#------------------------------------------------------------------------------
#$Date: 2015-09-30 09:24:22 +0300 (Wed, 30 Sep 2015) $
#$Revision: 159056 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222355.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_7222355
loop_
_publ_author_name
'Lian, Zhaoxun'
'Jiang, Kai'
'Lou, Tianjun'
_publ_section_title
;
 Structures and third-order nonlinear optical properties of two
 three-dimensional Cd(ii) coordination polymers with trinodal (3, 4, 5)
 and dinodal (4, 5) connected network topologies
;
_journal_issue                   101
_journal_name_full               'RSC Adv.'
_journal_page_first              82781
_journal_paper_doi               10.1039/C5RA14734D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '0.25(C344 H296 Cd12 N80 O56 S8), 1.5(H4 O2)'
_chemical_formula_sum            'C86 H80 Cd3 N20 O17 S2'
_chemical_formula_weight         2067.02
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-09-01
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.550(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.955(10)
_cell_length_b                   10.455(5)
_cell_length_c                   24.091(5)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.29
_cell_volume                     9009(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 2007)'
_computing_data_collection       'Bruker SMART (Bruker, 2007)'
_computing_data_reduction        'Bruker SMART (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.639
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1039P)²+23.7831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6777
_reflns_number_total             10960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra14734d1.cif
_cod_data_source_block           22
_cod_database_code               7222355
_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, All C(H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1) = Uanis(N2) = Uanis(C2) = Uanis(C3)
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45)
Uanis(N10) = Uanis(C38) = Uanis(N10A) = Uanis(C38A)
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H37(0.5) H37A(0.5) H39(0.5) H39A(0.5) C40(0.5)
 H40A(0.25) H40B(0.25) H40C(0.25) H40D(0.25) C41(0.5) C42(0.5) H42(0.5)
 C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5)
 H47A(0.25) H47B(0.25) H47C(0.25) H47D(0.25) N10(0.5) C38(0.5) C38A(0.5)
 N10A(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C25(H25A,H25B), C40(H40A,H40B),
 C40(H40C,H40D), C47(H47A,H47B), C47(H47C,H47D)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C37(H37),
 C37(H37A), C39(H39), C39(H39A), C42(H42), C43(H43), C44(H44), C46(H46)
4.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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 0.17614(2) 0.30953(4) 0.23651(2) 0.03719(15) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.43131(8) 0.7500 0.0822(3) Uani 1 2 d S T P . .
S1 S 0.07670(7) -0.17135(15) 0.35986(9) 0.0626(5) Uani 1 1 d . . . . .
O1 O 0.18027(13) 0.0372(4) 0.2176(2) 0.0607(12) Uani 1 1 d . . . . .
O2 O 0.15665(14) 0.1423(4) 0.2782(2) 0.0591(12) Uani 1 1 d . . . . .
O3 O 0.17603(13) -0.4490(4) 0.2261(2) 0.0569(12) Uani 1 1 d . . . . .
O4 O 0.13688(12) -0.5421(4) 0.26419(19) 0.0493(10) Uani 1 1 d . . . . .
O5 O 0.0761(3) -0.2924(6) 0.3859(4) 0.135(3) Uani 1 1 d . . . . .
O6 O 0.0936(3) -0.0797(8) 0.4055(3) 0.141(3) Uani 1 1 d . . . . .
O7 O 0.0429(2) -0.1279(10) 0.3195(3) 0.150(4) Uani 1 1 d . . . . .
O8 O 0.0000 0.6314(10) 0.2500 0.123(4) Uani 1 2 d S T P . .
H8A H -0.0207 0.6246 0.2560 0.147 Uiso 0.5 1 d R . . . .
H8B H 0.0074 0.7086 0.2550 0.147 Uiso 0.5 1 d R . . . .
O9 O 0.05628(17) 0.4929(8) 0.2019(3) 0.114(2) Uani 1 1 d . . . . .
H9A H 0.0409 0.5311 0.2150 0.137 Uiso 1 1 d R . . . .
H9B H 0.0792 0.4884 0.2052 0.137 Uiso 1 1 d R . . . .
N1 N 0.22497(16) 0.3394(8) 0.3277(3) 0.0784(10) Uani 1 1 d . . . . .
N2 N 0.28137(15) 0.3713(8) 0.3935(3) 0.0784(10) Uani 1 1 d . . . . .
N3 N 0.41321(19) 0.1700(6) 0.6405(3) 0.0694(18) Uani 1 1 d . . . . .
N4 N 0.4632(3) 0.2744(6) 0.6912(3) 0.086(2) Uani 1 1 d . . . . .
N5 N 0.13014(13) 0.2864(5) 0.1420(2) 0.0426(11) Uani 1 1 d . . . . .
N6 N 0.08361(14) 0.3231(5) 0.0584(2) 0.0517(13) Uani 1 1 d . . . . .
N7 N -0.06445(16) 0.1117(7) -0.1531(2) 0.0622(16) Uani 1 1 d . . . . .
N8 N -0.03655(18) -0.0092(6) -0.2003(2) 0.0648(16) Uani 1 1 d . . . . .
N9 N 0.22227(14) 0.3195(5) 0.1937(2) 0.0455(12) Uani 1 1 d . . . . .
C1 C 0.26046(19) 0.3564(10) 0.3370(3) 0.0784(10) Uani 1 1 d . . . . .
H1 H 0.2705 0.3581 0.3067 0.094 Uiso 1 1 calc R . . . .
C2 C 0.2231(2) 0.3275(9) 0.3818(3) 0.0784(10) Uani 1 1 d . . . . .
H2 H 0.2019 0.3047 0.3907 0.094 Uiso 1 1 calc R . . . .
C3 C 0.25806(19) 0.3548(10) 0.4227(3) 0.0784(10) Uani 1 1 d . . . . .
H3 H 0.2639 0.3604 0.4633 0.094 Uiso 1 1 calc R . . . .
C4 C 0.32246(18) 0.3812(7) 0.4198(3) 0.0613(19) Uani 1 1 d . . . . .
H4A H 0.3289 0.4528 0.4469 0.074 Uiso 1 1 calc R . . . .
H4B H 0.3332 0.3964 0.3890 0.074 Uiso 1 1 calc R . . . .
C5 C 0.33836(16) 0.2591(6) 0.4522(3) 0.0475(14) Uani 1 1 d . . . . .
C6 C 0.35009(17) 0.2561(7) 0.5142(3) 0.0507(15) Uani 1 1 d . . . . .
H6 H 0.3500 0.3309 0.5350 0.061 Uiso 1 1 calc R . . . .
C7 C 0.36183(19) 0.1418(8) 0.5444(4) 0.0655(19) Uani 1 1 d . . . . .
C8 C 0.3620(2) 0.0313(9) 0.5123(5) 0.087(3) Uani 1 1 d . . . . .
H8 H 0.3698 -0.0458 0.5318 0.104 Uiso 1 1 calc R . . . .
C9 C 0.3505(2) 0.0363(9) 0.4515(5) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.3503 -0.0387 0.4306 0.104 Uiso 1 1 calc R . . . .
C10 C 0.33953(18) 0.1483(9) 0.4211(3) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.3330 0.1501 0.3803 0.083 Uiso 1 1 calc R . . . .
C11 C 0.3734(2) 0.1386(12) 0.6112(4) 0.098(3) Uani 1 1 d . . . . .
H11A H 0.3583 0.1990 0.6238 0.118 Uiso 1 1 calc R . . . .
H11B H 0.3686 0.0539 0.6235 0.118 Uiso 1 1 calc R . . . .
C12 C 0.4276(4) 0.2747(10) 0.6704(5) 0.119(5) Uani 1 1 d . . . . .
H12 H 0.4131 0.3421 0.6757 0.143 Uiso 1 1 calc R . . . .
C13 C 0.4736(3) 0.1616(8) 0.6757(4) 0.081(2) Uani 1 1 d . . . . .
H13 H 0.4982 0.1342 0.6848 0.097 Uiso 1 1 calc R . . . .
C14 C 0.4432(3) 0.0935(8) 0.6450(4) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.4427 0.0113 0.6300 0.100 Uiso 1 1 calc R . . . .
C15 C 0.09945(17) 0.3566(7) 0.1162(3) 0.0548(17) Uani 1 1 d . . . . .
H15 H 0.0902 0.4194 0.1350 0.066 Uiso 1 1 calc R . . . .
C16 C 0.13320(17) 0.2086(5) 0.0983(3) 0.0438(13) Uani 1 1 d . . . . .
H16 H 0.1523 0.1496 0.1031 0.053 Uiso 1 1 calc R . . . .
C17 C 0.10453(17) 0.2283(6) 0.0466(3) 0.0487(15) Uani 1 1 d . . . . .
H17 H 0.1003 0.1860 0.0110 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0507(2) 0.3827(8) 0.0144(4) 0.075(2) Uani 1 1 d . . . . .
H18A H 0.0550 0.3881 -0.0231 0.090 Uiso 1 1 calc R . . . .
H18B H 0.0478 0.4691 0.0268 0.090 Uiso 1 1 calc R . . . .
C19 C 0.01455(19) 0.3077(8) 0.0059(3) 0.070(2) Uani 1 1 d . . . . .
C20 C -0.0119(2) 0.2979(10) -0.0510(4) 0.0907(12) Uani 1 1 d . . . . .
H20 H -0.0067 0.3348 -0.0825 0.109 Uiso 1 1 calc R . . . .
C21 C -0.0456(2) 0.2352(12) -0.0614(3) 0.0907(12) Uani 1 1 d . . . . .
C22 C -0.0531(2) 0.1763(10) -0.0154(4) 0.0907(12) Uani 1 1 d . . . . .
H22 H -0.0753 0.1317 -0.0225 0.109 Uiso 1 1 calc R . . . .
C23 C -0.0276(2) 0.1833(10) 0.0418(4) 0.0907(12) Uani 1 1 d . . . . .
H23 H -0.0331 0.1462 0.0730 0.109 Uiso 1 1 calc R . . . .
C24 C 0.0065(2) 0.2468(12) 0.0515(4) 0.0907(12) Uani 1 1 d . . . . .
H24 H 0.0241 0.2483 0.0893 0.109 Uiso 1 1 calc R . . . .
C25 C -0.0724(2) 0.2222(11) -0.1239(3) 0.0907(12) Uani 1 1 d . . . . .
H25A H -0.0977 0.2162 -0.1232 0.109 Uiso 1 1 calc R . . . .
H25B H -0.0708 0.2982 -0.1460 0.109 Uiso 1 1 calc R . . . .
C26 C -0.0398(2) 0.1064(7) -0.1810(3) 0.0627(19) Uani 1 1 d . . . . .
H26 H -0.0263 0.1767 -0.1864 0.075 Uiso 1 1 calc R . . . .
C27 C -0.0785(3) -0.0105(10) -0.1552(4) 0.084(3) Uani 1 1 d . . . . .
H27 H -0.0965 -0.0373 -0.1393 0.101 Uiso 1 1 calc R . . . .
C28 C -0.0614(3) -0.0834(9) -0.1841(4) 0.083(3) Uani 1 1 d . . . . .
H28 H -0.0657 -0.1702 -0.1920 0.099 Uiso 1 1 calc R . . . .
C29 C 0.14788(16) -0.0816(5) 0.2714(2) 0.0395(13) Uani 1 1 d . . . . .
C30 C 0.15697(15) -0.2018(5) 0.2543(2) 0.0385(12) Uani 1 1 d . . . . .
H30 H 0.1733 -0.2076 0.2330 0.046 Uiso 1 1 calc R . . . .
C31 C 0.14177(15) -0.3128(5) 0.2691(2) 0.0363(12) Uani 1 1 d . . . . .
C32 C 0.11715(17) -0.3048(5) 0.3015(2) 0.0395(13) Uani 1 1 d . . . . .
H32 H 0.1069 -0.3785 0.3113 0.047 Uiso 1 1 calc R . . . .
C33 C 0.10844(19) -0.1865(5) 0.3187(3) 0.0455(14) Uani 1 1 d . . . . .
C34 C 0.12376(18) -0.0742(5) 0.3046(3) 0.0479(15) Uani 1 1 d . . . . .
H34 H 0.1180 0.0047 0.3171 0.057 Uiso 1 1 calc R . . . .
C35 C 0.16327(16) 0.0411(5) 0.2535(3) 0.0459(15) Uani 1 1 d . . . . .
C36 C 0.15227(15) -0.4426(5) 0.2520(2) 0.0365(12) Uani 1 1 d . . . . .
C37 C 0.23832(18) 0.2204(6) 0.1730(3) 0.0495(15) Uani 1 1 d . . . . .
H37 H 0.2385 0.1344 0.1828 0.059 Uiso 0.5 1 calc R . . A 1
H37A H 0.2335 0.1353 0.1791 0.059 Uiso 0.5 1 calc R . . B 2
C39 C 0.2309(2) 0.4256(6) 0.1708(3) 0.0607(18) Uani 1 1 d . . . . .
H39 H 0.2225 0.5076 0.1744 0.073 Uiso 0.5 1 calc R . . C 1
H39A H 0.2258 0.5070 0.1816 0.073 Uiso 0.5 1 calc R . . D 2
C40 C 0.2738(3) 0.1789(15) 0.1036(5) 0.0577(15) Uani 0.5 1 d . . . . .
H40A H 0.2967 0.2156 0.1009 0.069 Uiso 0.25 1 calc R . . E 1
H40B H 0.2798 0.0994 0.1254 0.069 Uiso 0.25 1 calc R . . E 1
H40C H 0.2820 0.0963 0.1216 0.069 Uiso 0.25 1 calc R . . F 2
H40D H 0.2955 0.2209 0.0991 0.069 Uiso 0.25 1 calc R . . F 2
C41 C 0.24531(16) 0.1561(10) 0.0419(3) 0.0577(15) Uani 0.5 1 d . . . I .
C42 C 0.20779(18) 0.1845(9) 0.0306(3) 0.0577(15) Uani 0.5 1 d G . . . .
H42 H 0.2004 0.2280 0.0586 0.069 Uiso 0.5 1 calc R . . I .
C43 C 0.18128(14) 0.1481(10) -0.0225(3) 0.0577(15) Uani 0.5 1 d G . . I .
H43 H 0.1562 0.1671 -0.0300 0.069 Uiso 0.5 1 calc R . . . .
C44 C 0.19229(17) 0.0831(10) -0.0643(3) 0.0577(15) Uani 0.5 1 d G . . . .
H44 H 0.1746 0.0587 -0.0998 0.069 Uiso 0.5 1 calc R . . I .
C45 C 0.22982(19) 0.0547(9) -0.0530(3) 0.0577(15) Uani 0.5 1 d G . . I .
C46 C 0.25633(14) 0.0911(9) 0.0001(3) 0.049(3) Uani 0.5 1 d G . . . .
H46 H 0.2814 0.0721 0.0076 0.059 Uiso 0.5 1 calc R . . I .
C47 C 0.2416(4) -0.0017(14) -0.1023(5) 0.054(3) Uani 0.5 1 d . . . . .
H47A H 0.2659 -0.0424 -0.0869 0.065 Uiso 0.25 1 calc R . . G 1
H47B H 0.2235 -0.0636 -0.1251 0.065 Uiso 0.25 1 calc R . . G 1
H47C H 0.2616 -0.0627 -0.0855 0.065 Uiso 0.25 1 calc R . . H 2
H47D H 0.2207 -0.0480 -0.1291 0.065 Uiso 0.25 1 calc R . . H 2
N10 N 0.2542(6) 0.275(2) 0.1345(9) 0.044(3) Uani 0.5 1 d . . . I 1
C38 C 0.2571(5) 0.389(2) 0.1375(10) 0.044(3) Uani 0.5 1 d . . . I 1
C38A C 0.2612(8) 0.254(3) 0.1436(12) 0.044(3) Uani 0.5 1 d . . . I 2
N10A N 0.2459(4) 0.4070(18) 0.1351(8) 0.044(3) Uani 0.5 1 d . . . I 2
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
O2 Cd1 O3 145.43(16) . 1_565
O2 Cd1 O4 92.89(16) . 1_565
O2 Cd1 N1 87.7(2) . .
O2 Cd1 N5 95.89(17) . .
O2 Cd1 N9 129.98(17) . .
O4 Cd1 O3 53.29(14) 1_565 1_565
N1 Cd1 O3 86.3(2) . 1_565
N1 Cd1 O4 91.3(2) . 1_565
N5 Cd1 O3 91.73(16) . 1_565
N5 Cd1 O4 90.36(16) . 1_565
N5 Cd1 N1 175.92(19) . .
N9 Cd1 O3 83.54(15) . 1_565
N9 Cd1 O4 136.82(15) . 1_565
N9 Cd1 N1 86.2(2) . .
N9 Cd1 N5 90.02(17) . .
N4 Cd2 N4 89.4(4) 2_656 .
N8 Cd2 N4 99.9(3) 3_556 .
N8 Cd2 N4 99.9(3) 4 2_656
N8 Cd2 N4 103.2(3) 4 .
N8 Cd2 N4 103.2(3) 3_556 2_656
N8 Cd2 N8 147.2(3) 4 3_556
O5 S1 O6 109.1(6) . .
O5 S1 C33 106.1(3) . .
O6 S1 C33 105.6(4) . .
O7 S1 O5 116.8(6) . .
O7 S1 O6 112.6(6) . .
O7 S1 C33 105.8(3) . .
C35 O2 Cd1 106.7(4) . .
C36 O3 Cd1 89.0(3) . 1_545
C36 O4 Cd1 95.1(3) . 1_545
H8A O8 H8B 109.6 . .
H9A O9 H9B 143.2 . .
C1 N1 Cd1 128.3(5) . .
C1 N1 C2 103.6(6) . .
C2 N1 Cd1 127.6(5) . .
C1 N2 C4 128.9(7) . .
C3 N2 C1 104.7(6) . .
C3 N2 C4 125.7(6) . .
C12 N3 C11 128.0(9) . .
C12 N3 C14 105.0(8) . .
C14 N3 C11 126.9(8) . .
C12 N4 Cd2 125.8(6) . .
C12 N4 C13 105.4(8) . .
C13 N4 Cd2 128.6(7) . .
C15 N5 Cd1 129.5(4) . .
C15 N5 C16 104.6(5) . .
C16 N5 Cd1 125.1(4) . .
C15 N6 C18 127.0(6) . .
C17 N6 C15 108.2(5) . .
C17 N6 C18 124.8(6) . .
C26 N7 C25 125.6(7) . .
C26 N7 C27 105.9(7) . .
C27 N7 C25 128.4(8) . .
C26 N8 Cd2 127.0(5) . 3_444
C26 N8 C28 105.3(7) . .
C28 N8 Cd2 127.7(6) . 3_444
C37 N9 Cd1 128.3(4) . .
C39 N9 Cd1 123.5(4) . .
C39 N9 C37 106.1(6) . .
N1 C1 N2 114.9(7) . .
N1 C1 H1 122.6 . .
N2 C1 H1 122.6 . .
N1 C2 H2 125.7 . .
N1 C2 C3 108.7(7) . .
C3 C2 H2 125.7 . .
N2 C3 C2 107.6(7) . .
N2 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
N2 C4 H4A 109.6 . .
N2 C4 H4B 109.6 . .
N2 C4 C5 110.1(6) . .
H4A C4 H4B 108.2 . .
C5 C4 H4A 109.6 . .
C5 C4 H4B 109.6 . .
C6 C5 C4 119.8(6) . .
C10 C5 C4 120.2(6) . .
C10 C5 C6 119.9(7) . .
C5 C6 H6 119.8 . .
C7 C6 C5 120.4(7) . .
C7 C6 H6 119.8 . .
C6 C7 C11 120.1(8) . .
C8 C7 C6 118.7(8) . .
C8 C7 C11 121.1(8) . .
C7 C8 H8 120.0 . .
C9 C8 C7 120.0(8) . .
C9 C8 H8 120.0 . .
C8 C9 H9 119.0 . .
C10 C9 C8 122.1(8) . .
C10 C9 H9 119.0 . .
C5 C10 H10 120.6 . .
C9 C10 C5 118.8(7) . .
C9 C10 H10 120.6 . .
N3 C11 C7 113.0(7) . .
N3 C11 H11A 109.0 . .
N3 C11 H11B 109.0 . .
C7 C11 H11A 109.0 . .
C7 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N3 C12 H12 123.1 . .
N4 C12 N3 113.8(8) . .
N4 C12 H12 123.1 . .
N4 C13 H13 125.1 . .
N4 C13 C14 109.9(8) . .
C14 C13 H13 125.1 . .
N3 C14 H14 127.1 . .
C13 C14 N3 105.8(7) . .
C13 C14 H14 127.1 . .
N5 C15 N6 110.5(6) . .
N5 C15 H15 124.7 . .
N6 C15 H15 124.7 . .
N5 C16 H16 124.3 . .
N5 C16 C17 111.4(5) . .
C17 C16 H16 124.3 . .
N6 C17 C16 105.2(5) . .
N6 C17 H17 127.4 . .
C16 C17 H17 127.4 . .
N6 C18 H18A 109.1 . .
N6 C18 H18B 109.1 . .
N6 C18 C19 112.6(6) . .
H18A C18 H18B 107.8 . .
C19 C18 H18A 109.1 . .
C19 C18 H18B 109.1 . .
C20 C19 C18 118.9(8) . .
C24 C19 C18 123.5(7) . .
C24 C19 C20 117.6(8) . .
C19 C20 H20 119.1 . .
C21 C20 C19 121.9(9) . .
C21 C20 H20 119.1 . .
C20 C21 C25 119.7(8) . .
C22 C21 C20 119.5(7) . .
C22 C21 C25 120.6(8) . .
C21 C22 H22 119.7 . .
C21 C22 C23 120.6(9) . .
C23 C22 H22 119.7 . .
C22 C23 H23 120.4 . .
C22 C23 C24 119.1(9) . .
C24 C23 H23 120.4 . .
C19 C24 C23 121.2(7) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
N7 C25 C21 112.2(8) . .
N7 C25 H25A 109.2 . .
N7 C25 H25B 109.2 . .
C21 C25 H25A 109.2 . .
C21 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
N7 C26 H26 123.7 . .
N8 C26 N7 112.5(7) . .
N8 C26 H26 123.7 . .
N7 C27 H27 126.3 . .
C28 C27 N7 107.3(8) . .
C28 C27 H27 126.3 . .
N8 C28 H28 125.5 . .
C27 C28 N8 108.9(8) . .
C27 C28 H28 125.5 . .
C30 C29 C34 119.2(5) . .
C30 C29 C35 121.0(6) . .
C34 C29 C35 119.8(5) . .
C29 C30 H30 119.7 . .
C31 C30 C29 120.6(6) . .
C31 C30 H30 119.7 . .
C30 C31 C32 120.0(5) . .
C30 C31 C36 120.6(5) . .
C32 C31 C36 119.4(5) . .
C31 C32 H32 120.3 . .
C33 C32 C31 119.4(5) . .
C33 C32 H32 120.3 . .
C32 C33 S1 121.0(4) . .
C32 C33 C34 121.2(6) . .
C34 C33 S1 117.9(4) . .
C29 C34 H34 120.2 . .
C33 C34 C29 119.7(5) . .
C33 C34 H34 120.2 . .
O1 C35 O2 125.5(6) . .
O1 C35 C29 120.3(5) . .
O2 C35 C29 114.2(6) . .
O3 C36 O4 122.0(5) . .
O3 C36 C31 118.8(5) . .
O4 C36 C31 119.2(5) . .
N9 C37 H37 127.0 . .
N9 C37 H37A 122.0 . .
N9 C37 N10 105.9(11) . .
N10 C37 H37 127.0 . .
C38A C37 N9 116.0(14) . .
C38A C37 H37A 122.0 . .
N9 C39 H39 126.1 . .
N9 C39 H39A 123.0 . .
N9 C39 C38 107.7(11) . .
C38 C39 H39 126.1 . .
N10A C39 N9 114.0(11) . .
N10A C39 H39A 123.0 . .
H40A C40 H40B 108.8 . .
H40C C40 H40D 107.3 . .
C41 C40 H40A 110.7 . .
C41 C40 H40B 110.7 . .
C41 C40 H40C 108.1 . .
C41 C40 H40D 108.1 . .
C41 C40 N10 105.4(11) . .
N10 C40 H40A 110.7 . .
N10 C40 H40B 110.7 . .
C38A C40 H40C 108.1 . .
C38A C40 H40D 108.1 . .
C38A C40 C41 116.6(13) . .
C42 C41 C40 119.9(6) . .
C42 C41 C46 120.0 . .
C46 C41 C40 119.5(6) . .
C41 C42 H42 120.0 . .
C41 C42 C43 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 H43 120.0 . .
C42 C43 C44 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 C47 118.7(7) . .
C46 C45 C47 120.8(7) . .
C41 C46 H46 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C45 C47 H47A 111.3 . .
C45 C47 H47B 111.3 . .
C45 C47 H47C 108.9 . .
C45 C47 H47D 108.9 . .
H47A C47 H47B 109.2 . .
H47C C47 H47D 107.7 . .
C38 C47 C45 102.5(12) 7 .
C38 C47 H47A 111.3 7 .
C38 C47 H47B 111.3 7 .
N10A C47 C45 113.5(12) 7 .
N10A C47 H47C 108.9 7 .
N10A C47 H47D 108.9 7 .
C37 N10 C40 115.5(15) . .
C38 N10 C37 115(2) . .
C38 N10 C40 128(2) . .
C47 C38 C39 104.9(14) 7 .
N10 C38 C39 103(2) . .
N10 C38 C47 142(3) . 7
C37 C38A C40 129(2) . .
C37 C38A N10A 93.0(18) . .
C40 C38A N10A 127.6(19) . .
C39 N10A C47 127.3(16) . 7
C39 N10A C38A 107.1(17) . .
C47 N10A C38A 123.5(16) 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.261(4) .
Cd1 O3 2.536(5) 1_565
Cd1 O4 2.395(4) 1_565
Cd1 N1 2.373(6) .
Cd1 N5 2.372(5) .
Cd1 N9 2.313(5) .
Cd2 N4 2.308(8) .
Cd2 N4 2.308(8) 2_656
Cd2 N8 2.205(6) 4
Cd2 N8 2.205(6) 3_556
S1 O5 1.416(6) .
S1 O6 1.437(7) .
S1 O7 1.401(7) .
S1 C33 1.805(7) .
O1 C35 1.240(8) .
O2 C35 1.279(8) .
O3 Cd1 2.536(5) 1_545
O3 C36 1.258(7) .
O4 Cd1 2.395(4) 1_545
O4 C36 1.275(7) .
O8 H8A 0.8499 .
O8 H8B 0.8500 .
O9 H9A 0.8489 .
O9 H9B 0.8496 .
N1 C1 1.301(9) .
N1 C2 1.335(9) .
N2 C1 1.335(9) .
N2 C3 1.313(9) .
N2 C4 1.478(8) .
N3 C11 1.474(11) .
N3 C12 1.324(12) .
N3 C14 1.364(10) .
N4 C12 1.272(14) .
N4 C13 1.336(10) .
N5 C15 1.341(7) .
N5 C16 1.366(7) .
N6 C15 1.365(8) .
N6 C17 1.358(8) .
N6 C18 1.478(8) .
N7 C25 1.436(12) .
N7 C26 1.323(9) .
N7 C27 1.379(11) .
N8 Cd2 2.205(6) 3_444
N8 C26 1.315(9) .
N8 C28 1.376(10) .
N9 C37 1.377(8) .
N9 C39 1.327(8) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C2 C3 1.393(10) .
C3 H3 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.513(9) .
C5 C6 1.407(9) .
C5 C10 1.389(10) .
C6 H6 0.9300 .
C6 C7 1.393(10) .
C7 C8 1.391(12) .
C7 C11 1.518(12) .
C8 H8 0.9300 .
C8 C9 1.383(13) .
C9 H9 0.9300 .
C9 C10 1.371(12) .
C10 H10 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.348(12) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.368(9) .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.534(11) .
C19 C20 1.406(10) .
C19 C24 1.390(12) .
C20 H20 0.9300 .
C20 C21 1.381(12) .
C21 C22 1.380(13) .
C21 C25 1.514(10) .
C22 H22 0.9300 .
C22 C23 1.394(11) .
C23 H23 0.9300 .
C23 C24 1.403(12) .
C24 H24 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C27 C28 1.337(13) .
C28 H28 0.9300 .
C29 C30 1.401(7) .
C29 C34 1.405(9) .
C29 C35 1.530(8) .
C30 H30 0.9300 .
C30 C31 1.394(8) .
C31 C32 1.407(8) .
C31 C36 1.510(7) .
C32 H32 0.9300 .
C32 C33 1.378(7) .
C33 C34 1.402(8) .
C34 H34 0.9300 .
C37 H37 0.9300 .
C37 H37A 0.9300 .
C37 N10 1.39(2) .
C37 C38A 1.34(3) .
C39 H39 0.9300 .
C39 H39A 0.9300 .
C39 C38 1.520(19) .
C39 N10A 1.194(17) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 H40C 0.9700 .
C40 H40D 0.9700 .
C40 C41 1.536(12) .
C40 N10 1.58(3) .
C40 C38A 1.44(3) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 H42 0.9300 .
C42 C43 1.3900 .
C43 H43 0.9300 .
C43 C44 1.3900 .
C44 H44 0.9300 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C45 C47 1.521(13) .
C46 H46 0.9300 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C47 H47D 0.9700 .
C47 C38 1.46(3) 7
C47 N10A 1.44(2) 7
N10 C38 1.19(4) .
C38 C47 1.46(3) 7
C38A N10A 1.69(4) .
N10A C47 1.44(2) 7
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
Cd1 O2 C35 O1 6.0(7) . .
Cd1 O2 C35 C29 -173.5(4) . .
Cd1 O3 C36 O4 -7.8(5) 1_545 .
Cd1 O3 C36 C31 172.1(4) 1_545 .
Cd1 O4 C36 O3 8.3(6) 1_545 .
Cd1 O4 C36 C31 -171.6(4) 1_545 .
Cd1 N1 C1 N2 179.7(6) . .
Cd1 N1 C2 C3 -179.4(6) . .
Cd1 N5 C15 N6 170.8(4) . .
Cd1 N5 C16 C17 -172.0(4) . .
Cd1 N9 C37 N10 160.1(10) . .
Cd1 N9 C37 C38A 172.1(13) . .
Cd1 N9 C39 C38 -169.9(9) . .
Cd1 N9 C39 N10A -157.3(9) . .
Cd2 N4 C12 N3 -176.6(6) . .
Cd2 N4 C13 C14 174.7(6) . .
Cd2 N8 C26 N7 179.3(4) 3_444 .
Cd2 N8 C28 C27 -179.1(6) 3_444 .
S1 C33 C34 C29 -178.5(5) . .
O5 S1 C33 C32 20.7(8) . .
O5 S1 C33 C34 -159.6(7) . .
O6 S1 C33 C32 136.4(7) . .
O6 S1 C33 C34 -43.9(7) . .
O7 S1 C33 C32 -103.9(7) . .
O7 S1 C33 C34 75.7(7) . .
N1 C2 C3 N2 -5.7(12) . .
N2 C4 C5 C6 -104.0(7) . .
N2 C4 C5 C10 72.6(8) . .
N4 C13 C14 N3 1.7(11) . .
N5 C16 C17 N6 1.3(7) . .
N6 C18 C19 C20 -142.3(8) . .
N6 C18 C19 C24 36.9(12) . .
N7 C27 C28 N8 0.3(10) . .
N9 C37 N10 C40 -178.7(12) . .
N9 C37 N10 C38 14(3) . .
N9 C37 C38A C40 -161.0(16) . .
N9 C37 C38A N10A -15(2) . .
N9 C39 C38 C47 166.9(12) . 7
N9 C39 C38 N10 13(2) . .
N9 C39 N10A C47 179.5(13) . 7
N9 C39 N10A C38A -17(2) . .
C1 N1 C2 C3 7.6(11) . .
C1 N2 C3 C2 1.1(11) . .
C1 N2 C4 C5 -106.8(10) . .
C2 N1 C1 N2 -7.4(12) . .
C3 N2 C1 N1 4.0(12) . .
C3 N2 C4 C5 61.5(12) . .
C4 N2 C1 N1 174.2(9) . .
C4 N2 C3 C2 -169.5(8) . .
C4 C5 C6 C7 174.6(6) . .
C4 C5 C10 C9 -173.4(7) . .
C5 C6 C7 C8 0.5(10) . .
C5 C6 C7 C11 -178.3(6) . .
C6 C5 C10 C9 3.1(10) . .
C6 C7 C8 C9 -0.1(12) . .
C6 C7 C11 N3 -87.2(10) . .
C7 C8 C9 C10 1.4(13) . .
C8 C7 C11 N3 94.1(10) . .
C8 C9 C10 C5 -2.8(12) . .
C10 C5 C6 C7 -2.0(10) . .
C11 N3 C12 N4 179.5(8) . .
C11 N3 C14 C13 -179.4(8) . .
C11 C7 C8 C9 178.6(8) . .
C12 N3 C11 C7 109.2(12) . .
C12 N3 C14 C13 -2.4(11) . .
C12 N4 C13 C14 -0.2(12) . .
C13 N4 C12 N3 -1.5(14) . .
C14 N3 C11 C7 -74.5(11) . .
C14 N3 C12 N4 2.5(13) . .
C15 N5 C16 C17 -1.2(7) . .
C15 N6 C17 C16 -0.9(7) . .
C15 N6 C18 C19 -98.2(8) . .
C16 N5 C15 N6 0.5(7) . .
C17 N6 C15 N5 0.3(8) . .
C17 N6 C18 C19 85.5(9) . .
C18 N6 C15 N5 -176.5(6) . .
C18 N6 C17 C16 176.0(6) . .
C18 C19 C20 C21 -178.0(9) . .
C18 C19 C24 C23 177.7(9) . .
C19 C20 C21 C22 -2.2(16) . .
C19 C20 C21 C25 -177.2(9) . .
C20 C19 C24 C23 -3.0(15) . .
C20 C21 C22 C23 2.1(16) . .
C20 C21 C25 N7 86.6(13) . .
C21 C22 C23 C24 -2.4(16) . .
C22 C21 C25 N7 -88.3(11) . .
C22 C23 C24 C19 2.9(16) . .
C24 C19 C20 C21 2.7(14) . .
C25 N7 C26 N8 175.7(7) . .
C25 N7 C27 C28 -176.0(7) . .
C25 C21 C22 C23 177.0(10) . .
C26 N7 C25 C21 -85.1(10) . .
C26 N7 C27 C28 0.2(9) . .
C26 N8 C28 C27 -0.7(10) . .
C27 N7 C25 C21 90.5(10) . .
C27 N7 C26 N8 -0.7(9) . .
C28 N8 C26 N7 0.9(9) . .
C29 C30 C31 C32 -0.2(8) . .
C29 C30 C31 C36 -178.5(5) . .
C30 C29 C34 C33 -1.7(9) . .
C30 C29 C35 O1 9.0(8) . .
C30 C29 C35 O2 -171.5(5) . .
C30 C31 C32 C33 -0.3(8) . .
C30 C31 C36 O3 2.6(8) . .
C30 C31 C36 O4 -177.4(5) . .
C31 C32 C33 S1 179.5(4) . .
C31 C32 C33 C34 -0.2(10) . .
C32 C31 C36 O3 -175.7(5) . .
C32 C31 C36 O4 4.2(8) . .
C32 C33 C34 C29 1.2(10) . .
C34 C29 C30 C31 1.2(8) . .
C34 C29 C35 O1 -170.0(6) . .
C34 C29 C35 O2 9.5(8) . .
C35 C29 C30 C31 -177.8(5) . .
C35 C29 C34 C33 177.3(5) . .
C36 C31 C32 C33 178.1(5) . .
C37 N9 C39 C38 -5.0(11) . .
C37 N9 C39 N10A 7.6(12) . .
C37 N10 C38 C39 -17(3) . .
C37 N10 C38 C47 -152(2) . 7
C37 C38A N10A C39 19(2) . .
C37 C38A N10A C47 -176.6(12) . 7
C39 N9 C37 N10 -3.9(11) . .
C39 N9 C37 C38A 8.1(14) . .
C40 C41 C42 C43 -171.3(11) . .
C40 C41 C46 C45 171.3(11) . .
C40 N10 C38 C39 178.5(14) . .
C40 N10 C38 C47 43(5) . 7
C40 C38A N10A C39 165.8(19) . .
C40 C38A N10A C47 -30(4) . 7
C41 C40 N10 C37 99.7(15) . .
C41 C40 N10 C38 -95(3) . .
C41 C40 C38A C37 75(2) . .
C41 C40 C38A N10A -61(3) . .
C41 C42 C43 C44 0.0 . .
C42 C41 C46 C45 0.0 . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C43 C44 C45 C47 -172.6(10) . .
C44 C45 C46 C41 0.0 . .
C44 C45 C47 C38 79.3(12) . 7
C44 C45 C47 N10A 94.1(12) . 7
C46 C41 C42 C43 0.0 . .
C46 C45 C47 C38 -93.3(13) . 7
C46 C45 C47 N10A -78.4(13) . 7
C47 C45 C46 C41 172.5(10) . .
N10 C40 C41 C42 -18.8(15) . .
N10 C40 C41 C46 169.9(10) . .
C38A C40 C41 C42 -12.5(19) . .
C38A C40 C41 C46 176.2(14) . .
