 O5 C9 C10 -89.7(5) 1_565 .
Cd2 O6 C9 O5 10.7(6) 2_567 .
Cd2 O6 C9 C10 -167.8(3) 2_567 .
O5 C9 C10 C12 22.8(7) . .
O6 C9 C10 C12 -158.7(5) . .
O5 C9 C10 C16 -152.9(5) . .
O6 C9 C10 C16 25.6(7) . .
Cd2 O7 C11 O8 89.8(6) 1_565 .
Cd2 O7 C11 C12 -97.3(5) 1_565 .
Cd1 O8 C11 O7 16.3(6) 1_565 .
Cd1 O8 C11 C12 -156.8(4) 1_565 .
C16 C10 C12 C13 -2.3(7) . .
C9 C10 C12 C13 -177.9(5) . .
C16 C10 C12 C11 -177.8(4) . .
C9 C10 C12 C11 6.6(8) . .
O7 C11 C12 C13 -127.1(5) . .
O8 C11 C12 C13 46.2(7) . .
O7 C11 C12 C10 48.6(7) . .
O8 C11 C12 C10 -138.1(5) . .
C10 C12 C13 C14 2.1(8) . .
C11 C12 C13 C14 178.0(5) . .
C12 C13 C14 C15 -0.4(8) . .
C13 C14 C15 C16 -1.2(8) . .
C13 C14 C15 S1 176.5(4) . .
O9 S1 C15 C14 -12.8(5) . .
O10 S1 C15 C14 -143.1(4) . .
C7 S1 C15 C14 102.0(4) . .
O9 S1 C15 C16 164.9(4) . .
O10 S1 C15 C16 34.7(5) . .
C7 S1 C15 C16 -80.2(4) . .
C14 C15 C16 C10 1.0(8) . .
S1 C15 C16 C10 -176.7(4) . .
C12 C10 C16 C15 0.7(7) . .
C9 C10 C16 C15 176.7(4) . .
C28 N1 C17 C18 -0.2(10) . .
Cd1 N1 C17 C18 177.5(5) . .
N1 C17 C18 C19 -0.1(11) . .
C17 C18 C19 C20 0.5(11) . .
C18 C19 C20 C28 -0.5(10) . .
C18 C19 C20 C21 178.9(7) . .
C19 C20 C21 C22 -178.9(7) . .
C28 C20 C21 C22 0.4(10) . .
C20 C21 C22 C23 -0.6(12) . .
C21 C22 C23 C24 179.7(7) . .
C21 C22 C23 C27 0.0(11) . .
C27 C23 C24 C25 -0.8(11) . .
C22 C23 C24 C25 179.4(7) . .
C23 C24 C25 C26 -0.6(11) . .
C27 N2 C26 C25 -2.2(10) . .
Cd1 N2 C26 C25 179.3(5) . .
C24 C25 C26 N2 2.2(11) . .
C26 N2 C27 C23 0.5(9) . .
Cd1 N2 C27 C23 179.2(5) . .
C26 N2 C27 C28 -179.6(5) . .
Cd1 N2 C27 C28 -1.0(6) . .
C24 C23 C27 N2 0.9(9) . .
C22 C23 C27 N2 -179.4(6) . .
C24 C23 C27 C28 -178.9(6) . .
C22 C23 C27 C28 0.8(9) . .
C17 N1 C28 C20 0.2(9) . .
Cd1 N1 C28 C20 -177.7(4) . .
C17 N1 C28 C27 -179.4(5) . .
Cd1 N1 C28 C27 2.7(7) . .
C19 C20 C28 N1 0.2(9) . .
C21 C20 C28 N1 -179.3(6) . .
C19 C20 C28 C27 179.8(5) . .
C21 C20 C28 C27 0.3(9) . .
N2 C27 C28 N1 -1.1(8) . .
C23 C27 C28 N1 178.7(5) . .
N2 C27 C28 C20 179.2(5) . .
C23 C27 C28 C20 -0.9(8) . .
C40 N3 C29 C30 -0.1(10) . .
Cd2 N3 C29 C30 178.9(5) . .
N3 C29 C30 C31 1.3(11) . .
C29 C30 C31 C32 -1.3(12) . .
C30 C31 C32 C40 0.1(11) . .
C30 C31 C32 C33 -179.0(7) . .
C31 C32 C33 C34 179.0(8) . .
C40 C32 C33 C34 -0.2(10) . .
C32 C33 C34 C35 -1.0(12) . .
C33 C34 C35 C36 -178.1(7) . .
C33 C34 C35 C39 -0.4(11) . .
C34 C35 C36 C37 176.6(7) . .
C39 C35 C36 C37 -1.1(11) . .
C35 C36 C37 C38 -0.5(12) . .
C39 N4 C38 C37 -2.7(11) . .
Cd2 N4 C38 C37 172.8(6) . .
C36 C37 C38 N4 2.5(13) . .
C38 N4 C39 C35 1.0(9) . .
Cd2 N4 C39 C35 -174.9(5) . .
C38 N4 C39 C40 -178.8(6) . .
Cd2 N4 C39 C40 5.3(7) . .
C36 C35 C39 N4 0.9(9) . .
C34 C35 C39 N4 -177.0(6) . .
C36 C35 C39 C40 -179.3(6) . .
C34 C35 C39 C40 2.9(9) . .
C29 N3 C40 C39 176.5(6) . .
Cd2 N3 C40 C39 -2.6(7) . .
C29 N3 C40 C32 -1.1(9) . .
Cd2 N3 C40 C32 179.9(4) . .
N4 C39 C40 N3 -1.8(8) . .
C35 C39 C40 N3 178.4(5) . .
N4 C39 C40 C32 175.8(5) . .
C35 C39 C40 C32 -4.1(9) . .
C31 C32 C40 N3 1.1(9) . .
C33 C32 C40 N3 -179.8(6) . .
C31 C32 C40 C39 -176.5(6) . .
C33 C32 C40 C39 2.7(9) . .
