#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:56:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179270 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319030.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_4319030
loop_
_publ_author_name
'Russell A. Allred'
'Lenore H. McAlexander'
'Atta M. Arif'
'Lisa M. Berreau'
_publ_section_title
;
 Chemistry of a Binuclear Cadmium(II) Hydroxide Complex: Formation from
 Water, CO2 Reactivity, and Comparison to a Zinc Analog
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6790
_journal_page_last               6801
_journal_paper_doi               10.1021/ic0258072
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C37 H65 Cd2 Cl2 N7 O11 S4'
_chemical_formula_weight         1207.9
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-10-23T09:47:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.5466(16)
_cell_angle_beta                 93.106(2)
_cell_angle_gamma                93.443(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1633(2)
_cell_length_b                   15.1298(6)
_cell_length_c                   18.9463(8)
_cell_measurement_reflns_used    23285
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.02
_cell_volume                     2580.15(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGx, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.0(10)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14352
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+3.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                6781
_reflns_number_total             9915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258072-3_s1_4.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319030
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.14033(4) 0.01426(2) 0.26163(2) 0.03395(11) Uani 1 1 d . . .
Cd2 Cd 0.29534(4) 0.27658(2) 0.14838(2) 0.03110(11) Uani 1 1 d . . .
Cl1 Cl -0.05759(13) 0.23976(9) 0.04338(8) 0.0407(3) Uani 1 1 d . . .
Cl2 Cl 0.62532(15) 0.66878(10) 0.21401(9) 0.0534(4) Uani 1 1 d . . .
S1 S 0.38035(17) -0.06297(11) 0.22173(11) 0.0637(5) Uani 1 1 d . A .
S2 S -0.07884(18) 0.02206(11) 0.16900(10) 0.0430(7) Uani 0.868(6) 1 d P A 1
S2' S -0.0122(16) -0.0109(10) 0.1334(9) 0.060(5) Uiso 0.132(6) 1 d P A 2
S3 S 0.37371(18) 0.13662(11) 0.05060(10) 0.0642(5) Uani 1 1 d . A .
S4 S 0.55222(15) 0.33747(11) 0.22830(8) 0.0492(4) Uani 1 1 d . A .
O1 O 0.2374(4) 0.1487(2) 0.2022(2) 0.0474(9) Uani 1 1 d . A .
O2 O 0.1736(4) 0.1554(2) 0.31329(19) 0.0431(9) Uani 1 1 d . A .
O3 O 0.2261(4) 0.2809(2) 0.2687(2) 0.0491(10) Uani 1 1 d . A .
O4 O 0.0887(7) 0.2166(5) 0.0371(8) 0.059(4) Uani 0.62(2) 1 d P B 1
O5 O -0.0957(15) 0.2364(5) 0.1181(4) 0.063(3) Uani 0.62(2) 1 d P B 1
O4' O 0.011(2) 0.2322(7) 0.1088(6) 0.047(5) Uani 0.38(2) 1 d P B 2
O5' O 0.0701(13) 0.2417(11) -0.0084(9) 0.053(5) Uani 0.38(2) 1 d P B 2
O6 O -0.0953(4) 0.3262(3) 0.0351(3) 0.0704(13) Uani 1 1 d . B .
O7 O -0.1567(4) 0.1715(3) 0.0047(3) 0.0644(12) Uani 1 1 d . B .
O9 O 0.4814(5) 0.6313(3) 0.2147(4) 0.109(2) Uani 1 1 d . C .
O10 O 0.6880(11) 0.6389(7) 0.1455(6) 0.132(4) Uiso 0.752(13) 1 d P C 1
O11 O 0.7254(8) 0.6331(6) 0.2604(6) 0.119(4) Uani 0.752(13) 1 d P C 1
O12 O 0.6378(7) 0.7619(4) 0.2269(8) 0.121(5) Uani 0.752(13) 1 d P C 1
O10' O 0.657(2) 0.7099(18) 0.2823(13) 0.090(9) Uiso 0.248(13) 1 d P C 2
O11' O 0.616(2) 0.7322(18) 0.1664(14) 0.081(8) Uiso 0.248(13) 1 d P C 2
O12' O 0.725(3) 0.6089(17) 0.1895(17) 0.099(9) Uiso 0.248(13) 1 d P C 2
N1 N 0.0479(5) -0.1423(3) 0.2377(2) 0.0425(11) Uani 1 1 d . A .
N2 N 0.1219(4) -0.0318(3) 0.3738(2) 0.0374(10) Uani 1 1 d . A .
N3 N 0.2650(5) 0.0874(3) 0.4385(3) 0.0447(12) Uani 1 1 d . . .
H3 H 0.248(5) 0.116(3) 0.408(3) 0.036(16) Uiso 1 1 d . . .
N4 N 0.4427(4) 0.3490(3) 0.0666(2) 0.0325(10) Uani 1 1 d . A .
N5 N 0.1913(4) 0.4108(3) 0.1355(2) 0.0298(9) Uani 1 1 d . A .
N6 N 0.0654(5) 0.4246(3) 0.2386(3) 0.0394(11) Uani 1 1 d . . .
H6 H 0.106(5) 0.385(3) 0.244(3) 0.026(15) Uiso 1 1 d . . .
C1 C 0.4678(7) -0.0771(5) 0.3079(4) 0.082(2) Uani 1 1 d . . .
H1A H 0.394 -0.0996 0.3374 0.122 Uiso 1 1 calc R A .
H1B H 0.513 -0.0192 0.3328 0.122 Uiso 1 1 calc R . .
H1C H 0.5432 -0.1203 0.2997 0.122 Uiso 1 1 calc R . .
C2 C 0.2916(7) -0.1744(4) 0.1893(4) 0.0590(17) Uani 1 1 d . . .
H2A H 0.2504 -0.1764 0.1396 0.071 Uiso 1 1 calc R A .
H2B H 0.3665 -0.219 0.1878 0.071 Uiso 1 1 calc R . .
C3 C 0.1698(7) -0.2011(4) 0.2346(3) 0.0541(16) Uani 1 1 d . A .
H3A H 0.1314 -0.2634 0.2149 0.065 Uiso 1 1 calc R . .
H3B H 0.2115 -0.2006 0.284 0.065 Uiso 1 1 calc R . .
C4 C 0.0077(8) 0.0092(5) 0.0853(4) 0.074(2) Uani 1 1 d . A 1
H4A H 0.0759 -0.0384 0.0838 0.111 Uiso 1 1 calc R A 1
H4B H 0.0615 0.0658 0.081 0.111 Uiso 1 1 calc R A 1
H4C H -0.0672 -0.0067 0.0455 0.111 Uiso 1 1 calc R A 1
C5 C -0.1583(7) -0.0913(4) 0.1638(4) 0.0642(19) Uani 1 1 d . . .
H5A H -0.2274 -0.0917 0.2022 0.077 Uiso 1 1 calc R A 1
H5B H -0.2158 -0.1088 0.1173 0.077 Uiso 1 1 calc R A 1
C6 C -0.0488(7) -0.1617(4) 0.1708(4) 0.0597(17) Uani 1 1 d . A .
H6A H -0.1034 -0.2206 0.1688 0.072 Uiso 1 1 calc R . .
H6B H 0.0129 -0.1665 0.1292 0.072 Uiso 1 1 calc R . .
C7 C -0.0349(6) -0.1510(4) 0.3011(3) 0.0483(15) Uani 1 1 d . . .
H7A H -0.062 -0.2154 0.3007 0.058 Uiso 1 1 calc R A .
H7B H -0.1268 -0.1203 0.2976 0.058 Uiso 1 1 calc R . .
C8 C 0.0467(5) -0.1130(3) 0.3704(3) 0.0398(13) Uani 1 1 d . A .
C9 C 0.0386(6) -0.1563(4) 0.4280(3) 0.0508(15) Uani 1 1 d . . .
H9 H -0.0159 -0.2125 0.4241 0.061 Uiso 1 1 calc R A .
C10 C 0.1122(6) -0.1158(4) 0.4925(3) 0.0511(15) Uani 1 1 d . A .
H10 H 0.1093 -0.1452 0.533 0.061 Uiso 1 1 calc R . .
C11 C 0.1875(6) -0.0357(4) 0.4979(3) 0.0496(15) Uani 1 1 d . . .
H11 H 0.237 -0.0079 0.5421 0.06 Uiso 1 1 calc R A .
C12 C 0.1918(5) 0.0068(4) 0.4366(3) 0.0386(13) Uani 1 1 d . A .
C13 C 0.3543(6) 0.1347(4) 0.5011(3) 0.0490(14) Uani 1 1 d . . .
H13A H 0.4318 0.096 0.5134 0.059 Uiso 1 1 calc R . .
H13B H 0.292 0.1454 0.5423 0.059 Uiso 1 1 calc R . .
C14 C 0.4255(6) 0.2241(4) 0.4896(3) 0.0525(15) Uani 1 1 d . . .
C15 C 0.5208(6) 0.2111(5) 0.4257(4) 0.071(2) Uani 1 1 d . . .
H15A H 0.5887 0.1646 0.4311 0.106 Uiso 1 1 calc R . .
H15B H 0.5767 0.2677 0.4234 0.106 Uiso 1 1 calc R . .
H15C H 0.4584 0.1925 0.3814 0.106 Uiso 1 1 calc R . .
C16 C 0.3078(7) 0.2892(4) 0.4776(4) 0.070(2) Uani 1 1 d . . .
H16A H 0.3551 0.3483 0.4751 0.104 Uiso 1 1 calc R . .
H16B H 0.2435 0.2946 0.5176 0.104 Uiso 1 1 calc R . .
H16C H 0.2498 0.2662 0.4326 0.104 Uiso 1 1 calc R . .
C17 C 0.5201(8) 0.2629(5) 0.5581(4) 0.085(2) Uani 1 1 d . . .
H17A H 0.5972 0.2225 0.5654 0.127 Uiso 1 1 calc R . .
H17B H 0.4588 0.269 0.5992 0.127 Uiso 1 1 calc R . .
H17C H 0.5649 0.322 0.5537 0.127 Uiso 1 1 calc R . .
C18 C 0.5393(8) 0.1035(5) 0.0903(4) 0.084(2) Uani 1 1 d . . .
H18A H 0.5879 0.0637 0.0541 0.126 Uiso 1 1 calc R A .
H18B H 0.5158 0.0716 0.1297 0.126 Uiso 1 1 calc R . .
H18C H 0.6045 0.1569 0.1089 0.126 Uiso 1 1 calc R . .
C19 C 0.4417(6) 0.2000(4) -0.0153(3) 0.0535(16) Uani 1 1 d . . .
H19A H 0.507 0.1627 -0.0458 0.064 Uiso 1 1 calc R A .
H19B H 0.3578 0.2121 -0.0466 0.064 Uiso 1 1 calc R . .
C20 C 0.5248(5) 0.2885(3) 0.0162(3) 0.0419(13) Uani 1 1 d . A .
H20A H 0.6166 0.2759 0.0416 0.05 Uiso 1 1 calc R . .
H20B H 0.5522 0.3198 -0.0236 0.05 Uiso 1 1 calc R . .
C21 C 0.4903(7) 0.4332(5) 0.2860(4) 0.0673(19) Uani 1 1 d . . .
H21A H 0.575 0.4732 0.3072 0.101 Uiso 1 1 calc R A .
H21B H 0.4363 0.4127 0.3242 0.101 Uiso 1 1 calc R . .
H21C H 0.4258 0.4656 0.2579 0.101 Uiso 1 1 calc R . .
C22 C 0.6450(5) 0.3909(4) 0.1633(3) 0.0509(15) Uani 1 1 d . . .
H22A H 0.7067 0.4437 0.1889 0.061 Uiso 1 1 calc R A .
H22B H 0.7109 0.3483 0.1383 0.061 Uiso 1 1 calc R . .
C23 C 0.5429(5) 0.4213(3) 0.1080(3) 0.0412(13) Uani 1 1 d . A .
H23A H 0.4839 0.4683 0.1327 0.049 Uiso 1 1 calc R . .
H23B H 0.6025 0.4488 0.0742 0.049 Uiso 1 1 calc R . .
C24 C 0.3276(5) 0.3883(4) 0.0268(3) 0.0406(13) Uani 1 1 d . . .
H24A H 0.2688 0.3393 -0.0055 0.049 Uiso 1 1 calc R A .
H24B H 0.3744 0.428 -0.0033 0.049 Uiso 1 1 calc R . .
C25 C 0.2266(5) 0.4418(3) 0.0752(3) 0.0327(11) Uani 1 1 d . A .
C26 C 0.1698(6) 0.5152(4) 0.0542(3) 0.0417(13) Uani 1 1 d . . .
H26 H 0.1987 0.5359 0.012 0.05 Uiso 1 1 calc R A .
C27 C 0.0676(6) 0.5591(4) 0.0970(3) 0.0454(14) Uani 1 1 d . A .
H27 H 0.0244 0.6099 0.0834 0.054 Uiso 1 1 calc R . .
C28 C 0.0297(5) 0.5298(3) 0.1578(3) 0.0358(12) Uani 1 1 d . . .
H28 H -0.0405 0.5592 0.1866 0.043 Uiso 1 1 calc R A .
C29 C 0.0956(5) 0.4554(3) 0.1776(3) 0.0306(11) Uani 1 1 d . A .
C30 C -0.0347(5) 0.4618(3) 0.2907(3) 0.0404(13) Uani 1 1 d . . .
H30A H -0.0931 0.4116 0.3055 0.048 Uiso 1 1 calc R . .
H30B H -0.1034 0.4975 0.2671 0.048 Uiso 1 1 calc R . .
C31 C 0.0382(6) 0.5214(4) 0.3579(3) 0.0433(13) Uani 1 1 d . . .
C32 C 0.1346(8) 0.4661(5) 0.3994(4) 0.077(2) Uani 1 1 d . . .
H32A H 0.213 0.4434 0.3697 0.115 Uiso 1 1 calc R . .
H32B H 0.0751 0.4154 0.4116 0.115 Uiso 1 1 calc R . .
H32C H 0.1776 0.504 0.4435 0.115 Uiso 1 1 calc R . .
C33 C -0.0858(8) 0.5565(5) 0.4043(4) 0.079(2) Uani 1 1 d . . .
H33A H -0.0435 0.5937 0.4488 0.118 Uiso 1 1 calc R . .
H33B H -0.1458 0.5055 0.4157 0.118 Uiso 1 1 calc R . .
H33C H -0.147 0.5926 0.3779 0.118 Uiso 1 1 calc R . .
C34 C 0.1285(7) 0.6008(4) 0.3376(4) 0.0650(18) Uani 1 1 d . . .
H34A H 0.0666 0.6328 0.308 0.097 Uiso 1 1 calc R . .
H34B H 0.2109 0.5786 0.3106 0.097 Uiso 1 1 calc R . .
H34C H 0.166 0.6418 0.3813 0.097 Uiso 1 1 calc R . .
C35 C 0.2134(5) 0.1964(3) 0.2617(3) 0.0343(12) Uani 1 1 d . A .
N7 N -0.2185(8) 0.0603(4) 0.3258(3) 0.0848(19) Uani 1 1 d . . .
C36 C -0.1798(8) 0.1215(7) 0.3129(4) 0.101(4) Uani 1 1 d . . .
C37 C -0.1489(8) 0.2156(5) 0.3039(5) 0.086(2) Uani 1 1 d . . .
H37A H -0.2375 0.2483 0.3113 0.129 Uiso 1 1 calc R . .
H37B H -0.1184 0.2172 0.2553 0.129 Uiso 1 1 calc R . .
H37C H -0.0704 0.2439 0.339 0.129 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O2 Cd1 N2 91.00(14) . . ?
O2 Cd1 N1 160.27(14) . . ?
N2 Cd1 N1 73.27(15) . . ?
O2 Cd1 S2 100.91(10) . . ?
N2 Cd1 S2 125.57(11) . . ?
N1 Cd1 S2 79.76(11) . . ?
O2 Cd1 O1 53.64(12) . . ?
N2 Cd1 O1 142.09(14) . . ?
N1 Cd1 O1 144.16(14) . . ?
S2 Cd1 O1 79.52(9) . . ?
O2 Cd1 S1 115.28(10) . . ?
N2 Cd1 S1 99.44(10) . . ?
N1 Cd1 S1 79.80(11) . . ?
S2 Cd1 S1 121.26(6) . . ?
O1 Cd1 S1 86.42(9) . . ?
O2 Cd1 S2' 113.9(3) . . ?
N2 Cd1 S2' 138.2(3) . . ?
N1 Cd1 S2' 73.7(3) . . ?
S2 Cd1 S2' 22.1(3) . . ?
O1 Cd1 S2' 76.1(3) . . ?
S1 Cd1 S2' 99.1(4) . . ?
N5 Cd2 O1 137.41(13) . . ?
N5 Cd2 O3 94.04(12) . . ?
O1 Cd2 O3 54.68(12) . . ?
N5 Cd2 N4 72.60(13) . . ?
O1 Cd2 N4 149.38(13) . . ?
O3 Cd2 N4 146.50(13) . . ?
N5 Cd2 S3 132.23(11) . . ?
O1 Cd2 S3 76.54(10) . . ?
O3 Cd2 S3 130.40(9) . . ?
N4 Cd2 S3 75.92(10) . . ?
N5 Cd2 S4 102.02(10) . . ?
O1 Cd2 S4 98.27(10) . . ?
O3 Cd2 S4 77.34(10) . . ?
N4 Cd2 S4 75.78(10) . . ?
S3 Cd2 S4 103.97(5) . . ?
N5 Cd2 C35 116.99(14) . . ?
O1 Cd2 C35 27.46(13) . . ?
O3 Cd2 C35 27.23(13) . . ?
N4 Cd2 C35 162.37(13) . . ?
S3 Cd2 C35 103.61(12) . . ?
S4 Cd2 C35 87.41(11) . . ?
O4' Cl1 O6 116.2(5) . . ?
O4' Cl1 O7 122.4(5) . . ?
O6 Cl1 O7 112.6(3) . . ?
O4' Cl1 O4 67.6(6) . . ?
O6 Cl1 O4 119.9(4) . . ?
O7 Cl1 O4 111.2(4) . . ?
O4' Cl1 O5 41.1(5) . . ?
O6 Cl1 O5 101.9(4) . . ?
O7 Cl1 O5 101.0(5) . . ?
O4 Cl1 O5 107.9(5) . . ?
O4' Cl1 O5' 104.4(7) . . ?
O6 Cl1 O5' 92.5(8) . . ?
O7 Cl1 O5' 102.1(5) . . ?
O4 Cl1 O5' 39.1(5) . . ?
O5 Cl1 O5' 145.4(6) . . ?
O10' Cl2 O12' 113.3(16) . . ?
O10' Cl2 O12 62.7(11) . . ?
O12' Cl2 O12 130.0(10) . . ?
O10' Cl2 O9 103.8(10) . . ?
O12' Cl2 O9 115.0(10) . . ?
O12 Cl2 O9 114.1(3) . . ?
O10' Cl2 O11' 111.4(15) . . ?
O12' Cl2 O11' 108.0(15) . . ?
O12 Cl2 O11' 48.8(9) . . ?
O9 Cl2 O11' 105.2(9) . . ?
O10' Cl2 O11 59.0(11) . . ?
O12' Cl2 O11 56.8(12) . . ?
O12 Cl2 O11 111.3(6) . . ?
O9 Cl2 O11 112.2(4) . . ?
O11' Cl2 O11 142.6(10) . . ?
O10' Cl2 O10 144.0(10) . . ?
O12' Cl2 O10 44.0(12) . . ?
O12 Cl2 O10 107.6(6) . . ?
O9 Cl2 O10 111.4(5) . . ?
O11' Cl2 O10 67.0(10) . . ?
O11 Cl2 O10 99.4(6) . . ?
C2 S1 C1 102.0(3) . . ?
C2 S1 Cd1 96.2(2) . . ?
C1 S1 Cd1 101.8(2) . . ?
C4 S2 C5 99.3(3) . . ?
C4 S2 Cd1 102.5(3) . . ?
C5 S2 Cd1 98.0(2) . . ?
C5 S2' Cd1 92.4(6) . . ?
C18 S3 C19 102.3(3) . . ?
C18 S3 Cd2 104.3(3) . . ?
C19 S3 Cd2 98.53(19) . . ?
C21 S4 C22 101.4(3) . . ?
C21 S4 Cd2 99.9(2) . . ?
C22 S4 Cd2 99.19(18) . . ?
C35 O1 Cd2 92.9(3) . . ?
C35 O1 Cd1 84.5(3) . . ?
Cd2 O1 Cd1 172.89(17) . . ?
C35 O2 Cd1 103.5(3) . . ?
C35 O3 Cd2 92.6(3) . . ?
C3 N1 C7 109.8(4) . . ?
C3 N1 C6 111.5(5) . . ?
C7 N1 C6 111.3(4) . . ?
C3 N1 Cd1 110.3(3) . . ?
C7 N1 Cd1 102.8(3) . . ?
C6 N1 Cd1 110.8(3) . . ?
C12 N2 C8 118.3(5) . . ?
C12 N2 Cd1 127.2(3) . . ?
C8 N2 Cd1 113.9(4) . . ?
C12 N3 C13 123.4(5) . . ?
C12 N3 H3 120(4) . . ?
C13 N3 H3 116(4) . . ?
C23 N4 C24 109.7(4) . . ?
C23 N4 C20 110.2(4) . . ?
C24 N4 C20 110.1(4) . . ?
C23 N4 Cd2 109.9(3) . . ?
C24 N4 Cd2 100.7(3) . . ?
C20 N4 Cd2 115.9(3) . . ?
C29 N5 C25 118.2(4) . . ?
C29 N5 Cd2 128.1(3) . . ?
C25 N5 Cd2 113.5(3) . . ?
C29 N6 C30 126.0(5) . . ?
C29 N6 H6 113(4) . . ?
C30 N6 H6 121(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 114.0(4) . . ?
C3 C2 H2A 108.7 . . ?
S1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
S1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C2 113.9(5) . . ?
N1 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C6 C5 S2 115.2(4) . . ?
C6 C5 S2' 92.4(6) . . ?
S2 C5 S2' 31.5(5) . . ?
C6 C5 H5A 108.5 . . ?
S2 C5 H5A 108.5 . . ?
S2' C5 H5A 139.2 . . ?
C6 C5 H5B 108.5 . . ?
S2 C5 H5B 108.5 . . ?
S2' C5 H5B 97.9 . . ?
H5A C5 H5B 107.5 . . ?
N1 C6 C5 114.2(5) . . ?
N1 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N1 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N1 C7 C8 113.9(4) . . ?
N1 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C9 122.8(5) . . ?
N2 C8 C7 116.5(5) . . ?
C9 C8 C7 120.6(5) . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 N3 116.9(5) . . ?
N2 C12 C11 121.1(5) . . ?
N3 C12 C11 122.0(5) . . ?
N3 C13 C14 113.2(5) . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 110.8(5) . . ?
C13 C14 C17 106.9(5) . . ?
C15 C14 C17 109.9(5) . . ?
C13 C14 C16 110.3(5) . . ?
C15 C14 C16 109.8(6) . . ?
C17 C14 C16 109.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S3 114.5(4) . . ?
C20 C19 H19A 108.6 . . ?
S3 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S3 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N4 C20 C19 114.4(4) . . ?
N4 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
N4 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
S4 C21 H21A 109.5 . . ?
S4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S4 113.9(3) . . ?
C23 C22 H22A 108.8 . . ?
S4 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
S4 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N4 C23 C22 114.4(4) . . ?
N4 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
N4 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N4 C24 C25 113.2(4) . . ?
N4 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
N5 C25 C26 123.5(5) . . ?
N5 C25 C24 117.5(4) . . ?
C26 C25 C24 118.9(4) . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N5 C29 N6 117.1(4) . . ?
N5 C29 C28 121.0(5) . . ?
N6 C29 C28 121.9(5) . . ?
N6 C30 C31 115.1(4) . . ?
N6 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
N6 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C30 109.8(5) . . ?
C32 C31 C34 110.7(5) . . ?
C30 C31 C34 110.3(5) . . ?
C32 C31 C33 109.5(5) . . ?
C30 C31 C33 106.9(5) . . ?
C34 C31 C33 109.6(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 O1 119.9(5) . . ?
O3 C35 O2 122.1(5) . . ?
O1 C35 O2 118.0(5) . . ?
O3 C35 Cd2 60.2(3) . . ?
O1 C35 Cd2 59.7(3) . . ?
O2 C35 Cd2 177.6(4) . . ?
N7 C36 C37 168.2(11) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.192(3) . ?
Cd1 N2 2.355(4) . ?
Cd1 N1 2.428(4) . ?
Cd1 S2 2.6159(16) . ?
Cd1 O1 2.616(3) . ?
Cd1 S1 2.6400(16) . ?
Cd1 S2' 2.694(15) . ?
Cd2 N5 2.337(4) . ?
Cd2 O1 2.379(4) . ?
Cd2 O3 2.391(4) . ?
Cd2 N4 2.458(4) . ?
Cd2 S3 2.7308(16) . ?
Cd2 S4 2.7519(14) . ?
Cd2 C35 2.752(5) . ?
Cl1 O4' 1.385(11) . ?
Cl1 O6 1.404(4) . ?
Cl1 O7 1.412(4) . ?
Cl1 O4 1.412(6) . ?
Cl1 O5 1.485(8) . ?
Cl1 O5' 1.569(12) . ?
Cl2 O10' 1.35(2) . ?
Cl2 O12' 1.37(3) . ?
Cl2 O12 1.386(6) . ?
Cl2 O9 1.406(5) . ?
Cl2 O11' 1.42(2) . ?
Cl2 O11 1.427(7) . ?
Cl2 O10 1.462(11) . ?
S1 C2 1.821(6) . ?
S1 C1 1.830(7) . ?
S2 C4 1.798(7) . ?
S2 C5 1.807(6) . ?
S2' C5 1.929(15) . ?
S3 C18 1.792(8) . ?
S3 C19 1.810(6) . ?
S4 C21 1.804(6) . ?
S4 C22 1.804(6) . ?
O1 C35 1.271(6) . ?
O2 C35 1.299(6) . ?
O3 C35 1.260(6) . ?
N1 C3 1.467(7) . ?
N1 C7 1.476(7) . ?
N1 C6 1.483(7) . ?
N2 C12 1.346(7) . ?
N2 C8 1.362(6) . ?
N3 C12 1.351(7) . ?
N3 C13 1.461(7) . ?
N3 H3 0.80(5) . ?
N4 C23 1.473(6) . ?
N4 C24 1.473(6) . ?
N4 C20 1.479(6) . ?
N5 C29 1.352(6) . ?
N5 C25 1.354(6) . ?
N6 C29 1.353(6) . ?
N6 C30 1.452(6) . ?
N6 H6 0.74(5) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.520(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.523(8) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.484(8) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.366(7) . ?
C9 C10 1.391(8) . ?
C9 H9 0.95 . ?
C10 C11 1.345(8) . ?
C10 H10 0.95 . ?
C11 C12 1.418(7) . ?
C11 H11 0.95 . ?
C13 C14 1.519(8) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.525(9) . ?
C14 C17 1.532(9) . ?
C14 C16 1.536(8) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.513(7) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.513(7) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.513(7) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.361(7) . ?
C26 C27 1.398(7) . ?
C26 H26 0.95 . ?
C27 C28 1.355(7) . ?
C27 H27 0.95 . ?
C28 C29 1.403(7) . ?
C28 H28 0.95 . ?
C30 C31 1.528(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.526(8) . ?
C31 C34 1.531(8) . ?
C31 C33 1.539(8) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
N7 C36 1.042(9) . ?
C36 C37 1.475(11) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
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
N3 H3 O2 0.80(5) 2.07(5) 2.842(6) 163(5) .
N6 H6 O3 0.74(5) 2.08(5) 2.816(6) 174(5) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 S1 C2 176.9(2) . . . . ?
N2 Cd1 S1 C2 81.2(3) . . . . ?
N1 Cd1 S1 C2 10.3(2) . . . . ?
S2 Cd1 S1 C2 -61.0(2) . . . . ?
O1 Cd1 S1 C2 -136.5(2) . . . . ?
S2' Cd1 S1 C2 -61.1(4) . . . . ?
O2 Cd1 S1 C1 73.2(3) . . . . ?
N2 Cd1 S1 C1 -22.4(3) . . . . ?
N1 Cd1 S1 C1 -93.4(3) . . . . ?
S2 Cd1 S1 C1 -164.7(3) . . . . ?
O1 Cd1 S1 C1 119.9(3) . . . . ?
S2' Cd1 S1 C1 -164.8(4) . . . . ?
O2 Cd1 S2 C4 106.7(3) . . . . ?
N2 Cd1 S2 C4 -154.1(3) . . . . ?
N1 Cd1 S2 C4 -93.4(3) . . . . ?
O1 Cd1 S2 C4 57.2(3) . . . . ?
S1 Cd1 S2 C4 -22.1(3) . . . . ?
S2' Cd1 S2 C4 -21.7(8) . . . . ?
O2 Cd1 S2 C5 -151.8(3) . . . . ?
N2 Cd1 S2 C5 -52.7(3) . . . . ?
N1 Cd1 S2 C5 8.1(3) . . . . ?
O1 Cd1 S2 C5 158.7(3) . . . . ?
S1 Cd1 S2 C5 79.4(3) . . . . ?
S2' Cd1 S2 C5 79.7(8) . . . . ?
O2 Cd1 S2' C5 -123.3(5) . . . . ?
N2 Cd1 S2' C5 -1.7(9) . . . . ?
N1 Cd1 S2' C5 37.3(5) . . . . ?
S2 Cd1 S2' C5 -66.0(8) . . . . ?
O1 Cd1 S2' C5 -162.3(6) . . . . ?
S1 Cd1 S2' C5 113.7(5) . . . . ?
N5 Cd2 S3 C18 142.4(3) . . . . ?
O1 Cd2 S3 C18 -73.9(2) . . . . ?
O3 Cd2 S3 C18 -63.7(3) . . . . ?
N4 Cd2 S3 C18 92.5(2) . . . . ?
S4 Cd2 S3 C18 21.4(2) . . . . ?
C35 Cd2 S3 C18 -69.3(3) . . . . ?
N5 Cd2 S3 C19 37.4(2) . . . . ?
O1 Cd2 S3 C19 -179.0(2) . . . . ?
O3 Cd2 S3 C19 -168.8(2) . . . . ?
N4 Cd2 S3 C19 -12.5(2) . . . . ?
S4 Cd2 S3 C19 -83.7(2) . . . . ?
C35 Cd2 S3 C19 -174.4(2) . . . . ?
N5 Cd2 S4 C21 36.7(3) . . . . ?
O1 Cd2 S4 C21 -105.7(3) . . . . ?
O3 Cd2 S4 C21 -54.8(3) . . . . ?
N4 Cd2 S4 C21 105.0(3) . . . . ?
S3 Cd2 S4 C21 176.2(2) . . . . ?
C35 Cd2 S4 C21 -80.4(3) . . . . ?
N5 Cd2 S4 C22 -66.7(2) . . . . ?
O1 Cd2 S4 C22 150.9(2) . . . . ?
O3 Cd2 S4 C22 -158.2(2) . . . . ?
N4 Cd2 S4 C22 1.6(2) . . . . ?
S3 Cd2 S4 C22 72.8(2) . . . . ?
C35 Cd2 S4 C22 176.2(2) . . . . ?
N5 Cd2 O1 C35 -50.3(4) . . . . ?
O3 Cd2 O1 C35 -0.3(3) . . . . ?
N4 Cd2 O1 C35 143.7(3) . . . . ?
S3 Cd2 O1 C35 170.2(3) . . . . ?
S4 Cd2 O1 C35 67.7(3) . . . . ?
N5 Cd2 O1 Cd1 17.6(15) . . . . ?
O3 Cd2 O1 Cd1 67.6(14) . . . . ?
N4 Cd2 O1 Cd1 -148.4(13) . . . . ?
S3 Cd2 O1 Cd1 -121.9(14) . . . . ?
S4 Cd2 O1 Cd1 135.6(14) . . . . ?
C35 Cd2 O1 Cd1 67.9(14) . . . . ?
O2 Cd1 O1 C35 -3.9(3) . . . . ?
N2 Cd1 O1 C35 -28.3(4) . . . . ?
N1 Cd1 O1 C35 163.8(3) . . . . ?
S2 Cd1 O1 C35 108.2(3) . . . . ?
S1 Cd1 O1 C35 -129.1(3) . . . . ?
S2' Cd1 O1 C35 130.5(5) . . . . ?
O2 Cd1 O1 Cd2 -72.2(14) . . . . ?
N2 Cd1 O1 Cd2 -96.7(14) . . . . ?
N1 Cd1 O1 Cd2 95.4(14) . . . . ?
S2 Cd1 O1 Cd2 39.8(14) . . . . ?
S1 Cd1 O1 Cd2 162.5(14) . . . . ?
S2' Cd1 O1 Cd2 62.2(14) . . . . ?
N2 Cd1 O2 C35 169.1(3) . . . . ?
N1 Cd1 O2 C35 -154.4(4) . . . . ?
S2 Cd1 O2 C35 -64.3(3) . . . . ?
O1 Cd1 O2 C35 3.9(3) . . . . ?
S1 Cd1 O2 C35 68.2(3) . . . . ?
S2' Cd1 O2 C35 -45.5(5) . . . . ?
N5 Cd2 O3 C35 149.0(3) . . . . ?
O1 Cd2 O3 C35 0.3(3) . . . . ?
N4 Cd2 O3 C35 -146.9(3) . . . . ?
S3 Cd2 O3 C35 -11.9(3) . . . . ?
S4 Cd2 O3 C35 -109.6(3) . . . . ?
O2 Cd1 N1 C3 -125.1(5) . . . . ?
N2 Cd1 N1 C3 -86.7(4) . . . . ?
S2 Cd1 N1 C3 141.1(4) . . . . ?
O1 Cd1 N1 C3 85.5(4) . . . . ?
S1 Cd1 N1 C3 16.5(3) . . . . ?
S2' Cd1 N1 C3 119.2(5) . . . . ?
O2 Cd1 N1 C7 -8.2(6) . . . . ?
N2 Cd1 N1 C7 30.2(3) . . . . ?
S2 Cd1 N1 C7 -102.0(3) . . . . ?
O1 Cd1 N1 C7 -157.5(3) . . . . ?
S1 Cd1 N1 C7 133.4(3) . . . . ?
S2' Cd1 N1 C7 -123.8(5) . . . . ?
O2 Cd1 N1 C6 110.9(5) . . . . ?
N2 Cd1 N1 C6 149.3(4) . . . . ?
S2 Cd1 N1 C6 17.1(4) . . . . ?
O1 Cd1 N1 C6 -38.5(5) . . . . ?
S1 Cd1 N1 C6 -107.5(4) . . . . ?
S2' Cd1 N1 C6 -4.8(5) . . . . ?
O2 Cd1 N2 C12 -32.8(4) . . . . ?
N1 Cd1 N2 C12 159.4(4) . . . . ?
S2 Cd1 N2 C12 -137.0(4) . . . . ?
O1 Cd1 N2 C12 -13.3(5) . . . . ?
S1 Cd1 N2 C12 83.1(4) . . . . ?
S2' Cd1 N2 C12 -161.6(6) . . . . ?
O2 Cd1 N2 C8 156.5(3) . . . . ?
N1 Cd1 N2 C8 -11.3(3) . . . . ?
S2 Cd1 N2 C8 52.4(4) . . . . ?
O1 Cd1 N2 C8 176.0(3) . . . . ?
S1 Cd1 N2 C8 -87.6(3) . . . . ?
S2' Cd1 N2 C8 27.7(7) . . . . ?
N5 Cd2 N4 C23 79.1(3) . . . . ?
O1 Cd2 N4 C23 -110.8(4) . . . . ?
O3 Cd2 N4 C23 8.9(4) . . . . ?
S3 Cd2 N4 C23 -137.3(3) . . . . ?
S4 Cd2 N4 C23 -28.7(3) . . . . ?
C35 Cd2 N4 C23 -46.6(6) . . . . ?
N5 Cd2 N4 C24 -36.6(3) . . . . ?
O1 Cd2 N4 C24 133.5(3) . . . . ?
O3 Cd2 N4 C24 -106.8(3) . . . . ?
S3 Cd2 N4 C24 107.0(3) . . . . ?
S4 Cd2 N4 C24 -144.3(3) . . . . ?
C35 Cd2 N4 C24 -162.3(4) . . . . ?
N5 Cd2 N4 C20 -155.3(3) . . . . ?
O1 Cd2 N4 C20 14.8(5) . . . . ?
O3 Cd2 N4 C20 134.6(3) . . . . ?
S3 Cd2 N4 C20 -11.7(3) . . . . ?
S4 Cd2 N4 C20 97.0(3) . . . . ?
C35 Cd2 N4 C20 79.0(6) . . . . ?
O1 Cd2 N5 C29 24.1(5) . . . . ?
O3 Cd2 N5 C29 -14.6(4) . . . . ?
N4 Cd2 N5 C29 -163.3(4) . . . . ?
S3 Cd2 N5 C29 145.7(3) . . . . ?
S4 Cd2 N5 C29 -92.5(4) . . . . ?
C35 Cd2 N5 C29 0.7(4) . . . . ?
O1 Cd2 N5 C25 -151.0(3) . . . . ?
O3 Cd2 N5 C25 170.2(3) . . . . ?
N4 Cd2 N5 C25 21.6(3) . . . . ?
S3 Cd2 N5 C25 -29.4(4) . . . . ?
S4 Cd2 N5 C25 92.3(3) . . . . ?
C35 Cd2 N5 C25 -174.4(3) . . . . ?
C1 S1 C2 C3 65.3(5) . . . . ?
Cd1 S1 C2 C3 -38.2(5) . . . . ?
C7 N1 C3 C2 -159.2(5) . . . . ?
C6 N1 C3 C2 76.9(6) . . . . ?
Cd1 N1 C3 C2 -46.7(6) . . . . ?
S1 C2 C3 N1 61.5(7) . . . . ?
C4 S2 C5 C6 69.7(6) . . . . ?
Cd1 S2 C5 C6 -34.4(5) . . . . ?
C4 S2 C5 S2' 22.3(9) . . . . ?
Cd1 S2 C5 S2' -81.8(9) . . . . ?
Cd1 S2' C5 C6 -65.9(5) . . . . ?
Cd1 S2' C5 S2 72.3(8) . . . . ?
C3 N1 C6 C5 -167.9(5) . . . . ?
C7 N1 C6 C5 69.1(6) . . . . ?
Cd1 N1 C6 C5 -44.7(6) . . . . ?
S2 C5 C6 N1 56.7(7) . . . . ?
S2' C5 C6 N1 79.3(7) . . . . ?
C3 N1 C7 C8 69.1(6) . . . . ?
C6 N1 C7 C8 -166.9(5) . . . . ?
Cd1 N1 C7 C8 -48.3(5) . . . . ?
C12 N2 C8 C9 0.5(7) . . . . ?
Cd1 N2 C8 C9 172.1(4) . . . . ?
C12 N2 C8 C7 177.0(4) . . . . ?
Cd1 N2 C8 C7 -11.4(6) . . . . ?
N1 C7 C8 N2 43.5(7) . . . . ?
N1 C7 C8 C9 -139.9(5) . . . . ?
N2 C8 C9 C10 -0.9(8) . . . . ?
C7 C8 C9 C10 -177.3(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C8 N2 C12 N3 -179.8(5) . . . . ?
Cd1 N2 C12 N3 9.9(6) . . . . ?
C8 N2 C12 C11 -0.1(7) . . . . ?
Cd1 N2 C12 C11 -170.4(4) . . . . ?
C13 N3 C12 N2 -175.6(5) . . . . ?
C13 N3 C12 C11 4.7(8) . . . . ?
C10 C11 C12 N2 0.1(8) . . . . ?
C10 C11 C12 N3 179.8(5) . . . . ?
C12 N3 C13 C14 179.9(5) . . . . ?
N3 C13 C14 C15 -57.7(6) . . . . ?
N3 C13 C14 C17 -177.5(5) . . . . ?
N3 C13 C14 C16 64.1(7) . . . . ?
C18 S3 C19 C20 -68.7(5) . . . . ?
Cd2 S3 C19 C20 38.0(4) . . . . ?
C23 N4 C20 C19 165.3(5) . . . . ?
C24 N4 C20 C19 -73.5(6) . . . . ?
Cd2 N4 C20 C19 39.9(6) . . . . ?
S3 C19 C20 N4 -54.9(6) . . . . ?
C21 S4 C22 C23 -76.8(5) . . . . ?
Cd2 S4 C22 C23 25.4(4) . . . . ?
C24 N4 C23 C22 167.2(4) . . . . ?
C20 N4 C23 C22 -71.5(5) . . . . ?
Cd2 N4 C23 C22 57.4(5) . . . . ?
S4 C22 C23 N4 -57.6(6) . . . . ?
C23 N4 C24 C25 -65.8(5) . . . . ?
C20 N4 C24 C25 172.7(4) . . . . ?
Cd2 N4 C24 C25 50.0(4) . . . . ?
C29 N5 C25 C26 -0.6(7) . . . . ?
Cd2 N5 C25 C26 175.1(4) . . . . ?
C29 N5 C25 C24 -176.9(4) . . . . ?
Cd2 N5 C25 C24 -1.2(5) . . . . ?
N4 C24 C25 N5 -36.9(6) . . . . ?
N4 C24 C25 C26 146.6(5) . . . . ?
N5 C25 C26 C27 -1.3(8) . . . . ?
C24 C25 C26 C27 174.9(5) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C25 N5 C29 N6 -178.1(4) . . . . ?
Cd2 N5 C29 N6 6.9(6) . . . . ?
C25 N5 C29 C28 2.6(7) . . . . ?
Cd2 N5 C29 C28 -172.3(3) . . . . ?
C30 N6 C29 N5 -179.4(4) . . . . ?
C30 N6 C29 C28 -0.1(8) . . . . ?
C27 C28 C29 N5 -2.7(7) . . . . ?
C27 C28 C29 N6 178.1(5) . . . . ?
C29 N6 C30 C31 -101.0(6) . . . . ?
N6 C30 C31 C32 -63.3(6) . . . . ?
N6 C30 C31 C34 58.9(6) . . . . ?
N6 C30 C31 C33 177.9(5) . . . . ?
Cd2 O3 C35 O1 -0.5(5) . . . . ?
Cd2 O3 C35 O2 -179.3(4) . . . . ?
Cd2 O1 C35 O3 0.5(5) . . . . ?
Cd1 O1 C35 O3 -172.9(4) . . . . ?
Cd2 O1 C35 O2 179.3(4) . . . . ?
Cd1 O1 C35 O2 6.0(4) . . . . ?
Cd1 O1 C35 Cd2 -173.39(17) . . . . ?
Cd1 O2 C35 O3 171.5(4) . . . . ?
Cd1 O2 C35 O1 -7.3(5) . . . . ?
Cd1 O2 C35 Cd2 6(8) . . . . ?
N5 Cd2 C35 O3 -35.2(3) . . . . ?
O1 Cd2 C35 O3 -179.5(5) . . . . ?
N4 Cd2 C35 O3 84.4(5) . . . . ?
S3 Cd2 C35 O3 170.7(3) . . . . ?
S4 Cd2 C35 O3 67.0(3) . . . . ?
N5 Cd2 C35 O1 144.3(3) . . . . ?
O3 Cd2 C35 O1 179.5(5) . . . . ?
N4 Cd2 C35 O1 -96.1(5) . . . . ?
S3 Cd2 C35 O1 -9.8(3) . . . . ?
S4 Cd2 C35 O1 -113.6(3) . . . . ?
N5 Cd2 C35 O2 130(8) . . . . ?
O1 Cd2 C35 O2 -14(8) . . . . ?
O3 Cd2 C35 O2 166(8) . . . . ?
N4 Cd2 C35 O2 -110(8) . . . . ?
S3 Cd2 C35 O2 -24(8) . . . . ?
S4 Cd2 C35 O2 -127(8) . . . . ?
