#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034357.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_7034357
loop_
_publ_author_name
'Matlachowski, Corinna'
'Schwalbe, Matthias'
_publ_section_title
;
 Photochemical CO2-reduction catalyzed by mono- and dinuclear
 phenanthroline-extended tetramesityl porphyrin complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6480
_journal_page_last               6489
_journal_paper_doi               10.1039/c4dt03846k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C100 H90 Cd8 N4 O2 S15'
_chemical_formula_weight         2759.86
_chemical_name_systematic        'Cd8S(SPh)14(DMF)(bpy) coordination polymer'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-25 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.004(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5519(14)
_cell_length_b                   26.283(3)
_cell_length_c                   32.050(4)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      2.61
_cell_volume                     11305(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1563
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.747
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         19880
_refine_ls_number_restraints     1071
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0706
_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)+(0.0906P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                9291
_reflns_number_total             19880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03846k2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034356--7034357.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7034357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.02766(7) 0.27745(4) 0.22017(3) 0.0600(3) Uani 1 1 d U
Cd2 Cd -0.04904(7) 0.22370(4) 0.10046(3) 0.0598(3) Uani 1 1 d U
Cd3 Cd 0.25884(7) 0.23615(4) 0.17178(3) 0.0548(3) Uani 1 1 d U
Cd4 Cd 0.08658(7) 0.13913(4) 0.22367(3) 0.0546(3) Uani 1 1 d U
Cd5 Cd -0.07252(7) 0.07677(4) 0.13218(3) 0.0566(3) Uani 1 1 d U
Cd6 Cd 0.19842(7) 0.10584(4) 0.11994(3) 0.0529(3) Uani 1 1 d U
Cd7 Cd 0.23458(8) 0.22878(4) 0.04659(3) 0.0687(3) Uani 1 1 d U
Cd8 Cd 0.38013(7) 0.10615(4) 0.23242(3) 0.0632(3) Uani 1 1 d U
S1 S 0.0864(3) 0.21181(15) 0.27579(12) 0.0713(10) Uani 1 1 d U
S2 S 0.1692(3) 0.31837(13) 0.18961(12) 0.0635(9) Uani 1 1 d U
S3 S -0.1192(2) 0.25844(14) 0.16492(11) 0.0636(9) Uani 1 1 d U
S4 S -0.0944(2) 0.11156(14) 0.20428(11) 0.0588(9) Uani 1 1 d U
S5 S 0.3634(2) 0.20240(14) 0.23915(11) 0.0583(9) Uani 1 1 d U
S6 S 0.2108(2) 0.07169(14) 0.24882(11) 0.0603(9) Uani 1 1 d U
S7 S -0.1170(2) 0.13729(13) 0.07301(10) 0.0522(8) Uani 1 1 d U
S8 S 0.0890(3) 0.27400(17) 0.07667(18) 0.1049(16) Uani 1 1 d U
S9 S 0.0907(2) 0.03005(13) 0.13655(10) 0.0550(8) Uani 1 1 d U
S10 S 0.5288(3) 0.0609(2) 0.26529(15) 0.1051(16) Uani 1 1 d U
S11 S 0.3770(2) 0.09250(14) 0.15234(11) 0.0619(9) Uani 1 1 d U
S12 S 0.1757(3) 0.13583(14) 0.04444(11) 0.0641(9) Uani 1 1 d U
S13 S 0.3647(2) 0.24255(14) 0.11252(11) 0.0622(9) Uani 1 1 d U
S14 S 0.2826(5) 0.2642(2) -0.01822(15) 0.125(2) Uani 1 1 d U
S15 S 0.1124(2) 0.17688(12) 0.15382(10) 0.0474(7) Uani 1 1 d U
O1 O -0.1850(9) 0.2607(4) 0.0550(3) 0.105(3) Uani 1 1 d DU
N1 N -0.0399(8) 0.3395(5) 0.2589(4) 0.068(3) Uani 1 1 d U
N2 N -0.3070(7) 0.5159(4) 0.3652(3) 0.064(3) Uani 1 1 d U
N3 N -0.3193(14) 0.3108(7) 0.0291(6) 0.196(9) Uani 1 1 d DU
C1 C -0.0706(10) 0.3267(6) 0.2949(5) 0.077(4) Uani 1 1 d U
H1 H -0.0566 0.2941 0.3055 0.093 Uiso 1 1 calc R
C2 C -0.1218(11) 0.3592(5) 0.3170(5) 0.082(4) Uani 1 1 d U
H2 H -0.1434 0.3483 0.3418 0.098 Uiso 1 1 calc R
C3 C -0.1421(9) 0.4086(5) 0.3027(4) 0.059(3) Uani 1 1 d U
C4 C -0.1051(10) 0.4220(5) 0.2663(4) 0.067(4) Uani 1 1 d U
H4 H -0.1132 0.4550 0.2559 0.081 Uiso 1 1 calc R
C5 C -0.0555(11) 0.3857(6) 0.2450(5) 0.076(4) Uani 1 1 d U
H5 H -0.0328 0.3949 0.2200 0.091 Uiso 1 1 calc R
C6 C -0.1953(9) 0.4460(5) 0.3268(4) 0.062(3) Uani 1 1 d U
C7 C -0.1695(9) 0.4958(5) 0.3287(4) 0.064(3) Uani 1 1 d U
H7 H -0.1144 0.5073 0.3171 0.077 Uiso 1 1 calc R
C8 C -0.2280(9) 0.5296(5) 0.3486(4) 0.065(4) Uani 1 1 d U
H8 H -0.2098 0.5638 0.3502 0.078 Uiso 1 1 calc R
C9 C -0.2751(11) 0.4308(6) 0.3462(5) 0.083(4) Uani 1 1 d U
H9 H -0.2927 0.3967 0.3471 0.100 Uiso 1 1 calc R
C10 C -0.3277(11) 0.4674(6) 0.3641(5) 0.081(4) Uani 1 1 d U
H10 H -0.3823 0.4569 0.3765 0.097 Uiso 1 1 calc R
C11 C -0.0102(14) 0.1929(6) 0.3040(6) 0.093(4) Uani 1 1 d U
C12 C 0.0181(18) 0.1747(9) 0.3444(7) 0.149(7) Uani 1 1 d U
H12 H 0.0845 0.1725 0.3565 0.179 Uiso 1 1 calc R
C13 C -0.061(2) 0.1598(12) 0.3660(8) 0.186(9) Uani 1 1 d U
H13 H -0.0443 0.1487 0.3936 0.223 Uiso 1 1 calc R
C14 C -0.161(2) 0.1600(12) 0.3504(8) 0.172(9) Uani 1 1 d U
H14 H -0.2104 0.1469 0.3650 0.206 Uiso 1 1 calc R
C15 C -0.1811(15) 0.1810(8) 0.3120(7) 0.129(6) Uani 1 1 d U
H15 H -0.2474 0.1862 0.3009 0.155 Uiso 1 1 calc R
C16 C -0.1099(13) 0.1952(7) 0.2882(6) 0.104(5) Uani 1 1 d U
H16 H -0.1290 0.2066 0.2608 0.125 Uiso 1 1 calc R
C21 C 0.2387(11) 0.3507(6) 0.2322(5) 0.074(3) Uani 1 1 d U
C22 C 0.2628(11) 0.3289(6) 0.2706(5) 0.085(4) Uani 1 1 d U
H22 H 0.2412 0.2962 0.2757 0.102 Uiso 1 1 calc R
C23 C 0.3227(14) 0.3573(7) 0.3036(6) 0.115(5) Uani 1 1 d U
H23 H 0.3428 0.3426 0.3298 0.138 Uiso 1 1 calc R
C24 C 0.3498(15) 0.4071(9) 0.2953(8) 0.124(6) Uani 1 1 d U
H24 H 0.3887 0.4258 0.3160 0.149 Uiso 1 1 calc R
C25 C 0.3205(17) 0.4274(8) 0.2586(8) 0.130(7) Uani 1 1 d U
H25 H 0.3360 0.4612 0.2540 0.157 Uiso 1 1 calc R
C26 C 0.2678(13) 0.4002(6) 0.2268(6) 0.105(5) Uani 1 1 d U
H26 H 0.2509 0.4155 0.2006 0.125 Uiso 1 1 calc R
C31 C -0.1587(12) 0.3222(6) 0.1469(5) 0.078(4) Uani 1 1 d U
C32 C -0.2573(13) 0.3334(8) 0.1433(5) 0.110(5) Uani 1 1 d U
H32 H -0.3029 0.3096 0.1505 0.131 Uiso 1 1 calc R
C33 C -0.2881(17) 0.3810(10) 0.1286(7) 0.139(7) Uani 1 1 d U
H33 H -0.3546 0.3902 0.1275 0.167 Uiso 1 1 calc R
C34 C -0.223(2) 0.4140(9) 0.1160(8) 0.146(8) Uani 1 1 d U
H34 H -0.2453 0.4446 0.1035 0.176 Uiso 1 1 calc R
C35 C -0.1299(17) 0.4033(7) 0.1213(7) 0.127(6) Uani 1 1 d U
H35 H -0.0847 0.4281 0.1156 0.152 Uiso 1 1 calc R
C36 C -0.0937(14) 0.3555(6) 0.1355(5) 0.093(5) Uani 1 1 d U
H36 H -0.0266 0.3474 0.1369 0.112 Uiso 1 1 calc R
C41 C -0.1120(9) 0.0569(6) 0.2357(4) 0.066(3) Uani 1 1 d U
C42 C -0.1834(11) 0.0576(7) 0.2625(5) 0.089(4) Uani 1 1 d U
H42 H -0.2234 0.0862 0.2634 0.106 Uiso 1 1 calc R
C43 C -0.1963(13) 0.0166(9) 0.2879(5) 0.110(5) Uani 1 1 d U
H43 H -0.2400 0.0190 0.3078 0.132 Uiso 1 1 calc R
C44 C -0.1448(12) -0.0281(9) 0.2841(6) 0.116(6) Uani 1 1 d U
H44 H -0.1580 -0.0571 0.2990 0.139 Uiso 1 1 calc R
C45 C -0.0738(11) -0.0284(7) 0.2578(6) 0.105(5) Uani 1 1 d U
H45 H -0.0352 -0.0574 0.2565 0.126 Uiso 1 1 calc R
C46 C -0.0573(11) 0.0132(6) 0.2329(5) 0.081(4) Uani 1 1 d U
H46 H -0.0098 0.0115 0.2146 0.097 Uiso 1 1 calc R
C51 C 0.4838(9) 0.2273(6) 0.2361(4) 0.063(3) Uani 1 1 d U
C52 C 0.5540(10) 0.2029(6) 0.2171(5) 0.079(4) Uani 1 1 d U
H52 H 0.5392 0.1717 0.2040 0.095 Uiso 1 1 calc R
C53 C 0.6453(11) 0.2237(8) 0.2172(6) 0.104(5) Uani 1 1 d U
H53 H 0.6931 0.2053 0.2053 0.124 Uiso 1 1 calc R
C54 C 0.6698(12) 0.2695(8) 0.2336(5) 0.101(5) Uani 1 1 d U
H54 H 0.7329 0.2829 0.2325 0.122 Uiso 1 1 calc R
C55 C 0.6025(11) 0.2959(7) 0.2516(5) 0.098(5) Uani 1 1 d U
H55 H 0.6178 0.3284 0.2621 0.117 Uiso 1 1 calc R
C56 C 0.5067(10) 0.2742(6) 0.2547(5) 0.080(4) Uani 1 1 d U
H56 H 0.4612 0.2912 0.2689 0.096 Uiso 1 1 calc R
C61 C 0.2115(8) 0.0731(6) 0.3050(3) 0.095(5) Uani 1 1 d GDU
C62 C 0.1241(7) 0.0628(6) 0.3216(4) 0.130(6) Uani 1 1 d GDU
H62 H 0.0642 0.0596 0.3037 0.156 Uiso 1 1 calc R
C63 C 0.1264(10) 0.0573(7) 0.3648(4) 0.161(8) Uani 1 1 d GDU
H63 H 0.0680 0.0504 0.3759 0.193 Uiso 1 1 calc R
C64 C 0.2160(13) 0.0620(8) 0.3915(3) 0.223(11) Uani 1 1 d GDU
H64 H 0.2176 0.0583 0.4204 0.268 Uiso 1 1 calc R
C65 C 0.3034(10) 0.0724(9) 0.3749(4) 0.266(11) Uani 1 1 d GDU
H65 H 0.3633 0.0756 0.3927 0.319 Uiso 1 1 calc R
C66 C 0.3011(7) 0.0779(8) 0.3316(4) 0.234(10) Uani 1 1 d GDU
H66 H 0.3595 0.0848 0.3205 0.281 Uiso 1 1 calc R
C71 C -0.2491(9) 0.1395(5) 0.0709(4) 0.054(3) Uani 1 1 d U
C72 C -0.2962(9) 0.1564(6) 0.1036(4) 0.067(4) Uani 1 1 d U
H72 H -0.2581 0.1673 0.1284 0.080 Uiso 1 1 calc R
C73 C -0.4017(11) 0.1577(6) 0.1004(5) 0.084(4) Uani 1 1 d U
H73 H -0.4320 0.1677 0.1234 0.101 Uiso 1 1 calc R
C74 C -0.4569(12) 0.1447(7) 0.0645(6) 0.100(5) Uani 1 1 d U
H74 H -0.5260 0.1453 0.0625 0.120 Uiso 1 1 calc R
C75 C -0.4120(12) 0.1301(9) 0.0295(6) 0.133(7) Uani 1 1 d U
H75 H -0.4500 0.1241 0.0035 0.160 Uiso 1 1 calc R
C76 C -0.3063(11) 0.1248(7) 0.0351(5) 0.107(6) Uani 1 1 d U
H76 H -0.2760 0.1108 0.0134 0.129 Uiso 1 1 calc R
C81 C 0.0637(13) 0.3283(5) 0.0486(6) 0.143(6) Uani 1 1 d GU
C82 C -0.0062(14) 0.3287(6) 0.0125(6) 0.211(9) Uani 1 1 d GU
H82 H -0.0324 0.2982 0.0011 0.253 Uiso 1 1 calc R
C83 C -0.0369(13) 0.3746(9) -0.0065(6) 0.252(12) Uani 1 1 d GU
H83 H -0.0836 0.3749 -0.0307 0.302 Uiso 1 1 calc R
C84 C 0.0022(16) 0.4201(6) 0.0106(7) 0.274(13) Uani 1 1 d GU
H84 H -0.0183 0.4509 -0.0021 0.328 Uiso 1 1 calc R
C85 C 0.0721(17) 0.4197(5) 0.0468(7) 0.234(11) Uani 1 1 d GU
H85 H 0.0983 0.4502 0.0582 0.281 Uiso 1 1 calc R
C86 C 0.1028(13) 0.3738(7) 0.0658(5) 0.207(9) Uani 1 1 d GU
H86 H 0.1495 0.3735 0.0900 0.248 Uiso 1 1 calc R
C91 C 0.0831(9) -0.0162(5) 0.0946(4) 0.055(3) Uani 1 1 d U
C92 C 0.1564(11) -0.0509(5) 0.0959(5) 0.071(4) Uani 1 1 d U
H92 H 0.2096 -0.0489 0.1175 0.086 Uiso 1 1 calc R
C93 C 0.1561(14) -0.0885(6) 0.0674(5) 0.095(5) Uani 1 1 d U
H93 H 0.2068 -0.1125 0.0690 0.114 Uiso 1 1 calc R
C94 C 0.0724(15) -0.0892(7) 0.0344(6) 0.101(5) Uani 1 1 d U
H94 H 0.0674 -0.1145 0.0140 0.121 Uiso 1 1 calc R
C95 C 0.0032(14) -0.0542(7) 0.0330(5) 0.098(5) Uani 1 1 d U
H95 H -0.0488 -0.0552 0.0108 0.117 Uiso 1 1 calc R
C96 C 0.0030(11) -0.0160(6) 0.0627(4) 0.076(4) Uani 1 1 d U
H96 H -0.0474 0.0082 0.0612 0.092 Uiso 1 1 calc R
C101 C 0.5511(13) 0.0804(9) 0.3164(6) 0.114(6) Uani 1 1 d U
C102 C 0.570(2) 0.0490(11) 0.3478(8) 0.171(8) Uani 1 1 d U
H102 H 0.5713 0.0144 0.3418 0.205 Uiso 1 1 calc R
C103 C 0.587(3) 0.0631(14) 0.3874(9) 0.216(10) Uani 1 1 d U
H103 H 0.5922 0.0377 0.4077 0.260 Uiso 1 1 calc R
C104 C 0.600(2) 0.1171(13) 0.4026(9) 0.201(10) Uani 1 1 d U
H104 H 0.6223 0.1265 0.4304 0.241 Uiso 1 1 calc R
C105 C 0.5743(19) 0.1524(11) 0.3686(7) 0.169(8) Uani 1 1 d U
H105 H 0.5709 0.1871 0.3739 0.203 Uiso 1 1 calc R
C106 C 0.5539(15) 0.1339(9) 0.3273(6) 0.128(6) Uani 1 1 d U
H106 H 0.5415 0.1575 0.3055 0.153 Uiso 1 1 calc R
C111 C 0.3929(9) 0.0256(6) 0.1446(5) 0.068(3) Uani 1 1 d U
C112 C 0.3775(11) -0.0102(6) 0.1743(5) 0.078(4) Uani 1 1 d U
H112 H 0.3586 -0.0001 0.1998 0.094 Uiso 1 1 calc R
C113 C 0.3898(13) -0.0606(7) 0.1663(7) 0.105(5) Uani 1 1 d U
H113 H 0.3799 -0.0844 0.1868 0.126 Uiso 1 1 calc R
C114 C 0.4154(13) -0.0764(8) 0.1300(8) 0.113(6) Uani 1 1 d U
H114 H 0.4196 -0.1110 0.1245 0.136 Uiso 1 1 calc R
C115 C 0.4355(12) -0.0419(8) 0.1008(7) 0.111(6) Uani 1 1 d U
H115 H 0.4589 -0.0527 0.0764 0.133 Uiso 1 1 calc R
C116 C 0.4213(10) 0.0092(7) 0.1074(5) 0.087(4) Uani 1 1 d U
H116 H 0.4309 0.0326 0.0866 0.104 Uiso 1 1 calc R
C121 C 0.2495(10) 0.0952(6) 0.0158(4) 0.067(3) Uani 1 1 d U
C122 C 0.2492(13) 0.0451(7) 0.0211(5) 0.097(5) Uani 1 1 d U
H122 H 0.2147 0.0318 0.0418 0.117 Uiso 1 1 calc R
C123 C 0.2982(15) 0.0109(8) -0.0029(6) 0.121(6) Uani 1 1 d U
H123 H 0.2972 -0.0240 0.0018 0.146 Uiso 1 1 calc R
C124 C 0.3472(14) 0.0313(9) -0.0332(6) 0.118(6) Uani 1 1 d U
H124 H 0.3803 0.0099 -0.0497 0.142 Uiso 1 1 calc R
C125 C 0.3486(13) 0.0828(8) -0.0398(6) 0.108(5) Uani 1 1 d U
H125 H 0.3821 0.0958 -0.0609 0.130 Uiso 1 1 calc R
C126 C 0.3005(12) 0.1155(7) -0.0155(5) 0.093(4) Uani 1 1 d U
H126 H 0.3021 0.1505 -0.0198 0.111 Uiso 1 1 calc R
C131 C 0.3896(8) 0.3080(4) 0.1136(4) 0.075(3) Uani 1 1 d GU
C132 C 0.4275(10) 0.3284(5) 0.1526(3) 0.128(6) Uani 1 1 d GU
H132 H 0.4393 0.3075 0.1761 0.154 Uiso 1 1 calc R
C133 C 0.4478(11) 0.3802(5) 0.1563(4) 0.159(8) Uani 1 1 d GU
H133 H 0.4732 0.3939 0.1824 0.191 Uiso 1 1 calc R
C134 C 0.4301(12) 0.4115(3) 0.1211(6) 0.169(8) Uani 1 1 d GU
H134 H 0.4437 0.4461 0.1236 0.203 Uiso 1 1 calc R
C135 C 0.3922(13) 0.3910(5) 0.0822(5) 0.221(11) Uani 1 1 d GU
H135 H 0.3804 0.4120 0.0586 0.265 Uiso 1 1 calc R
C136 C 0.3719(12) 0.3393(5) 0.0784(3) 0.183(9) Uani 1 1 d GU
H136 H 0.3465 0.3256 0.0524 0.219 Uiso 1 1 calc R
C141 C 0.2064(14) 0.2378(8) -0.0602(5) 0.114(6) Uani 1 1 d U
C142 C 0.2384(16) 0.2391(9) -0.0974(6) 0.127(6) Uani 1 1 d U
H142 H 0.2998 0.2535 -0.1002 0.152 Uiso 1 1 calc R
C143 C 0.1786(18) 0.2184(9) -0.1326(7) 0.138(7) Uani 1 1 d U
H143 H 0.1994 0.2205 -0.1590 0.165 Uiso 1 1 calc R
C144 C 0.0929(16) 0.1959(10) -0.1286(7) 0.147(7) Uani 1 1 d U
H144 H 0.0536 0.1837 -0.1526 0.177 Uiso 1 1 calc R
C145 C 0.0610(16) 0.1901(10) -0.0909(7) 0.152(8) Uani 1 1 d U
H145 H 0.0033 0.1719 -0.0881 0.182 Uiso 1 1 calc R
C146 C 0.1179(15) 0.2123(9) -0.0567(6) 0.133(7) Uani 1 1 d U
H146 H 0.0965 0.2103 -0.0304 0.159 Uiso 1 1 calc R
C147 C -0.2182(14) 0.3019(8) 0.0453(6) 0.197(10) Uani 1 1 d DU
C148 C -0.372(2) 0.2660(10) 0.0159(14) 0.39(3) Uani 1 1 d DU
H14A H -0.3964 0.2683 -0.0136 0.590 Uiso 1 1 calc R
H14B H -0.4270 0.2620 0.0315 0.590 Uiso 1 1 calc R
H14C H -0.3282 0.2372 0.0209 0.590 Uiso 1 1 calc R
C149 C -0.328(2) 0.3603(8) 0.0101(10) 0.32(2) Uani 1 1 d DU
H14D H -0.3010 0.3596 -0.0160 0.479 Uiso 1 1 calc R
H14E H -0.2929 0.3846 0.0288 0.479 Uiso 1 1 calc R
H14F H -0.3975 0.3696 0.0047 0.479 Uiso 1 1 calc R
C1S C 0.325(3) 0.217(2) 0.3649(16) 0.165(16) Uani 0.50 1 d PU
H1S1 H 0.3078 0.2294 0.3367 0.248 Uiso 0.50 1 calc PR
H1S2 H 0.3006 0.1825 0.3663 0.248 Uiso 0.50 1 calc PR
H1S3 H 0.3955 0.2173 0.3726 0.248 Uiso 0.50 1 calc PR
C2S C 0.308(5) 0.220(3) 0.428(2) 0.28(3) Uani 0.50 1 d PU
H2S1 H 0.3710 0.2315 0.4418 0.420 Uiso 0.50 1 calc PR
H2S2 H 0.3135 0.1851 0.4194 0.420 Uiso 0.50 1 calc PR
H2S3 H 0.2594 0.2218 0.4474 0.420 Uiso 0.50 1 calc PR
C3S C 0.187(4) 0.2771(19) 0.3830(17) 0.138(12) Uani 0.50 1 d PU
C4S C 0.336(4) 0.4025(11) 0.9652(15) 0.22(2) Uani 0.50 1 d PDU
H4S1 H 0.3475 0.3887 0.9387 0.330 Uiso 0.50 1 calc PR
H4S2 H 0.2666 0.3983 0.9683 0.330 Uiso 0.50 1 calc PR
H4S3 H 0.3762 0.3850 0.9877 0.330 Uiso 0.50 1 calc PR
C5S C 0.413(3) 0.4795(16) 0.9357(13) 0.21(2) Uani 0.50 1 d PDU
H5S1 H 0.4797 0.4668 0.9386 0.313 Uiso 0.50 1 calc PR
H5S2 H 0.4137 0.5157 0.9397 0.313 Uiso 0.50 1 calc PR
H5S3 H 0.3792 0.4716 0.9081 0.313 Uiso 0.50 1 calc PR
C6S C 0.288(3) 0.4816(15) 0.9881(16) 0.201(18) Uani 0.50 1 d PDU
N1S N 0.278(3) 0.2491(19) 0.3940(13) 0.154(12) Uani 0.50 1 d PU
N2S N 0.360(3) 0.4559(12) 0.9669(11) 0.197(16) Uani 0.50 1 d PDU
O1S O 0.151(3) 0.2897(16) 0.4134(13) 0.201(15) Uani 0.50 1 d PU
O2S O 0.315(3) 0.5232(15) 1.0001(13) 0.247(19) Uani 0.50 1 d PDU
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
N1 Cd1 S2 106.7(3) . .
N1 Cd1 S3 100.6(3) . .
S2 Cd1 S3 112.42(12) . .
N1 Cd1 S1 102.3(3) . .
S2 Cd1 S1 112.60(13) . .
S3 Cd1 S1 119.99(13) . .
O1 Cd2 S8 98.4(3) . .
O1 Cd2 S3 90.3(3) . .
S8 Cd2 S3 115.86(15) . .
O1 Cd2 S7 86.7(3) . .
S8 Cd2 S7 127.89(15) . .
S3 Cd2 S7 115.94(11) . .
O1 Cd2 S15 178.5(3) . .
S8 Cd2 S15 82.36(13) . .
S3 Cd2 S15 90.57(11) . .
S7 Cd2 S15 91.86(10) . .
S15 Cd3 S13 112.22(11) . .
S15 Cd3 S5 107.61(11) . .
S13 Cd3 S5 110.38(11) . .
S15 Cd3 S2 100.82(11) . .
S13 Cd3 S2 116.23(12) . .
S5 Cd3 S2 108.92(12) . .
S6 Cd4 S15 113.30(11) . .
S6 Cd4 S1 112.58(13) . .
S15 Cd4 S1 107.56(12) . .
S6 Cd4 S4 117.31(12) . .
S15 Cd4 S4 98.24(10) . .
S1 Cd4 S4 106.57(12) . .
N2 Cd5 S7 112.1(3) 2_445 .
N2 Cd5 S9 106.4(3) 2_445 .
S7 Cd5 S9 118.24(11) . .
N2 Cd5 S4 92.5(3) 2_445 .
S7 Cd5 S4 114.66(11) . .
S9 Cd5 S4 109.74(11) . .
S11 Cd6 S12 114.87(12) . .
S11 Cd6 S15 113.57(11) . .
S12 Cd6 S15 100.33(11) . .
S11 Cd6 S9 110.33(12) . .
S12 Cd6 S9 116.35(12) . .
S15 Cd6 S9 100.05(10) . .
S14 Cd7 S12 117.28(16) . .
S14 Cd7 S13 114.16(15) . .
S12 Cd7 S13 109.25(12) . .
S14 Cd7 S8 116.5(2) . .
S12 Cd7 S8 101.28(13) . .
S13 Cd7 S8 95.70(15) . .
S10 Cd8 S5 121.50(15) . .
S10 Cd8 S11 104.99(14) . .
S5 Cd8 S11 103.42(12) . .
S10 Cd8 S6 116.27(16) . .
S5 Cd8 S6 103.78(11) . .
S11 Cd8 S6 105.09(11) . .
C11 S1 Cd1 111.8(6) . .
C11 S1 Cd4 101.2(6) . .
Cd1 S1 Cd4 94.51(13) . .
C21 S2 Cd1 105.0(5) . .
C21 S2 Cd3 110.9(5) . .
Cd1 S2 Cd3 97.83(12) . .
C31 S3 Cd1 102.0(5) . .
C31 S3 Cd2 101.4(5) . .
Cd1 S3 Cd2 106.97(12) . .
C41 S4 Cd5 105.3(5) . .
C41 S4 Cd4 106.9(4) . .
Cd5 S4 Cd4 95.39(11) . .
C51 S5 Cd8 105.6(5) . .
C51 S5 Cd3 103.3(5) . .
Cd8 S5 Cd3 108.43(13) . .
C61 S6 Cd4 102.5(5) . .
C61 S6 Cd8 108.4(4) . .
Cd4 S6 Cd8 105.24(13) . .
C71 S7 Cd5 100.7(4) . .
C71 S7 Cd2 107.2(4) . .
Cd5 S7 Cd2 105.55(12) . .
C81 S8 Cd2 120.2(6) . .
C81 S8 Cd7 107.2(5) . .
Cd2 S8 Cd7 120.72(18) . .
C91 S9 Cd5 109.2(4) . .
C91 S9 Cd6 110.0(4) . .
Cd5 S9 Cd6 97.50(12) . .
C101 S10 Cd8 107.0(6) . .
C111 S11 Cd6 101.9(4) . .
C111 S11 Cd8 106.7(5) . .
Cd6 S11 Cd8 105.77(12) . .
C121 S12 Cd6 107.5(5) . .
C121 S12 Cd7 112.7(5) . .
Cd6 S12 Cd7 105.99(13) . .
C131 S13 Cd3 100.2(4) . .
C131 S13 Cd7 105.2(4) . .
Cd3 S13 Cd7 102.14(12) . .
C141 S14 Cd7 107.9(6) . .
Cd4 S15 Cd6 102.74(12) . .
Cd4 S15 Cd3 104.03(11) . .
Cd6 S15 Cd3 99.13(10) . .
Cd4 S15 Cd2 120.79(11) . .
Cd6 S15 Cd2 114.93(12) . .
Cd3 S15 Cd2 112.47(12) . .
C147 O1 Cd2 139.1(12) . .
C5 N1 C1 118.7(12) . .
C5 N1 Cd1 122.2(10) . .
C1 N1 Cd1 118.9(10) . .
C10 N2 C8 116.3(11) . .
C10 N2 Cd5 122.1(9) . 2_455
C8 N2 Cd5 116.6(9) . 2_455
C148 N3 C147 113.2(9) . .
C148 N3 C149 128.3(11) . .
C147 N3 C149 109.2(9) . .
N1 C1 C2 122.6(14) . .
C1 C2 C3 120.5(14) . .
C4 C3 C2 116.0(12) . .
C4 C3 C6 121.8(12) . .
C2 C3 C6 122.2(13) . .
C3 C4 C5 119.6(14) . .
N1 C5 C4 122.5(14) . .
C7 C6 C9 118.2(12) . .
C7 C6 C3 121.3(12) . .
C9 C6 C3 120.4(12) . .
C6 C7 C8 118.3(12) . .
N2 C8 C7 123.8(12) . .
C10 C9 C6 118.2(14) . .
N2 C10 C9 125.1(13) . .
C16 C11 C12 119.3(18) . .
C16 C11 S1 124.0(14) . .
C12 C11 S1 116.7(16) . .
C11 C12 C13 115(2) . .
C14 C13 C12 127(3) . .
C15 C14 C13 113(2) . .
C14 C15 C16 124(2) . .
C15 C16 C11 121(2) . .
C22 C21 C26 118.5(16) . .
C22 C21 S2 122.3(12) . .
C26 C21 S2 119.2(15) . .
C21 C22 C23 119.0(17) . .
C24 C23 C22 119(2) . .
C25 C24 C23 120(2) . .
C24 C25 C26 122(2) . .
C25 C26 C21 122(2) . .
C36 C31 C32 121.2(17) . .
C36 C31 S3 121.0(12) . .
C32 C31 S3 117.8(15) . .
C31 C32 C33 118(2) . .
C34 C33 C32 121(2) . .
C35 C34 C33 120(2) . .
C34 C35 C36 122(2) . .
C31 C36 C35 117.7(18) . .
C46 C41 C42 118.9(14) . .
C46 C41 S4 121.2(10) . .
C42 C41 S4 119.9(13) . .
C43 C42 C41 121.0(17) . .
C42 C43 C44 120.4(17) . .
C45 C44 C43 117.9(17) . .
C44 C45 C46 122.3(18) . .
C41 C46 C45 119.2(14) . .
C52 C51 C56 118.9(13) . .
C52 C51 S5 123.9(11) . .
C56 C51 S5 117.2(10) . .
C53 C52 C51 120.4(16) . .
C54 C53 C52 122.8(17) . .
C53 C54 C55 119.3(16) . .
C54 C55 C56 120.1(17) . .
C51 C56 C55 118.4(14) . .
C62 C61 C66 120.0 . .
C62 C61 S6 119.5(7) . .
C66 C61 S6 119.9(7) . .
C61 C62 C63 120.0 . .
C64 C63 C62 120.0 . .
C63 C64 C65 120.0 . .
C66 C65 C64 120.0 . .
C65 C66 C61 120.0 . .
C76 C71 C72 117.9(12) . .
C76 C71 S7 118.5(11) . .
C72 C71 S7 123.6(10) . .
C71 C72 C73 121.6(13) . .
C74 C73 C72 119.7(15) . .
C73 C74 C75 120.7(15) . .
C74 C75 C76 117.8(16) . .
C71 C76 C75 121.8(15) . .
C82 C81 C86 120.0 . .
C82 C81 S8 120.8(13) . .
C86 C81 S8 118.5(13) . .
C83 C82 C81 120.0 . .
C82 C83 C84 120.0 . .
C85 C84 C83 120.0 . .
C84 C85 C86 120.0 . .
C85 C86 C81 120.0 . .
C92 C91 C96 121.6(13) . .
C92 C91 S9 117.9(10) . .
C96 C91 S9 120.4(11) . .
C93 C92 C91 123.0(15) . .
C92 C93 C94 115.9(17) . .
C95 C94 C93 120.2(18) . .
C94 C95 C96 123.8(18) . .
C95 C96 C91 115.4(16) . .
C102 C101 C106 116(2) . .
C102 C101 S10 123(2) . .
C106 C101 S10 121.2(16) . .
C101 C102 C103 124(3) . .
C102 C103 C104 125(3) . .
C105 C104 C103 111(3) . .
C106 C105 C104 119(3) . .
C105 C106 C101 124(2) . .
C116 C111 C112 118.3(15) . .
C116 C111 S11 118.8(13) . .
C112 C111 S11 122.9(12) . .
C113 C112 C111 120.1(17) . .
C114 C113 C112 121(2) . .
C113 C114 C115 120(2) . .
C114 C115 C116 120.1(19) . .
C111 C116 C115 120.1(18) . .
C122 C121 C126 118.7(14) . .
C122 C121 S12 120.8(12) . .
C126 C121 S12 120.2(13) . .
C121 C122 C123 123.5(17) . .
C124 C123 C122 117.0(19) . .
C123 C124 C125 121.2(18) . .
C124 C125 C126 120.6(18) . .
C125 C126 C121 119.0(17) . .
C132 C131 C136 120.0 . .
C132 C131 S13 116.4(8) . .
C136 C131 S13 123.6(8) . .
C133 C132 C131 120.0 . .
C132 C133 C134 120.0 . .
C133 C134 C135 120.0 . .
C136 C135 C134 120.0 . .
C135 C136 C131 120.0 . .
C142 C141 C146 118.7(19) . .
C142 C141 S14 117.1(15) . .
C146 C141 S14 124.0(14) . .
C141 C142 C143 119(2) . .
C144 C143 C142 121(2) . .
C143 C144 C145 122(2) . .
C144 C145 C146 117(2) . .
C145 C146 C141 122.1(19) . .
O1 C147 N3 123.7(17) . .
O1S C3S N1S 112(6) . .
O2S C6S N2S 112.1(12) . .
C2S N1S C3S 130(5) . .
C2S N1S C1S 94(5) . .
C3S N1S C1S 125(4) . .
C5S N2S C6S 124(3) . .
C5S N2S C4S 121.8(12) . .
C6S N2S C4S 107.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.314(11) .
Cd1 S2 2.514(4) .
Cd1 S3 2.523(4) .
Cd1 S1 2.528(4) .
Cd2 O1 2.390(11) .
Cd2 S8 2.495(4) .
Cd2 S3 2.560(4) .
Cd2 S7 2.561(3) .
Cd2 S15 2.860(3) .
Cd3 S15 2.526(3) .
Cd3 S13 2.540(3) .
Cd3 S5 2.570(4) .
Cd3 S2 2.581(4) .
Cd4 S6 2.500(4) .
Cd4 S15 2.517(3) .
Cd4 S1 2.538(4) .
Cd4 S4 2.550(3) .
Cd5 N2 2.296(10) 2_445
Cd5 S7 2.484(3) .
Cd5 S9 2.516(3) .
Cd5 S4 2.541(4) .
Cd6 S11 2.521(3) .
Cd6 S12 2.523(4) .
Cd6 S15 2.525(3) .
Cd6 S9 2.569(3) .
Cd7 S14 2.446(5) .
Cd7 S12 2.568(4) .
Cd7 S13 2.582(4) .
Cd7 S8 2.601(5) .
Cd8 S10 2.448(4) .
Cd8 S5 2.552(4) .
Cd8 S11 2.586(4) .
Cd8 S6 2.588(3) .
S1 C11 1.764(17) .
S2 C21 1.765(15) .
S3 C31 1.830(16) .
S4 C41 1.790(14) .
S5 C51 1.773(13) .
S6 C61 1.799(9) .
S7 C71 1.783(12) .
S8 C81 1.695(12) .
S9 C91 1.805(13) .
S10 C101 1.70(2) .
S11 C111 1.794(15) .
S12 C121 1.800(14) .
S13 C131 1.751(9) .
S14 C141 1.726(19) .
O1 C147 1.197(15) .
N1 C5 1.299(17) .
N1 C1 1.323(16) .
N2 C10 1.304(17) .
N2 C8 1.310(15) .
N2 Cd5 2.296(10) 2_455
N3 C148 1.411(9) .
N3 C147 1.416(9) .
N3 C149 1.433(9) .
C1 C2 1.360(18) .
C2 C3 1.391(18) .
C3 C4 1.379(17) .
C3 C6 1.496(17) .
C4 C5 1.397(18) .
C6 C7 1.355(17) .
C6 C9 1.380(18) .
C7 C8 1.403(16) .
C9 C10 1.371(18) .
C11 C16 1.38(2) .
C11 C12 1.38(2) .
C12 C13 1.41(3) .
C13 C14 1.38(3) .
C14 C15 1.34(3) .
C15 C16 1.36(2) .
C21 C22 1.35(2) .
C21 C26 1.38(2) .
C22 C23 1.45(2) .
C23 C24 1.39(3) .
C24 C25 1.30(3) .
C25 C26 1.36(2) .
C31 C36 1.33(2) .
C31 C32 1.36(2) .
C32 C33 1.38(3) .
C33 C34 1.34(3) .
C34 C35 1.28(3) .
C35 C36 1.40(2) .
C41 C46 1.377(19) .
C41 C42 1.380(17) .
C42 C43 1.38(2) .
C43 C44 1.38(3) .
C44 C45 1.36(2) .
C45 C46 1.389(19) .
C51 C52 1.360(18) .
C51 C56 1.387(19) .
C52 C53 1.352(19) .
C53 C54 1.34(2) .
C54 C55 1.34(2) .
C55 C56 1.433(19) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C71 C76 1.350(18) .
C71 C72 1.374(16) .
C72 C73 1.419(18) .
C73 C74 1.33(2) .
C74 C75 1.40(2) .
C75 C76 1.43(2) .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C91 C92 1.346(17) .
C91 C96 1.384(17) .
C92 C93 1.343(19) .
C93 C94 1.44(2) .
C94 C95 1.31(2) .
C95 C96 1.38(2) .
C101 C102 1.30(3) .
C101 C106 1.45(3) .
C102 C103 1.31(3) .
C103 C104 1.50(4) .
C104 C105 1.44(3) .
C105 C106 1.40(3) .
C111 C116 1.372(18) .
C111 C112 1.37(2) .
C112 C113 1.36(2) .
C113 C114 1.33(3) .
C114 C115 1.36(3) .
C115 C116 1.38(2) .
C121 C122 1.33(2) .
C121 C126 1.401(19) .
C122 C123 1.41(2) .
C123 C124 1.36(3) .
C124 C125 1.37(3) .
C125 C126 1.38(2) .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C141 C142 1.32(2) .
C141 C146 1.39(2) .
C142 C143 1.40(3) .
C143 C144 1.33(3) .
C144 C145 1.35(3) .
C145 C146 1.38(3) .
C1S N1S 1.47(6) .
C2S N1S 1.35(6) .
C3S O1S 1.20(5) .
C3S N1S 1.43(6) .
C4S N2S 1.443(10) .
C5S N2S 1.441(10) .
C6S O2S 1.200(10) .
C6S N2S 1.443(10) .
