Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Berreau, Lisa'

_publ_contact_author_name     	'Dr Lisa Berreau'  
_publ_contact_author_address 
;
Chemistry and Biochemistry
Utah State University
0300 Old Main Hill
Logan
UT
84322-0300
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'BERREAU@CC.USU.EDU'

_publ_section_title		
;
A binuclear cadmium(II) hydroxide complex and its CO2 reaction
product
;



data_shelxl

_database_code_CSD                  164433

_audit_creation_date            2000-12-08T13:56:11-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_formula_sum                   'C36 H67 Cd2 Cl2 N7 O10 S4'
_chemical_formula_weight                1181.91

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                          11.4211(3)
_cell_length_b                          44.9639(13)
_cell_length_c                          20.3932(6)
_cell_angle_alpha                       90
_cell_angle_beta                        101.5637(14)
_cell_angle_gamma                       90
_cell_volume                            10260.1(5)
_cell_formula_units_Z                   8
_cell_measurement_temperature           200.0(10)
_cell_measurement_reflns_used           61306
_cell_measurement_theta_min             1.02
_cell_measurement_theta_max             27.48

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.28
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.15
_exptl_crystal_density_diffrn           1.53
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    4848
_exptl_special_details
;
The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
algorithm (Fox & Holmes, 1966) which effectively corrects for
absorption effects. High redundancy data were used in the scaling
program hence the 'multi-scan' code word was used. No transmission
coefficients are available from the program (only scale factors for each
frame). The scale factors in the experimental table are calculated
from the 'size' command in the SHELXL-97 input file.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.151
_exptl_absorpt_correction_type          Multi-scan
_exptl_absorpt_process_details          'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min         0.7388
_exptl_absorpt_correction_T_max         0.8463

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             200.0(10)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device_type         'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method              'Phi plus Omega scan'
_diffrn_standards_decay_%               <2.0
_diffrn_reflns_number                   27431
_diffrn_reflns_av_R_equivalents         0.0301
_diffrn_reflns_av_unetI/netI            0.0718
_diffrn_reflns_limit_h_min              -14
_diffrn_reflns_limit_h_max              14
_diffrn_reflns_limit_k_min              -58
_diffrn_reflns_limit_k_max              53
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.49
_diffrn_reflns_theta_max                27.44
_diffrn_reflns_theta_full               27.44
_diffrn_measured_fraction_theta_full	0.753
_diffrn_measured_fraction_theta_max	0.753
_reflns_number_total                    17652
_reflns_number_gt                       11543
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Nonius COLLECT'
_computing_cell_refinement              DENZO-SMN
_computing_data_reduction               DENZO-SMN
_computing_structure_solution           SIR97
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'WinGX, Ortep3'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+24.8259P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                17652
_refine_ls_number_parameters            1192
_refine_ls_number_restraints            3
_refine_ls_R_factor_all                 0.1023
_refine_ls_R_factor_gt                  0.0568
_refine_ls_wR_factor_ref                0.1251
_refine_ls_wR_factor_gt                 0.1082
_refine_ls_goodness_of_fit_ref          1.019
_refine_ls_restrained_S_all             1.019
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.936
_refine_diff_density_min                -0.891
_refine_diff_density_rms                0.085

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.72802(4) 0.283218(12) 0.31193(2) 0.04497(13) Uani 1 1 d . A .
Cd1' Cd 0.45864(3) 0.040464(11) 0.347353(18) 0.03660(12) Uani 1 1 d . . .
Cd2 Cd 0.87617(4) 0.334725(11) 0.24490(2) 0.04461(13) Uani 1 1 d . . .
Cd2' Cd 0.25949(3) 0.092415(11) 0.36493(2) 0.04121(12) Uani 1 1 d . . .
Cl2' Cl 0.72415(16) 0.13534(5) 0.42002(11) 0.0687(5) Uani 1 1 d . . .
Cl1' Cl 0.97489(14) 0.01940(5) 0.64643(10) 0.0652(5) Uani 1 1 d . . .
Cl2 Cl 0.1354(2) 0.22157(6) 0.23081(11) 0.0891(7) Uani 1 1 d . . .
Cl1 Cl 0.43062(15) 0.11951(5) 0.71565(10) 0.0643(5) Uani 1 1 d . . .
S1 S 0.75279(18) 0.22365(5) 0.29203(11) 0.0781(6) Uani 1 1 d . . .
S1' S 0.43133(14) -0.02145(4) 0.34117(8) 0.0494(4) Uani 1 1 d . . .
S2 S 0.5449(2) 0.28644(5) 0.20119(9) 0.0794(6) Uani 1 1 d . . .
S2' S 0.53145(14) 0.03673(4) 0.48251(7) 0.0500(4) Uani 1 1 d . . .
S3 S 0.8536(3) 0.29106(9) 0.14013(15) 0.0690(11) Uani 0.676(5) 1 d P A 1
S3A S 0.8311(5) 0.31557(18) 0.1195(3) 0.065(2) Uani 0.324(5) 1 d P A 2
S3' S 0.28426(16) 0.14395(5) 0.43515(9) 0.0621(5) Uani 1 1 d . . .
S4 S 0.7996(2) 0.38081(7) 0.16077(13) 0.0500(9) Uani 0.676(5) 1 d P A 1
S4A S 0.8574(7) 0.3945(2) 0.2268(4) 0.086(3) Uani 0.324(5) 1 d P A 2
S4' S 0.22037(14) 0.06195(4) 0.47845(8) 0.0515(4) Uani 1 1 d . . .
O1 O 0.7274(4) 0.33256(11) 0.2977(2) 0.0482(12) Uani 1 1 d . A .
H1O H 0.670(6) 0.3385(17) 0.281(3) 0.06(3) Uiso 1 1 d . . .
O1' O 0.2630(4) 0.04644(11) 0.32421(19) 0.0417(11) Uani 1 1 d . . .
H1O' H 0.222(5) 0.0333(13) 0.331(2) 0.027(18) Uiso 1 1 d . . .
O2 O 0.9128(4) 0.29042(12) 0.2970(2) 0.0449(11) Uani 1 1 d . A .
H2O H 0.942(5) 0.2774(15) 0.284(3) 0.03(2) Uiso 1 1 d . . .
O2' O 0.4421(4) 0.09033(11) 0.3485(2) 0.0415(11) Uani 1 1 d . . .
H2O' H 0.489(5) 0.0999(14) 0.370(3) 0.032(18) Uiso 1 1 d . . .
O3 O 0.4721(6) 0.13917(17) 0.7683(4) 0.130(3) Uani 1 1 d . . .
O4 O 0.5241(6) 0.1084(2) 0.6894(4) 0.164(4) Uani 1 1 d . . .
O5 O 0.3498(5) 0.13573(15) 0.6661(3) 0.093(2) Uani 1 1 d . . .
O6 O 0.3685(6) 0.09652(16) 0.7400(3) 0.113(2) Uani 1 1 d . . .
O7 O 0.1484(9) 0.2501(2) 0.2533(6) 0.211(5) Uani 1 1 d . B .
O8 O 0.1029(10) 0.2005(3) 0.2774(6) 0.238(6) Uani 1 1 d . B .
O9 O 0.0700(17) 0.2170(3) 0.1707(6) 0.194(9) Uani 0.751(17) 1 d P B 1
O10 O 0.2549(9) 0.2121(3) 0.2349(7) 0.150(6) Uani 0.751(17) 1 d P B 1
O3' O 0.8547(4) 0.01626(17) 0.6464(3) 0.110(2) Uani 1 1 d . . .
O4' O 0.9921(7) 0.0218(3) 0.5813(4) 0.176(4) Uani 1 1 d . . .
O5' O 1.0311(7) 0.0423(2) 0.6844(5) 0.190(4) Uani 1 1 d . . .
O6' O 1.0352(5) -0.00687(16) 0.6757(3) 0.109(2) Uani 1 1 d . . .
O7' O 0.6083(5) 0.14402(18) 0.4244(4) 0.124(3) Uani 1 1 d . C .
O8' O 0.7179(7) 0.1081(3) 0.3916(6) 0.210(6) Uani 1 1 d . C .
O9' O 0.7465(7) 0.1447(3) 0.3536(4) 0.088(5) Uani 0.607(14) 1 d P C 1
O10' O 0.8196(10) 0.1435(4) 0.4647(6) 0.126(7) Uani 0.607(14) 1 d P C 1
O9A O 0.010(3) 0.2325(8) 0.2209(16) 0.117(13) Uiso 0.249(17) 1 d P B 2
O10A O 0.159(3) 0.2155(8) 0.1700(17) 0.099(12) Uiso 0.249(17) 1 d P B 2
O9B O 0.7907(19) 0.1610(5) 0.4273(11) 0.116(8) Uiso 0.393(14) 1 d P C 2
O10B O 0.7736(12) 0.1168(4) 0.4819(6) 0.073(5) Uiso 0.393(14) 1 d P C 2
N1 N 0.5597(4) 0.26278(16) 0.3516(3) 0.0596(17) Uani 1 1 d . . .
N1' N 0.6614(4) 0.02283(13) 0.3581(2) 0.0465(13) Uani 1 1 d . . .
N2 N 0.7696(4) 0.28758(13) 0.4296(2) 0.0474(14) Uani 1 1 d . . .
N2' N 0.4969(4) 0.04035(12) 0.2385(2) 0.0463(13) Uani 1 1 d . . .
N3 N 0.9713(4) 0.29405(14) 0.4407(2) 0.0534(15) Uani 1 1 d . . .
H3 H 0.9595 0.2908 0.3973 0.064 Uiso 1 1 calc R A .
N3' N 0.3008(5) 0.04490(14) 0.1867(2) 0.0594(16) Uani 1 1 d . . .
H3' H 0.2841 0.0429 0.2267 0.071 Uiso 1 1 calc R . .
N4 N 1.0536(4) 0.34458(14) 0.2032(3) 0.0522(15) Uani 1 1 d . A .
N4' N 0.0553(4) 0.10486(15) 0.3645(3) 0.0612(16) Uani 1 1 d . . .
N5 N 1.0145(5) 0.35653(14) 0.3343(3) 0.0585(16) Uani 1 1 d . A .
N5' N 0.1735(4) 0.11111(14) 0.2579(3) 0.0558(15) Uani 1 1 d . . .
N6 N 0.8788(5) 0.37110(16) 0.3968(3) 0.075(2) Uani 1 1 d . . .
H6 H 0.8235 0.3624 0.3666 0.091 Uiso 1 1 calc R . .
N6' N 0.3502(5) 0.12638(14) 0.2318(2) 0.0606(16) Uani 1 1 d . . .
H6' H 0.386 0.1124 0.2586 0.073 Uiso 1 1 calc R . .
C1 C 0.8743(7) 0.2164(2) 0.3600(5) 0.099(3) Uani 1 1 d . A .
H1A H 0.8655 0.1965 0.3779 0.148 Uiso 1 1 calc R . .
H1B H 0.8744 0.2312 0.3953 0.148 Uiso 1 1 calc R . .
H1C H 0.9498 0.2176 0.3442 0.148 Uiso 1 1 calc R . .
C1' C 0.3785(10) -0.0312(2) 0.2573(4) 0.112(4) Uani 1 1 d . . .
H1'1 H 0.4136 -0.0179 0.2284 0.168 Uiso 1 1 calc R . .
H1'2 H 0.2913 -0.0294 0.2465 0.168 Uiso 1 1 calc R . .
H1'3 H 0.4012 -0.0518 0.2501 0.168 Uiso 1 1 calc R . .
C2 C 0.6265(7) 0.2117(2) 0.3233(5) 0.086(3) Uani 1 1 d . A .
H2A H 0.5578 0.2099 0.2852 0.103 Uiso 1 1 calc R . .
H2B H 0.6432 0.1915 0.3426 0.103 Uiso 1 1 calc R . .
C2' C 0.5846(7) -0.0296(3) 0.3531(8) 0.163(6) Uani 1 1 d . . .
H2'1 H 0.6083 -0.0373 0.3993 0.196 Uiso 1 1 calc R . .
H2'2 H 0.5921 -0.0464 0.3229 0.196 Uiso 1 1 calc R . .
C3 C 0.5907(8) 0.2312(2) 0.3750(4) 0.084(3) Uani 1 1 d . A .
H3A H 0.657 0.2318 0.4146 0.101 Uiso 1 1 calc R . .
H3B H 0.5207 0.2222 0.3893 0.101 Uiso 1 1 calc R . .
C3' C 0.6710(6) -0.00912(19) 0.3451(4) 0.069(2) Uani 1 1 d . . .
H3'1 H 0.6814 -0.011 0.2983 0.083 Uiso 1 1 calc R . .
H3'2 H 0.7467 -0.0159 0.3738 0.083 Uiso 1 1 calc R . .
C4 C 0.5118(10) 0.2541(3) 0.1592(4) 0.126(4) Uani 1 1 d . A .
H4A H 0.5055 0.2381 0.1911 0.188 Uiso 1 1 calc R . .
H4B H 0.5752 0.2493 0.1349 0.188 Uiso 1 1 calc R . .
H4C H 0.4356 0.2561 0.1274 0.188 Uiso 1 1 calc R . .
C4' C 0.5606(7) 0.07389(17) 0.5158(3) 0.068(2) Uani 1 1 d . . .
H4'1 H 0.5919 0.0728 0.5641 0.102 Uiso 1 1 calc R . .
H4'2 H 0.4862 0.0854 0.5073 0.102 Uiso 1 1 calc R . .
H4'3 H 0.6194 0.0836 0.494 0.102 Uiso 1 1 calc R . .
C5' C 0.6813(5) 0.02307(19) 0.4837(3) 0.066(2) Uani 1 1 d . . .
H5'1 H 0.7348 0.0304 0.5248 0.079 Uiso 1 1 calc R . .
H5'2 H 0.6804 0.0011 0.4861 0.079 Uiso 1 1 calc R . .
C5 C 0.4350(6) 0.2872(2) 0.2559(4) 0.084(3) Uani 1 1 d . A .
H5A H 0.443 0.3064 0.2804 0.101 Uiso 1 1 calc R . .
H5B H 0.3539 0.2866 0.2276 0.101 Uiso 1 1 calc R . .
C6 C 0.4458(6) 0.2634(2) 0.3039(4) 0.083(3) Uani 1 1 d . A .
H6A H 0.4351 0.2443 0.2795 0.1 Uiso 1 1 calc R . .
H6B H 0.3804 0.2653 0.329 0.1 Uiso 1 1 calc R . .
C6' C 0.7331(5) 0.03216(19) 0.4237(3) 0.065(2) Uani 1 1 d . . .
H6'1 H 0.7414 0.0541 0.4238 0.078 Uiso 1 1 calc R . .
H6'2 H 0.8142 0.0236 0.4287 0.078 Uiso 1 1 calc R . .
C7 C 0.5541(5) 0.2823(2) 0.4085(4) 0.074(3) Uani 1 1 d . A .
H7A H 0.4934 0.2745 0.4325 0.088 Uiso 1 1 calc R . .
H7B H 0.5281 0.3024 0.3914 0.088 Uiso 1 1 calc R . .
C7' C 0.6994(5) 0.04015(17) 0.3037(3) 0.0565(19) Uani 1 1 d . . .
H7'1 H 0.7795 0.0333 0.2987 0.068 Uiso 1 1 calc R . .
H7'2 H 0.706 0.0614 0.3165 0.068 Uiso 1 1 calc R . .
C8 C 0.6723(5) 0.28503(18) 0.4574(3) 0.0571(19) Uani 1 1 d . A .
C8' C 0.6142(6) 0.03708(16) 0.2377(3) 0.0552(18) Uani 1 1 d . . .
C9 C 0.6777(6) 0.28589(19) 0.5251(3) 0.069(2) Uani 1 1 d . . .
H9 H 0.6075 0.2838 0.543 0.083 Uiso 1 1 calc R A .
C9' C 0.6536(8) 0.03296(19) 0.1785(4) 0.079(3) Uani 1 1 d . . .
H9' H 0.7362 0.0306 0.1784 0.095 Uiso 1 1 calc R . .
C10 C 0.7878(7) 0.2899(2) 0.5665(4) 0.077(3) Uani 1 1 d . A .
H10 H 0.7937 0.2907 0.6136 0.093 Uiso 1 1 calc R . .
C10' C 0.5695(10) 0.0324(2) 0.1198(4) 0.089(3) Uani 1 1 d . . .
H10' H 0.5946 0.0294 0.0786 0.106 Uiso 1 1 calc R . .
C11 C 0.8872(6) 0.29283(18) 0.5407(3) 0.059(2) Uani 1 1 d . . .
H11 H 0.9631 0.2956 0.5693 0.071 Uiso 1 1 calc R A .
C11' C 0.4508(9) 0.0362(2) 0.1197(3) 0.081(3) Uani 1 1 d . . .
H11' H 0.3937 0.0358 0.0788 0.097 Uiso 1 1 calc R . .
C12 C 0.8766(5) 0.29175(16) 0.4706(3) 0.0495(17) Uani 1 1 d . A .
C12' C 0.4139(7) 0.04091(16) 0.1813(3) 0.0547(18) Uani 1 1 d . . .
C13 C 1.0924(5) 0.30154(18) 0.4756(3) 0.0586(19) Uani 1 1 d . A .
H13A H 1.0886 0.3086 0.5212 0.07 Uiso 1 1 calc R . .
H13B H 1.1217 0.3183 0.4518 0.07 Uiso 1 1 calc R . .
C13' C 0.2021(7) 0.05234(19) 0.1320(3) 0.078(2) Uani 1 1 d . . .
H13C H 0.2343 0.0559 0.0911 0.093 Uiso 1 1 calc R . .
H13D H 0.1652 0.0711 0.143 0.093 Uiso 1 1 calc R . .
C14 C 1.1832(5) 0.27622(18) 0.4819(3) 0.061(2) Uani 1 1 d . . .
C14' C 0.1046(8) 0.0283(2) 0.1169(4) 0.091(3) Uani 1 1 d . . .
C15 C 1.1439(7) 0.2496(2) 0.5191(4) 0.081(3) Uani 1 1 d . A .
H15A H 1.1409 0.2554 0.565 0.122 Uiso 1 1 calc R . .
H15B H 1.2012 0.2333 0.52 0.122 Uiso 1 1 calc R . .
H15C H 1.0645 0.243 0.496 0.122 Uiso 1 1 calc R . .
C15' C 0.1561(10) -0.0002(2) 0.0931(5) 0.125(4) Uani 1 1 d . . .
H15D H 0.2144 -0.0088 0.1301 0.187 Uiso 1 1 calc R . .
H15E H 0.1956 0.0044 0.0559 0.187 Uiso 1 1 calc R . .
H15F H 0.0914 -0.0145 0.0782 0.187 Uiso 1 1 calc R . .
C16 C 1.3016(6) 0.2884(2) 0.5216(4) 0.080(3) Uani 1 1 d . A .
H16D H 1.3279 0.3051 0.4973 0.12 Uiso 1 1 calc R . .
H16E H 1.3623 0.2727 0.5274 0.12 Uiso 1 1 calc R . .
H16F H 1.2905 0.2952 0.5656 0.12 Uiso 1 1 calc R . .
C16' C 0.0068(9) 0.0413(3) 0.0591(5) 0.137(5) Uani 1 1 d . . .
H16A H -0.0585 0.027 0.0472 0.206 Uiso 1 1 calc R . .
H16B H 0.042 0.0453 0.02 0.206 Uiso 1 1 calc R . .
H16C H -0.0244 0.0599 0.0741 0.206 Uiso 1 1 calc R . .
C17 C 1.1985(6) 0.2659(2) 0.4122(4) 0.079(3) Uani 1 1 d . A .
H17A H 1.1236 0.2571 0.3882 0.118 Uiso 1 1 calc R . .
H17B H 1.2626 0.2511 0.417 0.118 Uiso 1 1 calc R . .
H17C H 1.2189 0.283 0.3869 0.118 Uiso 1 1 calc R . .
C17' C 0.0516(8) 0.0225(3) 0.1777(5) 0.120(4) Uani 1 1 d . . .
H17D H 0.1136 0.0147 0.2139 0.18 Uiso 1 1 calc R . .
H17E H -0.0131 0.0079 0.1665 0.18 Uiso 1 1 calc R . .
H17F H 0.0199 0.0411 0.1922 0.18 Uiso 1 1 calc R . .
C18 C 0.8084(12) 0.4117(3) 0.2209(7) 0.076(4) Uani 0.696(8) 1 d P A 1
H18A H 0.7454 0.4094 0.2468 0.114 Uiso 0.696(8) 1 calc PR A 1
H18B H 0.7978 0.4306 0.1966 0.114 Uiso 0.696(8) 1 calc PR A 1
H18C H 0.8867 0.4114 0.2512 0.114 Uiso 0.696(8) 1 calc PR A 1
C18A C 0.795(3) 0.3996(11) 0.1483(17) 0.109(13) Uiso 0.304(8) 1 d P A 2
H18D H 0.7086 0.397 0.1424 0.164 Uiso 0.304(8) 1 calc PR A 2
H18E H 0.8274 0.3851 0.1206 0.164 Uiso 0.304(8) 1 calc PR A 2
H18F H 0.8127 0.4198 0.1347 0.164 Uiso 0.304(8) 1 calc PR A 2
C18' C 0.3217(7) 0.17006(18) 0.3759(4) 0.070(2) Uani 1 1 d . . .
H18G H 0.2724 0.1662 0.3316 0.106 Uiso 1 1 calc R . .
H18H H 0.4063 0.1679 0.3739 0.106 Uiso 1 1 calc R . .
H18I H 0.3068 0.1903 0.3899 0.106 Uiso 1 1 calc R . .
C19 C 0.9390(7) 0.3861(2) 0.1318(4) 0.049(3) Uani 0.696(8) 1 d P A 1
H19A H 0.9338 0.375 0.0895 0.058 Uiso 0.696(8) 1 calc PR A 1
H19B H 0.9465 0.4075 0.1217 0.058 Uiso 0.696(8) 1 calc PR A 1
C19A C 1.015(3) 0.3998(9) 0.2284(17) 0.112(11) Uiso 0.304(8) 1 d P A 2
H19C H 1.0298 0.4201 0.2127 0.134 Uiso 0.304(8) 1 calc PR A 2
H19D H 1.0618 0.3974 0.2746 0.134 Uiso 0.304(8) 1 calc PR A 2
C19' C 0.1261(7) 0.1509(2) 0.4295(4) 0.085(3) Uani 1 1 d . . .
H19E H 0.1028 0.143 0.4703 0.102 Uiso 1 1 calc R . .
H19F H 0.1132 0.1727 0.4291 0.102 Uiso 1 1 calc R . .
C20 C 1.0556(6) 0.37616(17) 0.1815(4) 0.061(2) Uani 1 1 d . . .
H20A H 1.1248 0.3791 0.1597 0.073 Uiso 1 1 calc R A 1
H20B H 1.0674 0.3891 0.2216 0.073 Uiso 1 1 calc R A 1
C20' C 0.0435(6) 0.13760(19) 0.3687(4) 0.074(2) Uani 1 1 d . . .
H20C H -0.0402 0.1426 0.3705 0.088 Uiso 1 1 calc R . .
H20D H 0.0616 0.1467 0.3276 0.088 Uiso 1 1 calc R . .
C21 C 0.8063(13) 0.2984(4) 0.0539(6) 0.113(5) Uani 0.696(8) 1 d P A 1
H21D H 0.8329 0.3184 0.0439 0.17 Uiso 0.696(8) 1 calc PR A 1
H21E H 0.7189 0.2974 0.0419 0.17 Uiso 0.696(8) 1 calc PR A 1
H21F H 0.8409 0.2836 0.028 0.17 Uiso 0.696(8) 1 calc PR A 1
C21A C 0.836(3) 0.2743(8) 0.1171(16) 0.086(10) Uiso 0.304(8) 1 d P A 2
H21G H 0.8438 0.2678 0.0723 0.129 Uiso 0.304(8) 1 calc PR A 2
H21H H 0.762 0.2662 0.1275 0.129 Uiso 0.304(8) 1 calc PR A 2
H21I H 0.9045 0.2672 0.1502 0.129 Uiso 0.304(8) 1 calc PR A 2
C21' C 0.2132(8) 0.0833(2) 0.5525(3) 0.080(2) Uani 1 1 d . . .
H21A H 0.188 0.1036 0.5396 0.119 Uiso 1 1 calc R . .
H21B H 0.2922 0.0836 0.582 0.119 Uiso 1 1 calc R . .
H21C H 0.1554 0.0741 0.5759 0.119 Uiso 1 1 calc R . .
C22 C 1.0159(10) 0.2942(3) 0.1491(5) 0.074(4) Uani 0.696(8) 1 d P A 1
H22A H 1.0535 0.2846 0.1919 0.089 Uiso 0.696(8) 1 calc PR A 1
H22B H 1.0395 0.2826 0.1126 0.089 Uiso 0.696(8) 1 calc PR A 1
C22A C 0.9697(19) 0.3244(6) 0.0971(11) 0.060(7) Uiso 0.304(8) 1 d P A 2
H22C H 0.9844 0.3097 0.0635 0.072 Uiso 0.304(8) 1 calc PR A 2
H22D H 0.962 0.3441 0.0752 0.072 Uiso 0.304(8) 1 calc PR A 2
C22' C 0.0638(6) 0.05962(19) 0.4396(4) 0.066(2) Uani 1 1 d . . .
H22E H 0.0553 0.0462 0.4005 0.079 Uiso 1 1 calc R . .
H22F H 0.0204 0.0504 0.4719 0.079 Uiso 1 1 calc R . .
C23 C 1.0680(7) 0.3249(2) 0.1483(4) 0.071(2) Uani 1 1 d . . .
H23A H 1.1545 0.3229 0.1488 0.085 Uiso 1 1 calc R A 1
H23B H 1.031 0.3346 0.1056 0.085 Uiso 1 1 calc R A 1
C23' C 0.0043(6) 0.0889(2) 0.4168(4) 0.076(2) Uani 1 1 d . . .
H23C H -0.0816 0.0852 0.399 0.091 Uiso 1 1 calc R . .
H23D H 0.0103 0.1021 0.4562 0.091 Uiso 1 1 calc R . .
C24 C 1.1469(5) 0.33856(18) 0.2630(3) 0.060(2) Uani 1 1 d . . .
H24A H 1.2256 0.3441 0.2533 0.072 Uiso 1 1 calc R A .
H24B H 1.1485 0.317 0.2725 0.072 Uiso 1 1 calc R . .
C24' C -0.0021(6) 0.0947(2) 0.2963(4) 0.080(3) Uani 1 1 d . . .
H24C H 0.0068 0.0728 0.2934 0.096 Uiso 1 1 calc R . .
H24D H -0.0885 0.0993 0.2881 0.096 Uiso 1 1 calc R . .
C25 C 1.1279(6) 0.35526(18) 0.3242(4) 0.061(2) Uani 1 1 d . A .
C25' C 0.0522(6) 0.10919(19) 0.2442(4) 0.069(2) Uani 1 1 d . . .
C26 C 1.2228(7) 0.3671(2) 0.3679(4) 0.074(2) Uani 1 1 d . . .
H26 H 1.3016 0.3657 0.3597 0.089 Uiso 1 1 calc R A .
C26' C -0.0171(7) 0.1214(2) 0.1878(5) 0.094(3) Uani 1 1 d . . .
H26' H -0.1016 0.1195 0.1786 0.113 Uiso 1 1 calc R . .
C27 C 1.2006(8) 0.3812(2) 0.4244(5) 0.091(3) Uani 1 1 d . A .
H27 H 1.2653 0.3897 0.4553 0.109 Uiso 1 1 calc R . .
C27' C 0.0419(8) 0.1367(2) 0.1446(5) 0.097(3) Uani 1 1 d . . .
H27' H -0.0034 0.1455 0.1053 0.116 Uiso 1 1 calc R . .
C28 C 1.0887(7) 0.3831(2) 0.4368(4) 0.079(2) Uani 1 1 d . . .
H28 H 1.0741 0.3929 0.4757 0.095 Uiso 1 1 calc R A .
C28' C 0.1626(8) 0.1393(2) 0.1575(4) 0.082(3) Uani 1 1 d . . .
H28' H 0.2015 0.1503 0.1283 0.099 Uiso 1 1 calc R . .
C29 C 0.9934(6) 0.36999(18) 0.3897(4) 0.064(2) Uani 1 1 d . A .
C29' C 0.2299(6) 0.12536(17) 0.2154(3) 0.0570(19) Uani 1 1 d . . .
C30 C 0.8437(8) 0.3862(3) 0.4526(4) 0.106(4) Uani 1 1 d . . .
H30C H 0.8906 0.4048 0.4612 0.127 Uiso 1 1 calc R . .
H30D H 0.8668 0.3735 0.4928 0.127 Uiso 1 1 calc R . .
C30' C 0.4274(6) 0.14885(18) 0.2089(3) 0.065(2) Uani 1 1 d . . .
H30A H 0.4805 0.1576 0.2486 0.078 Uiso 1 1 calc R . .
H30B H 0.3764 0.165 0.1859 0.078 Uiso 1 1 calc R . .
C31 C 0.7161(7) 0.3938(2) 0.4454(3) 0.068(2) Uani 1 1 d . . .
C31' C 0.5044(7) 0.13685(18) 0.1619(3) 0.061(2) Uani 1 1 d . . .
C32 C 0.6665(10) 0.4109(3) 0.3828(5) 0.126(4) Uani 1 1 d . . .
H32D H 0.585 0.4174 0.3838 0.189 Uiso 1 1 calc R . .
H32E H 0.6652 0.3981 0.3437 0.189 Uiso 1 1 calc R . .
H32F H 0.7168 0.4283 0.3799 0.189 Uiso 1 1 calc R . .
C32' C 0.4283(7) 0.1235(2) 0.0991(3) 0.084(3) Uani 1 1 d . . .
H32A H 0.4804 0.115 0.0711 0.126 Uiso 1 1 calc R . .
H32B H 0.3782 0.1391 0.074 0.126 Uiso 1 1 calc R . .
H32C H 0.3773 0.1078 0.1116 0.126 Uiso 1 1 calc R . .
C33 C 0.6975(9) 0.4109(2) 0.5077(4) 0.111(4) Uani 1 1 d . . .
H33D H 0.7387 0.4301 0.5099 0.166 Uiso 1 1 calc R . .
H33E H 0.7301 0.3992 0.5479 0.166 Uiso 1 1 calc R . .
H33F H 0.6119 0.4142 0.5051 0.166 Uiso 1 1 calc R . .
C33' C 0.5755(8) 0.16298(19) 0.1420(4) 0.082(2) Uani 1 1 d . . .
H33A H 0.6267 0.1713 0.182 0.122 Uiso 1 1 calc R . .
H33B H 0.5201 0.1783 0.12 0.122 Uiso 1 1 calc R . .
H33C H 0.6251 0.1561 0.111 0.122 Uiso 1 1 calc R . .
C34 C 0.6449(9) 0.3652(2) 0.4423(5) 0.114(4) Uani 1 1 d . . .
H34D H 0.5606 0.3699 0.4408 0.17 Uiso 1 1 calc R . .
H34E H 0.6758 0.3531 0.482 0.17 Uiso 1 1 calc R . .
H34F H 0.6522 0.3541 0.4019 0.17 Uiso 1 1 calc R . .
C34' C 0.5897(7) 0.1135(2) 0.1971(4) 0.074(2) Uani 1 1 d . . .
H34A H 0.6429 0.1225 0.2357 0.112 Uiso 1 1 calc R . .
H34B H 0.6374 0.1056 0.1661 0.112 Uiso 1 1 calc R . .
H34C H 0.5442 0.0973 0.2123 0.112 Uiso 1 1 calc R . .
N7 N 0.4676(9) 0.2891(2) 0.0138(4) 0.116(3) Uani 1 1 d D . .
C35 C 0.4941(9) 0.3112(3) 0.0362(4) 0.092(3) Uani 1 1 d D . .
C36 C 0.5282(8) 0.3398(2) 0.0661(4) 0.100(3) Uani 1 1 d D . .
H36A H 0.4562 0.3514 0.0681 0.15 Uiso 1 1 calc R . .
H36B H 0.5764 0.3505 0.0391 0.15 Uiso 1 1 calc R . .
H36C H 0.575 0.337 0.1115 0.15 Uiso 1 1 calc R . .
N7' N 0.2855(16) 0.4625(3) 0.4468(5) 0.245(8) Uani 1 1 d D . .
C35' C 0.2631(11) 0.4575(3) 0.3928(5) 0.122(4) Uani 1 1 d D . .
C36' C 0.2295(11) 0.4514(2) 0.3247(4) 0.133(4) Uani 1 1 d D . .
H36D H 0.1574 0.439 0.3166 0.2 Uiso 1 1 calc R . .
H36E H 0.2943 0.4408 0.3096 0.2 Uiso 1 1 calc R . .
H36F H 0.2131 0.4701 0.2998 0.2 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0404(2) 0.0434(3) 0.0515(3) 0.0056(2) 0.01037(19) -0.0061(2)
Cd1' 0.0301(2) 0.0426(3) 0.0369(2) -0.00004(18) 0.00620(16) 0.0041(2)
Cd2 0.0443(2) 0.0400(3) 0.0519(3) 0.0056(2) 0.01547(19) -0.0038(2)
Cd2' 0.0311(2) 0.0400(3) 0.0530(3) -0.0039(2) 0.00966(18) 0.0018(2)
Cl2' 0.0496(10) 0.0491(17) 0.1138(17) 0.0077(11) 0.0315(11) 0.0050(10)
Cl1' 0.0413(9) 0.0582(15) 0.0949(14) -0.0063(10) 0.0104(9) 0.0046(10)
Cl2 0.1072(18) 0.078(2) 0.0701(13) -0.0154(12) -0.0105(12) 0.0110(15)
Cl1 0.0479(9) 0.0586(15) 0.0903(13) -0.0059(10) 0.0230(9) -0.0061(10)
S1 0.0722(13) 0.0510(16) 0.1061(16) -0.0024(11) 0.0057(11) 0.0018(11)
S1' 0.0470(9) 0.0435(12) 0.0547(9) 0.0008(7) 0.0030(7) -0.0011(8)
S2 0.0977(15) 0.0717(18) 0.0584(11) 0.0054(10) -0.0088(10) -0.0052(13)
S2' 0.0532(9) 0.0530(13) 0.0416(8) 0.0049(7) 0.0039(7) -0.0134(9)
S3 0.091(2) 0.061(3) 0.0560(18) -0.0090(17) 0.0176(15) -0.0007(19)
S3A 0.066(4) 0.068(6) 0.055(4) 0.015(3) -0.005(3) -0.011(3)
S3' 0.0704(11) 0.0442(14) 0.0725(12) -0.0076(9) 0.0163(9) -0.0078(10)
S4 0.0367(13) 0.053(2) 0.0626(17) 0.0227(13) 0.0148(11) 0.0066(13)
S4A 0.074(5) 0.066(7) 0.116(7) 0.027(5) 0.016(4) 0.001(4)
S4' 0.0519(9) 0.0531(13) 0.0544(9) -0.0024(8) 0.0222(7) -0.0035(9)
O1 0.039(3) 0.045(3) 0.062(3) 0.006(2) 0.013(2) -0.001(2)
O1' 0.031(2) 0.041(3) 0.052(3) -0.0060(19) 0.0061(18) -0.005(2)
O2 0.042(2) 0.038(3) 0.058(3) 0.009(2) 0.018(2) 0.002(2)
O2' 0.034(2) 0.044(3) 0.047(2) -0.001(2) 0.0089(19) -0.002(2)
O3 0.117(5) 0.103(7) 0.144(6) -0.030(5) -0.035(4) -0.018(5)
O4 0.124(6) 0.193(10) 0.211(8) 0.084(7) 0.118(6) 0.081(6)
O5 0.065(3) 0.122(6) 0.093(4) 0.008(4) 0.015(3) 0.010(4)
O6 0.128(5) 0.081(6) 0.147(6) -0.002(4) 0.066(4) -0.036(4)
O7 0.222(10) 0.123(10) 0.244(11) -0.083(8) -0.062(8) 0.033(8)
O8 0.229(11) 0.288(17) 0.221(11) 0.144(11) 0.098(9) 0.098(11)
O9 0.27(2) 0.138(12) 0.110(9) -0.016(7) -0.114(12) -0.044(12)
O10 0.094(8) 0.107(11) 0.250(15) -0.021(8) 0.040(8) -0.021(7)
O3' 0.042(3) 0.159(8) 0.132(5) 0.027(4) 0.022(3) 0.006(3)
O4' 0.126(6) 0.288(14) 0.123(6) 0.085(7) 0.049(5) -0.023(7)
O5' 0.143(7) 0.128(9) 0.258(11) -0.065(7) -0.060(7) -0.005(6)
O6' 0.087(4) 0.082(6) 0.158(6) 0.020(4) 0.022(4) 0.023(4)
O7' 0.083(4) 0.141(8) 0.165(6) 0.009(5) 0.065(4) 0.048(4)
O8' 0.096(6) 0.193(14) 0.312(13) -0.137(11) -0.026(7) 0.039(7)
O9' 0.064(6) 0.128(12) 0.076(7) -0.009(6) 0.022(4) -0.004(6)
O10' 0.097(8) 0.175(18) 0.088(8) -0.065(10) -0.024(6) 0.019(9)
N1 0.037(3) 0.077(6) 0.067(4) -0.006(3) 0.015(3) -0.015(3)
N1' 0.035(3) 0.039(4) 0.066(3) 0.011(2) 0.013(2) 0.007(3)
N2 0.039(3) 0.054(4) 0.051(3) 0.004(2) 0.013(2) -0.006(3)
N2' 0.057(3) 0.044(4) 0.042(3) 0.004(2) 0.019(2) 0.008(3)
N3 0.035(3) 0.078(5) 0.047(3) 0.005(3) 0.008(2) -0.007(3)
N3' 0.066(4) 0.075(5) 0.033(3) -0.003(3) 0.001(2) 0.012(3)
N4 0.045(3) 0.050(4) 0.066(4) 0.013(3) 0.023(3) 0.007(3)
N4' 0.038(3) 0.044(5) 0.106(5) 0.007(3) 0.024(3) 0.004(3)
N5 0.052(3) 0.058(5) 0.067(4) -0.003(3) 0.014(3) -0.012(3)
N5' 0.046(3) 0.052(4) 0.064(4) -0.002(3) -0.004(3) 0.005(3)
N6 0.071(4) 0.091(6) 0.067(4) -0.030(3) 0.021(3) -0.011(4)
N6' 0.061(4) 0.062(5) 0.055(3) 0.015(3) 0.003(3) 0.004(3)
C1 0.071(5) 0.069(8) 0.148(9) 0.023(6) 0.002(5) -0.006(5)
C1' 0.191(10) 0.057(7) 0.066(5) -0.005(4) -0.025(6) -0.019(7)
C2 0.077(5) 0.058(7) 0.117(7) 0.015(5) 0.004(5) -0.013(5)
C2' 0.040(5) 0.065(10) 0.377(19) -0.078(10) 0.027(7) 0.001(5)
C3 0.098(6) 0.087(8) 0.071(5) 0.006(5) 0.026(4) -0.055(6)
C3' 0.047(4) 0.054(6) 0.114(6) 0.026(4) 0.036(4) 0.008(4)
C4 0.176(10) 0.147(12) 0.050(5) -0.008(5) 0.013(5) 0.052(9)
C4' 0.094(5) 0.058(6) 0.051(4) -0.006(3) 0.014(4) -0.024(4)
C5' 0.050(4) 0.071(6) 0.064(4) 0.018(4) -0.018(3) -0.014(4)
C5 0.049(4) 0.105(9) 0.089(6) -0.009(5) -0.008(4) 0.016(5)
C6 0.049(4) 0.127(10) 0.072(5) -0.011(5) 0.010(4) -0.007(5)
C6' 0.031(3) 0.080(7) 0.079(5) 0.018(4) -0.002(3) -0.011(4)
C7 0.042(4) 0.109(8) 0.074(5) -0.028(5) 0.022(3) -0.017(4)
C7' 0.046(4) 0.052(6) 0.081(5) 0.011(4) 0.034(3) 0.004(4)
C8 0.042(4) 0.063(6) 0.069(5) -0.005(3) 0.018(3) -0.005(4)
C8' 0.071(5) 0.035(5) 0.070(5) 0.007(3) 0.040(4) 0.008(4)
C9 0.063(4) 0.099(8) 0.054(4) -0.011(4) 0.028(4) -0.009(4)
C9' 0.105(6) 0.069(7) 0.083(6) 0.010(4) 0.063(5) 0.022(5)
C10 0.082(5) 0.101(8) 0.050(4) -0.006(4) 0.018(4) -0.009(5)
C10' 0.152(9) 0.071(7) 0.059(5) 0.008(4) 0.059(6) 0.015(6)
C11 0.051(4) 0.075(7) 0.051(4) 0.006(3) 0.009(3) -0.006(4)
C11' 0.133(8) 0.070(7) 0.045(4) 0.004(4) 0.028(4) 0.020(6)
C12 0.044(4) 0.053(5) 0.052(4) 0.005(3) 0.009(3) -0.001(3)
C12' 0.088(5) 0.042(5) 0.038(3) 0.001(3) 0.022(3) 0.004(4)
C13 0.041(4) 0.069(6) 0.064(4) 0.003(4) 0.005(3) -0.010(4)
C13' 0.106(6) 0.069(7) 0.047(4) -0.001(4) -0.013(4) 0.016(5)
C14 0.041(4) 0.079(7) 0.059(4) 0.014(4) 0.004(3) -0.008(4)
C14' 0.106(7) 0.078(8) 0.066(5) -0.019(5) -0.035(5) 0.003(6)
C15 0.065(5) 0.088(8) 0.088(6) 0.026(5) 0.009(4) 0.001(5)
C15' 0.159(10) 0.096(9) 0.090(7) -0.030(6) -0.045(6) -0.004(8)
C16 0.046(4) 0.114(9) 0.073(5) 0.013(5) -0.005(3) -0.007(4)
C16' 0.141(9) 0.142(12) 0.094(7) -0.023(7) -0.062(6) 0.024(8)
C17 0.057(4) 0.107(9) 0.073(5) 0.002(5) 0.014(4) 0.004(5)
C17' 0.089(6) 0.170(13) 0.092(7) -0.023(7) -0.005(5) -0.040(7)
C18 0.088(9) 0.037(9) 0.119(11) 0.007(6) 0.055(8) 0.029(7)
C18' 0.080(5) 0.043(6) 0.089(5) 0.004(4) 0.018(4) -0.005(4)
C19 0.041(5) 0.059(8) 0.052(5) 0.020(4) 0.025(4) 0.003(5)
C19' 0.086(6) 0.069(7) 0.115(7) -0.008(5) 0.055(5) 0.017(5)
C20 0.065(4) 0.046(6) 0.080(5) 0.021(4) 0.033(4) -0.011(4)
C20' 0.049(4) 0.053(7) 0.122(7) 0.001(5) 0.024(4) 0.015(4)
C21 0.139(12) 0.118(16) 0.078(9) 0.010(8) 0.012(8) 0.010(11)
C21' 0.112(6) 0.073(7) 0.063(5) -0.005(4) 0.039(4) -0.012(5)
C22 0.097(9) 0.074(10) 0.060(7) 0.004(6) 0.035(6) 0.030(7)
C22' 0.049(4) 0.067(7) 0.089(5) 0.001(4) 0.027(4) -0.008(4)
C23 0.066(5) 0.072(7) 0.086(6) 0.013(4) 0.040(4) 0.013(5)
C23' 0.036(4) 0.072(7) 0.125(7) 0.012(5) 0.030(4) 0.003(4)
C24 0.034(3) 0.060(6) 0.085(5) 0.016(4) 0.013(3) 0.008(3)
C24' 0.036(4) 0.090(8) 0.104(6) 0.008(5) -0.011(4) 0.001(4)
C25 0.047(4) 0.055(6) 0.078(5) 0.013(4) 0.008(3) -0.007(4)
C25' 0.055(4) 0.053(6) 0.088(5) 0.006(4) -0.011(4) -0.001(4)
C26 0.057(5) 0.067(7) 0.091(6) 0.024(5) -0.001(4) -0.016(4)
C26' 0.059(5) 0.092(9) 0.113(7) 0.019(6) -0.030(5) 0.008(5)
C27 0.077(6) 0.090(8) 0.090(7) 0.016(5) -0.020(5) -0.032(5)
C27' 0.087(7) 0.093(9) 0.090(7) 0.015(5) -0.033(5) 0.011(6)
C28 0.077(6) 0.079(7) 0.073(5) -0.013(4) -0.005(4) -0.015(5)
C28' 0.090(6) 0.072(7) 0.074(5) 0.022(4) -0.008(4) 0.014(5)
C29 0.062(5) 0.062(6) 0.068(5) -0.004(4) 0.013(4) -0.009(4)
C29' 0.071(5) 0.042(5) 0.053(4) 0.005(3) 0.000(3) 0.008(4)
C30 0.103(7) 0.154(11) 0.059(5) -0.033(6) 0.016(5) 0.006(7)
C30' 0.080(5) 0.053(6) 0.062(4) 0.005(3) 0.014(4) -0.007(4)
C31 0.080(5) 0.067(7) 0.061(5) -0.015(4) 0.023(4) -0.010(5)
C31' 0.085(5) 0.050(6) 0.049(4) 0.006(3) 0.016(3) 0.003(4)
C32 0.166(10) 0.126(12) 0.093(7) 0.013(6) 0.045(7) 0.050(8)
C32' 0.109(6) 0.087(8) 0.054(4) -0.012(4) 0.013(4) 0.007(5)
C33 0.141(8) 0.114(10) 0.091(6) -0.042(6) 0.054(6) -0.010(7)
C33' 0.114(6) 0.061(7) 0.076(5) 0.014(4) 0.033(5) -0.004(5)
C34 0.138(8) 0.114(10) 0.105(7) -0.033(6) 0.061(6) -0.031(8)
C34' 0.081(5) 0.075(7) 0.072(5) 0.015(4) 0.028(4) 0.004(5)
N7 0.163(8) 0.092(9) 0.088(6) -0.013(5) 0.015(5) -0.004(7)
C35 0.111(7) 0.108(11) 0.054(5) 0.003(5) 0.005(5) 0.005(7)
C36 0.106(7) 0.104(10) 0.083(6) -0.008(6) 0.004(5) 0.003(6)
N7' 0.41(2) 0.225(17) 0.083(7) 0.002(8) 0.021(10) -0.134(15)
C35' 0.200(11) 0.099(10) 0.063(6) 0.002(6) 0.020(7) -0.042(8)
C36' 0.249(14) 0.081(9) 0.074(6) 0.001(5) 0.042(7) 0.003(9)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.215(4) . ?
Cd1 O1 2.237(5) . ?
Cd1 N2 2.360(5) . ?
Cd1 N1 2.412(5) . ?
Cd1 S1 2.732(2) . ?
Cd1 S2 2.7572(19) . ?
Cd1 Cd2 3.3200(6) . ?
Cd1' O1' 2.205(4) . ?
Cd1' O2' 2.251(5) . ?
Cd1' N2' 2.347(4) . ?
Cd1' N1' 2.416(5) . ?
Cd1' S2' 2.7200(15) . ?
Cd1' S1' 2.8015(19) . ?
Cd1' Cd2' 3.3295(6) . ?
Cd2 O1 2.188(4) . ?
Cd2 O2 2.258(5) . ?
Cd2 N5 2.372(5) . ?
Cd2 N4 2.391(5) . ?
Cd2 S3A 2.649(6) . ?
Cd2 S4A 2.718(10) . ?
Cd2 S4 2.720(3) . ?
Cd2 S3 2.875(3) . ?
Cd2' O2' 2.180(4) . ?
Cd2' O1' 2.231(5) . ?
Cd2' N5' 2.361(5) . ?
Cd2' N4' 2.397(5) . ?
Cd2' S3' 2.709(2) . ?
Cd2' S4' 2.8018(17) . ?
Cl2' O10' 1.325(10) . ?
Cl2' O8' 1.351(10) . ?
Cl2' O9B 1.37(2) . ?
Cl2' O7' 1.400(5) . ?
Cl2' O9' 1.488(9) . ?
Cl2' O10B 1.524(15) . ?
Cl1' O5' 1.369(8) . ?
Cl1' O3' 1.380(5) . ?
Cl1' O4' 1.385(7) . ?
Cl1' O6' 1.436(6) . ?
Cl2 O9 1.318(9) . ?
Cl2 O10A 1.35(3) . ?
Cl2 O7 1.361(9) . ?
Cl2 O10 1.416(10) . ?
Cl2 O8 1.444(10) . ?
Cl2 O9A 1.49(3) . ?
Cl1 O4 1.380(6) . ?
Cl1 O3 1.398(7) . ?
Cl1 O6 1.400(6) . ?
Cl1 O5 1.425(6) . ?
S1 C2 1.774(8) . ?
S1 C1 1.784(8) . ?
S1' C1' 1.752(7) . ?
S1' C2' 1.756(8) . ?
S2 C4 1.691(11) . ?
S2 C5 1.839(8) . ?
S2' C4' 1.809(7) . ?
S2' C5' 1.814(7) . ?
S3 C21 1.764(13) . ?
S3 C22 1.831(12) . ?
S3A C22A 1.78(2) . ?
S3A C21A 1.86(4) . ?
S3' C18' 1.797(7) . ?
S3' C19' 1.815(8) . ?
S4 C19 1.820(8) . ?
S4 C18 1.841(13) . ?
S4A C18A 1.63(4) . ?
S4A C19A 1.82(3) . ?
S4' C21' 1.804(7) . ?
S4' C22' 1.808(7) . ?
O7 O9A 1.78(3) . ?
N1 C6 1.460(8) . ?
N1 C7 1.468(9) . ?
N1 C3 1.519(11) . ?
N1' C3' 1.469(9) . ?
N1' C6' 1.483(8) . ?
N1' C7' 1.489(8) . ?
N2 C12 1.349(7) . ?
N2 C8 1.349(7) . ?
N2' C12' 1.347(8) . ?
N2' C8' 1.352(8) . ?
N3 C12 1.348(7) . ?
N3 C13 1.462(7) . ?
N3' C12' 1.331(8) . ?
N3' C13' 1.457(8) . ?
N4 C23 1.462(9) . ?
N4 C24 1.474(8) . ?
N4 C20 1.489(9) . ?
N4' C20' 1.482(10) . ?
N4' C24' 1.487(9) . ?
N4' C23' 1.497(9) . ?
N5 C29 1.347(9) . ?
N5 C25 1.353(8) . ?
N5' C29' 1.342(8) . ?
N5' C25' 1.361(8) . ?
N6 C29 1.346(8) . ?
N6 C30 1.450(9) . ?
N6' C29' 1.348(8) . ?
N6' C30' 1.477(8) . ?
C2 C3 1.490(12) . ?
C2' C3' 1.383(12) . ?
C5' C6' 1.519(9) . ?
C5 C6 1.437(12) . ?
C7 C8 1.513(9) . ?
C7' C8' 1.500(9) . ?
C8 C9 1.371(9) . ?
C8' C9' 1.383(9) . ?
C9 C10 1.379(10) . ?
C9' C10' 1.376(11) . ?
C10 C11 1.350(9) . ?
C10' C11' 1.366(11) . ?
C11 C12 1.411(8) . ?
C11' C12' 1.419(9) . ?
C13 C14 1.528(10) . ?
C13' C14' 1.537(12) . ?
C14 C15 1.532(10) . ?
C14 C16 1.532(9) . ?
C14 C17 1.538(9) . ?
C14' C17' 1.508(12) . ?
C14' C15' 1.529(13) . ?
C14' C16' 1.565(11) . ?
C19 C20 1.569(10) . ?
C19A C20 1.56(3) . ?
C19' C20' 1.523(11) . ?
C22 C23 1.504(14) . ?
C22A C23 1.37(2) . ?
C22' C23' 1.510(10) . ?
C24 C25 1.509(10) . ?
C24' C25' 1.485(11) . ?
C25 C26 1.365(10) . ?
C25' C26' 1.373(10) . ?
C26 C27 1.383(12) . ?
C26' C27' 1.392(12) . ?
C27 C28 1.354(11) . ?
C27' C28' 1.356(11) . ?
C28 C29 1.427(10) . ?
C28' C29' 1.418(9) . ?
C30 C31 1.476(11) . ?
C30' C31' 1.524(9) . ?
C31 C32 1.501(12) . ?
C31 C34 1.516(12) . ?
C31 C33 1.534(10) . ?
C31' C34' 1.512(10) . ?
C31' C32' 1.519(10) . ?
C31' C33' 1.529(10) . ?
N7 C35 1.109(11) . ?
C35 C36 1.443(12) . ?
N7' C35' 1.102(11) . ?
C35' C36' 1.393(11) . ?

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 O1 79.37(18) . . ?
O2 Cd1 N2 97.14(16) . . ?
O1 Cd1 N2 92.55(18) . . ?
O2 Cd1 N1 161.24(19) . . ?
O1 Cd1 N1 116.1(2) . . ?
N2 Cd1 N1 72.67(17) . . ?
O2 Cd1 S1 89.60(15) . . ?
O1 Cd1 S1 161.90(12) . . ?
N2 Cd1 S1 103.11(15) . . ?
N1 Cd1 S1 77.85(17) . . ?
O2 Cd1 S2 117.86(12) . . ?
O1 Cd1 S2 81.91(13) . . ?
N2 Cd1 S2 142.53(12) . . ?
N1 Cd1 S2 76.69(14) . . ?
S1 Cd1 S2 90.80(7) . . ?
O2 Cd1 Cd2 42.57(13) . . ?
O1 Cd1 Cd2 40.83(11) . . ?
N2 Cd1 Cd2 110.22(13) . . ?
N1 Cd1 Cd2 155.51(16) . . ?
S1 Cd1 Cd2 123.11(5) . . ?
S2 Cd1 Cd2 89.53(5) . . ?
O1' Cd1' O2' 78.31(17) . . ?
O1' Cd1' N2' 99.81(16) . . ?
O2' Cd1' N2' 92.51(17) . . ?
O1' Cd1' N1' 166.15(18) . . ?
O2' Cd1' N1' 114.01(17) . . ?
N2' Cd1' N1' 74.22(17) . . ?
O1' Cd1' S2' 108.38(11) . . ?
O2' Cd1' S2' 93.46(11) . . ?
N2' Cd1' S2' 151.81(13) . . ?
N1' Cd1' S2' 78.19(12) . . ?
O1' Cd1' S1' 90.72(13) . . ?
O2' Cd1' S1' 169.02(11) . . ?
N2' Cd1' S1' 89.73(14) . . ?
N1' Cd1' S1' 76.94(14) . . ?
S2' Cd1' S1' 89.59(5) . . ?
O1' Cd1' Cd2' 41.67(12) . . ?
O2' Cd1' Cd2' 40.48(10) . . ?
N2' Cd1' Cd2' 111.35(13) . . ?
N1' Cd1' Cd2' 152.09(14) . . ?
S2' Cd1' Cd2' 90.63(4) . . ?
S1' Cd1' Cd2' 129.03(4) . . ?
O1 Cd2 O2 79.49(18) . . ?
O1 Cd2 N5 95.97(18) . . ?
O2 Cd2 N5 88.34(19) . . ?
O1 Cd2 N4 168.59(19) . . ?
O2 Cd2 N4 103.95(18) . . ?
N5 Cd2 N4 73.44(19) . . ?
O1 Cd2 S3A 116.14(18) . . ?
O2 Cd2 S3A 98.6(2) . . ?
N5 Cd2 S3A 147.85(18) . . ?
N4 Cd2 S3A 74.42(19) . . ?
O1 Cd2 S4A 93.6(2) . . ?
O2 Cd2 S4A 160.0(2) . . ?
N5 Cd2 S4A 73.6(2) . . ?
N4 Cd2 S4A 79.5(2) . . ?
S3A Cd2 S4A 101.3(2) . . ?
O1 Cd2 S4 99.27(14) . . ?
O2 Cd2 S4 167.17(13) . . ?
N5 Cd2 S4 104.48(16) . . ?
N4 Cd2 S4 79.78(14) . . ?
S3A Cd2 S4 70.31(18) . . ?
S4A Cd2 S4 32.21(19) . . ?
O1 Cd2 S3 111.85(15) . . ?
O2 Cd2 S3 74.22(15) . . ?
N5 Cd2 S3 143.14(16) . . ?
N4 Cd2 S3 79.54(16) . . ?
S3A Cd2 S3 24.42(16) . . ?
S4A Cd2 S3 125.6(2) . . ?
S4 Cd2 S3 94.69(10) . . ?
O1 Cd2 Cd1 41.95(13) . . ?
O2 Cd2 Cd1 41.57(11) . . ?
N5 Cd2 Cd1 106.75(14) . . ?
N4 Cd2 Cd1 144.48(14) . . ?
S3A Cd2 Cd1 98.88(15) . . ?
S4A Cd2 Cd1 135.50(18) . . ?
S4 Cd2 Cd1 131.70(5) . . ?
S3 Cd2 Cd1 81.51(7) . . ?
O2' Cd2' O1' 79.26(17) . . ?
O2' Cd2' N5' 96.10(17) . . ?
O1' Cd2' N5' 91.20(18) . . ?
O2' Cd2' N4' 165.90(19) . . ?
O1' Cd2' N4' 107.78(19) . . ?
N5' Cd2' N4' 71.9(2) . . ?
O2' Cd2' S3' 96.68(13) . . ?
O1' Cd2' S3' 168.98(11) . . ?
N5' Cd2' S3' 99.45(15) . . ?
N4' Cd2' S3' 78.49(16) . . ?
O2' Cd2' S4' 114.97(12) . . ?
O1' Cd2' S4' 82.67(12) . . ?
N5' Cd2' S4' 146.33(14) . . ?
N4' Cd2' S4' 78.50(15) . . ?
S3' Cd2' S4' 89.91(6) . . ?
O2' Cd2' Cd1' 42.09(13) . . ?
O1' Cd2' Cd1' 41.07(10) . . ?
N5' Cd2' Cd1' 108.45(14) . . ?
N4' Cd2' Cd1' 148.07(16) . . ?
S3' Cd2' Cd1' 130.98(4) . . ?
S4' Cd2' Cd1' 88.36(4) . . ?
O10' Cl2' O8' 120.8(7) . . ?
O10' Cl2' O9B 48.0(9) . . ?
O8' Cl2' O9B 142.1(10) . . ?
O10' Cl2' O7' 122.4(6) . . ?
O8' Cl2' O7' 108.1(5) . . ?
O9B Cl2' O7' 105.6(10) . . ?
O10' Cl2' O9' 106.3(8) . . ?
O8' Cl2' O9' 82.5(7) . . ?
O9B Cl2' O9' 70.7(9) . . ?
O7' Cl2' O9' 108.5(5) . . ?
O10' Cl2' O10B 57.7(8) . . ?
O8' Cl2' O10B 80.6(10) . . ?
O9B Cl2' O10B 105.4(11) . . ?
O7' Cl2' O10B 107.3(6) . . ?
O9' Cl2' O10B 143.6(6) . . ?
O5' Cl1' O3' 115.5(6) . . ?
O5' Cl1' O4' 110.1(7) . . ?
O3' Cl1' O4' 109.9(4) . . ?
O5' Cl1' O6' 104.6(5) . . ?
O3' Cl1' O6' 108.1(4) . . ?
O4' Cl1' O6' 108.3(5) . . ?
O9 Cl2 O10A 44.9(12) . . ?
O9 Cl2 O7 117.8(8) . . ?
O10A Cl2 O7 118.2(16) . . ?
O9 Cl2 O10 111.5(11) . . ?
O10A Cl2 O10 68.1(14) . . ?
O7 Cl2 O10 102.9(7) . . ?
O9 Cl2 O8 109.7(9) . . ?
O10A Cl2 O8 126.7(16) . . ?
O7 Cl2 O8 115.0(8) . . ?
O10 Cl2 O8 97.8(7) . . ?
O9 Cl2 O9A 64.9(14) . . ?
O10A Cl2 O9A 107.7(18) . . ?
O7 Cl2 O9A 76.9(14) . . ?
O10 Cl2 O9A 175.2(13) . . ?
O8 Cl2 O9A 86.5(12) . . ?
O4 Cl1 O3 110.9(6) . . ?
O4 Cl1 O6 110.9(5) . . ?
O3 Cl1 O6 108.2(5) . . ?
O4 Cl1 O5 110.7(4) . . ?
O3 Cl1 O5 107.0(5) . . ?
O6 Cl1 O5 109.1(4) . . ?
C2 S1 C1 103.1(4) . . ?
C2 S1 Cd1 97.4(3) . . ?
C1 S1 Cd1 98.7(3) . . ?
C1' S1' C2' 102.8(6) . . ?
C1' S1' Cd1' 107.8(3) . . ?
C2' S1' Cd1' 95.8(4) . . ?
C4 S2 C5 102.3(5) . . ?
C4 S2 Cd1 115.2(3) . . ?
C5 S2 Cd1 90.1(2) . . ?
C4' S2' C5' 101.9(4) . . ?
C4' S2' Cd1' 108.6(2) . . ?
C5' S2' Cd1' 97.5(2) . . ?
C21 S3 C22 100.8(6) . . ?
C21 S3 Cd2 125.2(6) . . ?
C22 S3 Cd2 86.2(4) . . ?
C22A S3A C21A 100.5(13) . . ?
C22A S3A Cd2 99.5(8) . . ?
C21A S3A Cd2 110.4(10) . . ?
C18' S3' C19' 102.3(4) . . ?
C18' S3' Cd2' 102.5(3) . . ?
C19' S3' Cd2' 96.7(3) . . ?
C19 S4 C18 100.5(5) . . ?
C19 S4 Cd2 96.5(3) . . ?
C18 S4 Cd2 100.7(5) . . ?
C18A S4A C19A 103.5(17) . . ?
C18A S4A Cd2 106.1(17) . . ?
C19A S4A Cd2 94.3(13) . . ?
C21' S4' C22' 101.0(4) . . ?
C21' S4' Cd2' 118.2(3) . . ?
C22' S4' Cd2' 88.5(2) . . ?
Cd2 O1 Cd1 97.21(19) . . ?
Cd1' O1' Cd2' 97.26(17) . . ?
Cd1 O2 Cd2 95.86(18) . . ?
Cd2' O2' Cd1' 97.42(18) . . ?
Cl2 O7 O9A 54.9(11) . . ?
Cl2 O9A O7 48.2(9) . . ?
C6 N1 C7 109.9(6) . . ?
C6 N1 C3 110.5(6) . . ?
C7 N1 C3 110.9(6) . . ?
C6 N1 Cd1 115.6(5) . . ?
C7 N1 Cd1 101.6(4) . . ?
C3 N1 Cd1 108.1(4) . . ?
C3' N1' C6' 113.0(6) . . ?
C3' N1' C7' 109.5(5) . . ?
C6' N1' C7' 109.5(5) . . ?
C3' N1' Cd1' 114.2(4) . . ?
C6' N1' Cd1' 109.6(4) . . ?
C7' N1' Cd1' 100.3(3) . . ?
C12 N2 C8 118.2(5) . . ?
C12 N2 Cd1 127.9(4) . . ?
C8 N2 Cd1 113.9(4) . . ?
C12' N2' C8' 121.2(5) . . ?
C12' N2' Cd1' 125.9(4) . . ?
C8' N2' Cd1' 112.6(4) . . ?
C12 N3 C13 124.3(5) . . ?
C12' N3' C13' 125.7(6) . . ?
C23 N4 C24 110.3(6) . . ?
C23 N4 C20 109.8(6) . . ?
C24 N4 C20 111.6(6) . . ?
C23 N4 Cd2 113.2(4) . . ?
C24 N4 Cd2 101.3(3) . . ?
C20 N4 Cd2 110.3(4) . . ?
C20' N4' C24' 109.4(6) . . ?
C20' N4' C23' 112.6(6) . . ?
C24' N4' C23' 110.9(6) . . ?
C20' N4' Cd2' 109.3(4) . . ?
C24' N4' Cd2' 100.2(4) . . ?
C23' N4' Cd2' 113.7(4) . . ?
C29 N5 C25 119.0(6) . . ?
C29 N5 Cd2 128.8(4) . . ?
C25 N5 Cd2 112.1(5) . . ?
C29' N5' C25' 119.9(6) . . ?
C29' N5' Cd2' 127.1(4) . . ?
C25' N5' Cd2' 112.7(5) . . ?
C29 N6 C30 121.9(6) . . ?
C29' N6' C30' 126.1(6) . . ?
C3 C2 S1 115.7(6) . . ?
C3' C2' S1' 124.1(9) . . ?
C2 C3 N1 114.1(6) . . ?
C2' C3' N1' 123.3(7) . . ?
C6' C5' S2' 114.6(5) . . ?
C6 C5 S2 115.0(6) . . ?
C5 C6 N1 114.3(7) . . ?
N1' C6' C5' 114.7(5) . . ?
N1 C7 C8 113.3(6) . . ?
N1' C7' C8' 112.7(5) . . ?
N2 C8 C9 123.0(6) . . ?
N2 C8 C7 115.6(6) . . ?
C9 C8 C7 121.3(6) . . ?
N2' C8' C9' 121.5(7) . . ?
N2' C8' C7' 116.5(5) . . ?
C9' C8' C7' 121.9(7) . . ?
C8 C9 C10 118.2(6) . . ?
C10' C9' C8' 118.0(8) . . ?
C11 C10 C9 120.7(6) . . ?
C11' C10' C9' 121.3(7) . . ?
C10 C11 C12 118.9(6) . . ?
C10' C11' C12' 119.2(8) . . ?
N3 C12 N2 116.1(5) . . ?
N3 C12 C11 122.8(5) . . ?
N2 C12 C11 121.1(5) . . ?
N3' C12' N2' 117.2(5) . . ?
N3' C12' C11' 123.9(7) . . ?
N2' C12' C11' 118.8(7) . . ?
N3 C13 C14 115.4(6) . . ?
N3' C13' C14' 114.2(7) . . ?
C13 C14 C15 111.2(6) . . ?
C13 C14 C16 106.9(7) . . ?
C15 C14 C16 109.4(6) . . ?
C13 C14 C17 110.4(6) . . ?
C15 C14 C17 108.7(7) . . ?
C16 C14 C17 110.2(6) . . ?
C17' C14' C15' 111.0(9) . . ?
C17' C14' C13' 110.6(7) . . ?
C15' C14' C13' 110.1(8) . . ?
C17' C14' C16' 109.9(9) . . ?
C15' C14' C16' 109.7(7) . . ?
C13' C14' C16' 105.5(8) . . ?
C20 C19 S4 116.0(5) . . ?
C20 C19A S4A 108(2) . . ?
C20' C19' S3' 115.5(5) . . ?
N4 C20 C19A 116.4(15) . . ?
N4 C20 C19 113.7(6) . . ?
C19A C20 C19 83.4(13) . . ?
N4' C20' C19' 112.9(7) . . ?
C23 C22 S3 117.7(7) . . ?
C23 C22A S3A 116.3(14) . . ?
C23' C22' S4' 115.4(6) . . ?
C22A C23 N4 113.1(12) . . ?
C22A C23 C22 74.2(12) . . ?
N4 C23 C22 116.2(6) . . ?
N4' C23' C22' 115.0(6) . . ?
N4 C24 C25 113.1(6) . . ?
C25' C24' N4' 111.5(7) . . ?
N5 C25 C26 122.8(7) . . ?
N5 C25 C24 116.6(6) . . ?
C26 C25 C24 120.5(7) . . ?
N5' C25' C26' 122.6(8) . . ?
N5' C25' C24' 115.8(6) . . ?
C26' C25' C24' 121.5(7) . . ?
C25 C26 C27 118.0(8) . . ?
C25' C26' C27' 117.2(8) . . ?
C28 C27 C26 121.5(8) . . ?
C28' C27' C26' 121.4(8) . . ?
C27 C28 C29 118.0(8) . . ?
C27' C28' C29' 119.0(8) . . ?
N6 C29 N5 116.6(6) . . ?
N6 C29 C28 122.7(7) . . ?
N5 C29 C28 120.7(7) . . ?
N5' C29' N6' 116.9(6) . . ?
N5' C29' C28' 119.9(7) . . ?
N6' C29' C28' 123.1(7) . . ?
N6 C30 C31 116.9(7) . . ?
N6' C30' C31' 114.4(6) . . ?
C30 C31 C32 113.6(7) . . ?
C30 C31 C34 108.6(9) . . ?
C32 C31 C34 106.8(8) . . ?
C30 C31 C33 109.3(7) . . ?
C32 C31 C33 111.0(9) . . ?
C34 C31 C33 107.3(7) . . ?
C34' C31' C32' 109.4(7) . . ?
C34' C31' C30' 110.2(6) . . ?
C32' C31' C30' 111.5(6) . . ?
C34' C31' C33' 109.5(7) . . ?
C32' C31' C33' 108.9(6) . . ?
C30' C31' C33' 107.4(7) . . ?
N7 C35 C36 179.2(12) . . ?
N7' C35' C36' 177.5(18) . . ?

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 Cd2 O1 -147.5(3) . . . . ?
N2 Cd1 Cd2 O1 -69.3(2) . . . . ?
N1 Cd1 Cd2 O1 23.1(4) . . . . ?
S1 Cd1 Cd2 O1 168.78(19) . . . . ?
S2 Cd1 Cd2 O1 78.14(19) . . . . ?
O1 Cd1 Cd2 O2 147.5(3) . . . . ?
N2 Cd1 Cd2 O2 78.2(2) . . . . ?
N1 Cd1 Cd2 O2 170.6(4) . . . . ?
S1 Cd1 Cd2 O2 -43.76(19) . . . . ?
S2 Cd1 Cd2 O2 -134.41(19) . . . . ?
O2 Cd1 Cd2 N5 -67.4(2) . . . . ?
O1 Cd1 Cd2 N5 80.1(2) . . . . ?
N2 Cd1 Cd2 N5 10.8(2) . . . . ?
N1 Cd1 Cd2 N5 103.2(3) . . . . ?
S1 Cd1 Cd2 N5 -111.13(16) . . . . ?
S2 Cd1 Cd2 N5 158.23(16) . . . . ?
O2 Cd1 Cd2 N4 17.4(3) . . . . ?
O1 Cd1 Cd2 N4 164.9(3) . . . . ?
N2 Cd1 Cd2 N4 95.6(3) . . . . ?
N1 Cd1 Cd2 N4 -172.0(4) . . . . ?
S1 Cd1 Cd2 N4 -26.3(2) . . . . ?
S2 Cd1 Cd2 N4 -117.0(2) . . . . ?
O2 Cd1 Cd2 S3A 93.0(2) . . . . ?
O1 Cd1 Cd2 S3A -119.6(2) . . . . ?
N2 Cd1 Cd2 S3A 171.2(2) . . . . ?
N1 Cd1 Cd2 S3A -96.4(3) . . . . ?
S1 Cd1 Cd2 S3A 49.23(16) . . . . ?
S2 Cd1 Cd2 S3A -41.41(16) . . . . ?
O2 Cd1 Cd2 S4A -150.8(3) . . . . ?
O1 Cd1 Cd2 S4A -3.3(3) . . . . ?
N2 Cd1 Cd2 S4A -72.6(3) . . . . ?
N1 Cd1 Cd2 S4A 19.8(4) . . . . ?
S1 Cd1 Cd2 S4A 165.5(3) . . . . ?
S2 Cd1 Cd2 S4A 74.8(3) . . . . ?
O2 Cd1 Cd2 S4 164.5(2) . . . . ?
O1 Cd1 Cd2 S4 -48.1(2) . . . . ?
N2 Cd1 Cd2 S4 -117.36(16) . . . . ?
N1 Cd1 Cd2 S4 -24.9(3) . . . . ?
S1 Cd1 Cd2 S4 120.72(10) . . . . ?
S2 Cd1 Cd2 S4 30.07(10) . . . . ?
O2 Cd1 Cd2 S3 75.8(2) . . . . ?
O1 Cd1 Cd2 S3 -136.8(2) . . . . ?
N2 Cd1 Cd2 S3 153.91(15) . . . . ?
N1 Cd1 Cd2 S3 -113.6(3) . . . . ?
S1 Cd1 Cd2 S3 31.99(9) . . . . ?
S2 Cd1 Cd2 S3 -58.66(9) . . . . ?
O1' Cd1' Cd2' O2' -147.9(2) . . . . ?
N2' Cd1' Cd2' O2' -67.3(2) . . . . ?
N1' Cd1' Cd2' O2' 29.2(3) . . . . ?
S2' Cd1' Cd2' O2' 94.60(17) . . . . ?
S1' Cd1' Cd2' O2' -175.41(17) . . . . ?
O2' Cd1' Cd2' O1' 147.9(2) . . . . ?
N2' Cd1' Cd2' O1' 80.6(2) . . . . ?
N1' Cd1' Cd2' O1' 177.1(3) . . . . ?
S2' Cd1' Cd2' O1' -117.51(17) . . . . ?
S1' Cd1' Cd2' O1' -27.53(17) . . . . ?
O1' Cd1' Cd2' N5' -69.6(2) . . . . ?
O2' Cd1' Cd2' N5' 78.3(2) . . . . ?
N2' Cd1' Cd2' N5' 11.0(2) . . . . ?
N1' Cd1' Cd2' N5' 107.6(3) . . . . ?
S2' Cd1' Cd2' N5' 172.93(15) . . . . ?
S1' Cd1' Cd2' N5' -97.08(16) . . . . ?
O1' Cd1' Cd2' N4' 15.7(3) . . . . ?
O2' Cd1' Cd2' N4' 163.6(3) . . . . ?
N2' Cd1' Cd2' N4' 96.3(3) . . . . ?
N1' Cd1' Cd2' N4' -167.2(4) . . . . ?
S2' Cd1' Cd2' N4' -101.8(3) . . . . ?
S1' Cd1' Cd2' N4' -11.8(3) . . . . ?
O1' Cd1' Cd2' S3' 169.16(18) . . . . ?
O2' Cd1' Cd2' S3' -42.95(17) . . . . ?
N2' Cd1' Cd2' S3' -110.28(15) . . . . ?
N1' Cd1' Cd2' S3' -13.7(3) . . . . ?
S2' Cd1' Cd2' S3' 51.65(7) . . . . ?
S1' Cd1' Cd2' S3' 141.63(7) . . . . ?
O1' Cd1' Cd2' S4' 80.70(17) . . . . ?
O2' Cd1' Cd2' S4' -131.42(17) . . . . ?
N2' Cd1' Cd2' S4' 161.26(15) . . . . ?
N1' Cd1' Cd2' S4' -102.2(3) . . . . ?
S2' Cd1' Cd2' S4' -36.81(5) . . . . ?
S1' Cd1' Cd2' S4' 53.17(6) . . . . ?
O2 Cd1 S1 C2 165.5(3) . . . . ?
O1 Cd1 S1 C2 -142.4(5) . . . . ?
N2 Cd1 S1 C2 68.3(3) . . . . ?
N1 Cd1 S1 C2 -0.4(3) . . . . ?
S2 Cd1 S1 C2 -76.6(3) . . . . ?
Cd2 Cd1 S1 C2 -166.6(3) . . . . ?
O2 Cd1 S1 C1 61.0(3) . . . . ?
O1 Cd1 S1 C1 113.0(5) . . . . ?
N2 Cd1 S1 C1 -36.3(3) . . . . ?
N1 Cd1 S1 C1 -105.0(3) . . . . ?
S2 Cd1 S1 C1 178.8(3) . . . . ?
Cd2 Cd1 S1 C1 88.9(3) . . . . ?
O1' Cd1' S1' C1' 70.5(4) . . . . ?
O2' Cd1' S1' C1' 72.6(7) . . . . ?
N2' Cd1' S1' C1' -29.3(4) . . . . ?
N1' Cd1' S1' C1' -103.2(4) . . . . ?
S2' Cd1' S1' C1' 178.9(4) . . . . ?
Cd2' Cd1' S1' C1' 88.4(4) . . . . ?
O1' Cd1' S1' C2' 176.0(5) . . . . ?
O2' Cd1' S1' C2' 178.1(8) . . . . ?
N2' Cd1' S1' C2' 76.2(5) . . . . ?
N1' Cd1' S1' C2' 2.3(5) . . . . ?
S2' Cd1' S1' C2' -75.6(5) . . . . ?
Cd2' Cd1' S1' C2' -166.1(5) . . . . ?
O2 Cd1 S2 C4 88.6(4) . . . . ?
O1 Cd1 S2 C4 162.0(4) . . . . ?
N2 Cd1 S2 C4 -114.4(5) . . . . ?
N1 Cd1 S2 C4 -78.7(4) . . . . ?
S1 Cd1 S2 C4 -1.4(4) . . . . ?
Cd2 Cd1 S2 C4 121.7(4) . . . . ?
O2 Cd1 S2 C5 -167.8(4) . . . . ?
O1 Cd1 S2 C5 -94.4(3) . . . . ?
N2 Cd1 S2 C5 -10.8(4) . . . . ?
N1 Cd1 S2 C5 25.0(4) . . . . ?
S1 Cd1 S2 C5 102.3(3) . . . . ?
Cd2 Cd1 S2 C5 -134.6(3) . . . . ?
O1' Cd1' S2' C4' -88.0(3) . . . . ?
O2' Cd1' S2' C4' -9.2(3) . . . . ?
N2' Cd1' S2' C4' 92.7(4) . . . . ?
N1' Cd1' S2' C4' 104.6(3) . . . . ?
S1' Cd1' S2' C4' -178.7(3) . . . . ?
Cd2' Cd1' S2' C4' -49.6(3) . . . . ?
O1' Cd1' S2' C5' 166.7(3) . . . . ?
O2' Cd1' S2' C5' -114.5(3) . . . . ?
N2' Cd1' S2' C5' -12.6(4) . . . . ?
N1' Cd1' S2' C5' -0.7(3) . . . . ?
S1' Cd1' S2' C5' 76.1(3) . . . . ?
Cd2' Cd1' S2' C5' -154.9(3) . . . . ?
O1 Cd2 S3 C21 103.1(6) . . . . ?
O2 Cd2 S3 C21 174.5(6) . . . . ?
N5 Cd2 S3 C21 -120.7(7) . . . . ?
N4 Cd2 S3 C21 -77.6(6) . . . . ?
S3A Cd2 S3 C21 -2.3(7) . . . . ?
S4A Cd2 S3 C21 -8.7(7) . . . . ?
S4 Cd2 S3 C21 1.1(6) . . . . ?
Cd1 Cd2 S3 C21 132.6(6) . . . . ?
O1 Cd2 S3 C22 -156.4(4) . . . . ?
O2 Cd2 S3 C22 -84.9(4) . . . . ?
N5 Cd2 S3 C22 -20.2(5) . . . . ?
N4 Cd2 S3 C22 22.9(4) . . . . ?
S3A Cd2 S3 C22 98.2(5) . . . . ?
S4A Cd2 S3 C22 91.9(4) . . . . ?
S4 Cd2 S3 C22 101.6(4) . . . . ?
Cd1 Cd2 S3 C22 -126.9(4) . . . . ?
O1 Cd2 S3A C22A 175.6(9) . . . . ?
O2 Cd2 S3A C22A -102.0(9) . . . . ?
N5 Cd2 S3A C22A -1.3(10) . . . . ?
N4 Cd2 S3A C22A 0.2(9) . . . . ?
S4A Cd2 S3A C22A 75.8(9) . . . . ?
S4 Cd2 S3A C22A 84.7(9) . . . . ?
S3 Cd2 S3A C22A -98.9(10) . . . . ?
Cd1 Cd2 S3A C22A -144.1(9) . . . . ?
O1 Cd2 S3A C21A -79.4(11) . . . . ?
O2 Cd2 S3A C21A 3.1(10) . . . . ?
N5 Cd2 S3A C21A 103.8(11) . . . . ?
N4 Cd2 S3A C21A 105.3(10) . . . . ?
S4A Cd2 S3A C21A -179.1(10) . . . . ?
S4 Cd2 S3A C21A -170.2(10) . . . . ?
S3 Cd2 S3A C21A 6.2(11) . . . . ?
Cd1 Cd2 S3A C21A -39.0(10) . . . . ?
O2' Cd2' S3' C18' 61.4(3) . . . . ?
O1' Cd2' S3' C18' 129.0(7) . . . . ?
N5' Cd2' S3' C18' -36.0(3) . . . . ?
N4' Cd2' S3' C18' -105.2(3) . . . . ?
S4' Cd2' S3' C18' 176.5(3) . . . . ?
Cd1' Cd2' S3' C18' 88.7(3) . . . . ?
O2' Cd2' S3' C19' 165.6(3) . . . . ?
O1' Cd2' S3' C19' -126.8(7) . . . . ?
N5' Cd2' S3' C19' 68.2(3) . . . . ?
N4' Cd2' S3' C19' -1.0(3) . . . . ?
S4' Cd2' S3' C19' -79.3(3) . . . . ?
Cd1' Cd2' S3' C19' -167.1(3) . . . . ?
O1 Cd2 S4 C19 169.0(4) . . . . ?
O2 Cd2 S4 C19 -107.7(7) . . . . ?
N5 Cd2 S4 C19 70.3(4) . . . . ?
N4 Cd2 S4 C19 0.5(4) . . . . ?
S3A Cd2 S4 C19 -76.5(4) . . . . ?
S4A Cd2 S4 C19 87.0(5) . . . . ?
S3 Cd2 S4 C19 -78.0(3) . . . . ?
Cd1 Cd2 S4 C19 -160.8(3) . . . . ?
O1 Cd2 S4 C18 66.9(4) . . . . ?
O2 Cd2 S4 C18 150.3(7) . . . . ?
N5 Cd2 S4 C18 -31.8(4) . . . . ?
N4 Cd2 S4 C18 -101.5(4) . . . . ?
S3A Cd2 S4 C18 -178.5(4) . . . . ?
S4A Cd2 S4 C18 -15.0(5) . . . . ?
S3 Cd2 S4 C18 180.0(4) . . . . ?
Cd1 Cd2 S4 C18 97.2(4) . . . . ?
O1 Cd2 S4A C18A -104.8(14) . . . . ?
O2 Cd2 S4A C18A -173.6(14) . . . . ?
N5 Cd2 S4A C18A 160.1(14) . . . . ?
N4 Cd2 S4A C18A 84.4(14) . . . . ?
S3A Cd2 S4A C18A 12.8(14) . . . . ?
S4 Cd2 S4A C18A -3.0(14) . . . . ?
S3 Cd2 S4A C18A 15.5(14) . . . . ?
Cd1 Cd2 S4A C18A -102.5(14) . . . . ?
O1 Cd2 S4A C19A 149.9(11) . . . . ?
O2 Cd2 S4A C19A 81.0(12) . . . . ?
N5 Cd2 S4A C19A 54.7(11) . . . . ?
N4 Cd2 S4A C19A -21.0(11) . . . . ?
S3A Cd2 S4A C19A -92.6(11) . . . . ?
S4 Cd2 S4A C19A -108.4(11) . . . . ?
S3 Cd2 S4A C19A -89.9(11) . . . . ?
Cd1 Cd2 S4A C19A 152.1(10) . . . . ?
O2' Cd2' S4' C21' 101.4(4) . . . . ?
O1' Cd2' S4' C21' 175.9(3) . . . . ?
N5' Cd2' S4' C21' -103.1(4) . . . . ?
N4' Cd2' S4' C21' -74.2(4) . . . . ?
S3' Cd2' S4' C21' 4.0(3) . . . . ?
Cd1' Cd2' S4' C21' 135.0(3) . . . . ?
O2' Cd2' S4' C22' -157.0(3) . . . . ?
O1' Cd2' S4' C22' -82.5(3) . . . . ?
N5' Cd2' S4' C22' -1.4(4) . . . . ?
N4' Cd2' S4' C22' 27.4(3) . . . . ?
S3' Cd2' S4' C22' 105.7(3) . . . . ?
Cd1' Cd2' S4' C22' -123.3(3) . . . . ?
O2 Cd2 O1 Cd1 -21.29(17) . . . . ?
N5 Cd2 O1 Cd1 -108.5(2) . . . . ?
N4 Cd2 O1 Cd1 -130.0(9) . . . . ?
S3A Cd2 O1 Cd1 73.2(3) . . . . ?
S4A Cd2 O1 Cd1 177.7(2) . . . . ?
S4 Cd2 O1 Cd1 145.75(14) . . . . ?
S3 Cd2 O1 Cd1 46.8(2) . . . . ?
O2 Cd1 O1 Cd2 21.73(17) . . . . ?
N2 Cd1 O1 Cd2 118.52(18) . . . . ?
N1 Cd1 O1 Cd2 -169.55(16) . . . . ?
S1 Cd1 O1 Cd2 -31.6(5) . . . . ?
S2 Cd1 O1 Cd2 -98.72(15) . . . . ?
O2' Cd1' O1' Cd2' -20.64(15) . . . . ?
N2' Cd1' O1' Cd2' -111.19(18) . . . . ?
N1' Cd1' O1' Cd2' -174.3(6) . . . . ?
S2' Cd1' O1' Cd2' 69.15(16) . . . . ?
S1' Cd1' O1' Cd2' 158.96(13) . . . . ?
O2' Cd2' O1' Cd1' 21.27(16) . . . . ?
N5' Cd2' O1' Cd1' 117.25(18) . . . . ?
N4' Cd2' O1' Cd1' -171.35(18) . . . . ?
S3' Cd2' O1' Cd1' -48.0(7) . . . . ?
S4' Cd2' O1' Cd1' -95.96(13) . . . . ?
O1 Cd1 O2 Cd2 -20.97(17) . . . . ?
N2 Cd1 O2 Cd2 -112.24(19) . . . . ?
N1 Cd1 O2 Cd2 -167.9(5) . . . . ?
S1 Cd1 O2 Cd2 144.59(14) . . . . ?
S2 Cd1 O2 Cd2 53.9(2) . . . . ?
O1 Cd2 O2 Cd1 21.46(17) . . . . ?
N5 Cd2 O2 Cd1 117.85(19) . . . . ?
N4 Cd2 O2 Cd1 -169.68(18) . . . . ?
S3A Cd2 O2 Cd1 -93.70(19) . . . . ?
S4A Cd2 O2 Cd1 92.6(6) . . . . ?
S4 Cd2 O2 Cd1 -64.1(6) . . . . ?
S3 Cd2 O2 Cd1 -95.01(16) . . . . ?
O1' Cd2' O2' Cd1' -20.83(15) . . . . ?
N5' Cd2' O2' Cd1' -110.89(19) . . . . ?
N4' Cd2' O2' Cd1' -142.2(8) . . . . ?
S3' Cd2' O2' Cd1' 148.81(12) . . . . ?
S4' Cd2' O2' Cd1' 55.78(17) . . . . ?
O1' Cd1' O2' Cd2' 21.16(15) . . . . ?
N2' Cd1' O2' Cd2' 120.66(17) . . . . ?
N1' Cd1' O2' Cd2' -165.51(15) . . . . ?
S2' Cd1' O2' Cd2' -86.90(13) . . . . ?
S1' Cd1' O2' Cd2' 19.0(7) . . . . ?
O9 Cl2 O7 O9A 52.0(15) . . . . ?
O10A Cl2 O7 O9A 103.3(19) . . . . ?
O10 Cl2 O7 O9A 175.1(13) . . . . ?
O8 Cl2 O7 O9A -79.7(13) . . . . ?
O9 Cl2 O9A O7 -129.6(12) . . . . ?
O10A Cl2 O9A O7 -115.7(17) . . . . ?
O10 Cl2 O9A O7 -88(18) . . . . ?
O8 Cl2 O9A O7 116.7(9) . . . . ?
O2 Cd1 N1 C6 -146.7(6) . . . . ?
O1 Cd1 N1 C6 70.1(6) . . . . ?
N2 Cd1 N1 C6 154.3(6) . . . . ?
S1 Cd1 N1 C6 -97.7(6) . . . . ?
S2 Cd1 N1 C6 -3.9(5) . . . . ?
Cd2 Cd1 N1 C6 53.4(7) . . . . ?
O2 Cd1 N1 C7 94.4(8) . . . . ?
O1 Cd1 N1 C7 -48.9(5) . . . . ?
N2 Cd1 N1 C7 35.3(5) . . . . ?
S1 Cd1 N1 C7 143.4(5) . . . . ?
S2 Cd1 N1 C7 -122.8(5) . . . . ?
Cd2 Cd1 N1 C7 -65.5(6) . . . . ?
O2 Cd1 N1 C3 -22.3(8) . . . . ?
O1 Cd1 N1 C3 -165.6(4) . . . . ?
N2 Cd1 N1 C3 -81.3(4) . . . . ?
S1 Cd1 N1 C3 26.7(4) . . . . ?
S2 Cd1 N1 C3 120.5(4) . . . . ?
Cd2 Cd1 N1 C3 177.8(3) . . . . ?
O1' Cd1' N1' C3' -17.8(9) . . . . ?
O2' Cd1' N1' C3' -169.4(4) . . . . ?
N2' Cd1' N1' C3' -83.8(4) . . . . ?
S2' Cd1' N1' C3' 102.1(4) . . . . ?
S1' Cd1' N1' C3' 9.7(4) . . . . ?
Cd2' Cd1' N1' C3' 170.3(3) . . . . ?
O1' Cd1' N1' C6' -145.7(7) . . . . ?
O2' Cd1' N1' C6' 62.7(5) . . . . ?
N2' Cd1' N1' C6' 148.3(5) . . . . ?
S2' Cd1' N1' C6' -25.8(4) . . . . ?
S1' Cd1' N1' C6' -118.2(4) . . . . ?
Cd2' Cd1' N1' C6' 42.4(6) . . . . ?
O1' Cd1' N1' C7' 99.2(8) . . . . ?
O2' Cd1' N1' C7' -52.4(4) . . . . ?
N2' Cd1' N1' C7' 33.2(4) . . . . ?
S2' Cd1' N1' C7' -140.9(4) . . . . ?
S1' Cd1' N1' C7' 126.7(4) . . . . ?
Cd2' Cd1' N1' C7' -72.7(5) . . . . ?
O2 Cd1 N2 C12 -2.7(6) . . . . ?
O1 Cd1 N2 C12 -82.3(6) . . . . ?
N1 Cd1 N2 C12 161.2(6) . . . . ?
S1 Cd1 N2 C12 88.6(6) . . . . ?
S2 Cd1 N2 C12 -162.3(5) . . . . ?
Cd2 Cd1 N2 C12 -44.5(6) . . . . ?
O2 Cd1 N2 C8 178.4(5) . . . . ?
O1 Cd1 N2 C8 98.8(5) . . . . ?
N1 Cd1 N2 C8 -17.8(5) . . . . ?
S1 Cd1 N2 C8 -90.4(5) . . . . ?
S2 Cd1 N2 C8 18.8(6) . . . . ?
Cd2 Cd1 N2 C8 136.5(5) . . . . ?
O1' Cd1' N2' C12' -5.6(5) . . . . ?
O2' Cd1' N2' C12' -84.2(5) . . . . ?
N1' Cd1' N2' C12' 161.5(6) . . . . ?
S2' Cd1' N2' C12' 173.7(4) . . . . ?
S1' Cd1' N2' C12' 85.0(5) . . . . ?
Cd2' Cd1' N2' C12' -47.4(5) . . . . ?
O1' Cd1' N2' C8' 179.6(5) . . . . ?
O2' Cd1' N2' C8' 101.1(5) . . . . ?
N1' Cd1' N2' C8' -13.2(5) . . . . ?
S2' Cd1' N2' C8' -1.0(7) . . . . ?
S1' Cd1' N2' C8' -89.7(5) . . . . ?
Cd2' Cd1' N2' C8' 137.9(4) . . . . ?
O1 Cd2 N4 C23 176.2(8) . . . . ?
O2 Cd2 N4 C23 69.8(5) . . . . ?
N5 Cd2 N4 C23 153.8(5) . . . . ?
S3A Cd2 N4 C23 -25.4(5) . . . . ?
S4A Cd2 N4 C23 -130.4(5) . . . . ?
S4 Cd2 N4 C23 -97.6(5) . . . . ?
S3 Cd2 N4 C23 -0.8(5) . . . . ?
Cd1 Cd2 N4 C23 58.0(5) . . . . ?
O1 Cd2 N4 C24 58.1(11) . . . . ?
O2 Cd2 N4 C24 -48.3(5) . . . . ?
N5 Cd2 N4 C24 35.7(4) . . . . ?
S3A Cd2 N4 C24 -143.5(5) . . . . ?
S4A Cd2 N4 C24 111.5(5) . . . . ?
S4 Cd2 N4 C24 144.3(4) . . . . ?
S3 Cd2 N4 C24 -118.9(4) . . . . ?
Cd1 Cd2 N4 C24 -60.1(5) . . . . ?
O1 Cd2 N4 C20 -60.3(11) . . . . ?
O2 Cd2 N4 C20 -166.6(4) . . . . ?
N5 Cd2 N4 C20 -82.7(4) . . . . ?
S3A Cd2 N4 C20 98.2(5) . . . . ?
S4A Cd2 N4 C20 -6.8(4) . . . . ?
S4 Cd2 N4 C20 25.9(4) . . . . ?
S3 Cd2 N4 C20 122.7(4) . . . . ?
Cd1 Cd2 N4 C20 -178.4(3) . . . . ?
O2' Cd2' N4' C20' -42.6(11) . . . . ?
O1' Cd2' N4' C20' -160.9(5) . . . . ?
N5' Cd2' N4' C20' -75.5(5) . . . . ?
S3' Cd2' N4' C20' 28.5(5) . . . . ?
S4' Cd2' N4' C20' 120.8(5) . . . . ?
Cd1' Cd2' N4' C20' -171.6(4) . . . . ?
O2' Cd2' N4' C24' 72.2(10) . . . . ?
O1' Cd2' N4' C24' -46.0(5) . . . . ?
N5' Cd2' N4' C24' 39.3(5) . . . . ?
S3' Cd2' N4' C24' 143.3(5) . . . . ?
S4' Cd2' N4' C24' -124.4(5) . . . . ?
Cd1' Cd2' N4' C24' -56.8(6) . . . . ?
O2' Cd2' N4' C23' -169.4(7) . . . . ?
O1' Cd2' N4' C23' 72.4(6) . . . . ?
N5' Cd2' N4' C23' 157.7(6) . . . . ?
S3' Cd2' N4' C23' -98.3(5) . . . . ?
S4' Cd2' N4' C23' -6.0(5) . . . . ?
Cd1' Cd2' N4' C23' 61.6(6) . . . . ?
O1 Cd2 N5 C29 -15.6(7) . . . . ?
O2 Cd2 N5 C29 -94.9(7) . . . . ?
N4 Cd2 N5 C29 160.0(7) . . . . ?
S3A Cd2 N5 C29 161.5(6) . . . . ?
S4A Cd2 N5 C29 76.4(7) . . . . ?
S4 Cd2 N5 C29 85.6(7) . . . . ?
S3 Cd2 N5 C29 -155.4(6) . . . . ?
Cd1 Cd2 N5 C29 -57.1(7) . . . . ?
O1 Cd2 N5 C25 166.3(5) . . . . ?
O2 Cd2 N5 C25 87.1(5) . . . . ?
N4 Cd2 N5 C25 -18.0(5) . . . . ?
S3A Cd2 N5 C25 -16.5(8) . . . . ?
S4A Cd2 N5 C25 -101.7(5) . . . . ?
S4 Cd2 N5 C25 -92.5(5) . . . . ?
S3 Cd2 N5 C25 26.6(6) . . . . ?
Cd1 Cd2 N5 C25 124.9(5) . . . . ?
O2' Cd2' N5' C29' -21.0(6) . . . . ?
O1' Cd2' N5' C29' -100.3(6) . . . . ?
N4' Cd2' N5' C29' 151.4(6) . . . . ?
S3' Cd2' N5' C29' 76.8(6) . . . . ?
S4' Cd2' N5' C29' -178.8(5) . . . . ?
Cd1' Cd2' N5' C29' -62.3(6) . . . . ?
O2' Cd2' N5' C25' 166.2(5) . . . . ?
O1' Cd2' N5' C25' 86.9(5) . . . . ?
N4' Cd2' N5' C25' -21.4(5) . . . . ?
S3' Cd2' N5' C25' -95.9(5) . . . . ?
S4' Cd2' N5' C25' 8.4(7) . . . . ?
Cd1' Cd2' N5' C25' 124.9(5) . . . . ?
C1 S1 C2 C3 72.7(8) . . . . ?
Cd1 S1 C2 C3 -28.0(7) . . . . ?
C1' S1' C2' C3' 92.9(11) . . . . ?
Cd1' S1' C2' C3' -16.9(12) . . . . ?
S1 C2 C3 N1 59.4(9) . . . . ?
C6 N1 C3 C2 71.7(8) . . . . ?
C7 N1 C3 C2 -166.2(6) . . . . ?
Cd1 N1 C3 C2 -55.7(7) . . . . ?
S1' C2' C3' N1' 30.9(16) . . . . ?
C6' N1' C3' C2' 100.9(10) . . . . ?
C7' N1' C3' C2' -136.8(10) . . . . ?
Cd1' N1' C3' C2' -25.3(11) . . . . ?
C4' S2' C5' C6' -83.3(6) . . . . ?
Cd1' S2' C5' C6' 27.6(6) . . . . ?
C4 S2 C5 C6 62.7(8) . . . . ?
Cd1 S2 C5 C6 -53.1(7) . . . . ?
S2 C5 C6 N1 61.4(10) . . . . ?
C7 N1 C6 C5 86.1(9) . . . . ?
C3 N1 C6 C5 -151.3(7) . . . . ?
Cd1 N1 C6 C5 -28.1(10) . . . . ?
C3' N1' C6' C5' -74.3(7) . . . . ?
C7' N1' C6' C5' 163.3(6) . . . . ?
Cd1' N1' C6' C5' 54.3(7) . . . . ?
S2' C5' C6' N1' -57.8(9) . . . . ?
C6 N1 C7 C8 -174.9(7) . . . . ?
C3 N1 C7 C8 62.7(8) . . . . ?
Cd1 N1 C7 C8 -52.0(7) . . . . ?
C3' N1' C7' C8' 68.3(7) . . . . ?
C6' N1' C7' C8' -167.3(5) . . . . ?
Cd1' N1' C7' C8' -52.1(6) . . . . ?
C12 N2 C8 C9 -1.3(11) . . . . ?
Cd1 N2 C8 C9 177.7(6) . . . . ?
C12 N2 C8 C7 176.3(7) . . . . ?
Cd1 N2 C8 C7 -4.6(8) . . . . ?
N1 C7 C8 N2 41.5(10) . . . . ?
N1 C7 C8 C9 -140.8(8) . . . . ?
C12' N2' C8' C9' -2.7(10) . . . . ?
Cd1' N2' C8' C9' 172.3(6) . . . . ?
C12' N2' C8' C7' 173.4(6) . . . . ?
Cd1' N2' C8' C7' -11.6(7) . . . . ?
N1' C7' C8' N2' 47.1(8) . . . . ?
N1' C7' C8' C9' -136.8(7) . . . . ?
N2 C8 C9 C10 0.8(12) . . . . ?
C7 C8 C9 C10 -176.7(8) . . . . ?
N2' C8' C9' C10' 0.4(12) . . . . ?
C7' C8' C9' C10' -175.6(7) . . . . ?
C8 C9 C10 C11 -0.2(13) . . . . ?
C8' C9' C10' C11' 0.8(13) . . . . ?
C9 C10 C11 C12 0.1(13) . . . . ?
C9' C10' C11' C12' 0.2(14) . . . . ?
C13 N3 C12 N2 173.6(6) . . . . ?
C13 N3 C12 C11 -7.9(11) . . . . ?
C8 N2 C12 N3 179.7(6) . . . . ?
Cd1 N2 C12 N3 0.8(9) . . . . ?
C8 N2 C12 C11 1.2(10) . . . . ?
Cd1 N2 C12 C11 -177.7(5) . . . . ?
C10 C11 C12 N3 -179.1(8) . . . . ?
C10 C11 C12 N2 -0.7(11) . . . . ?
C13' N3' C12' N2' 166.4(6) . . . . ?
C13' N3' C12' C11' -15.9(12) . . . . ?
C8' N2' C12' N3' -178.5(7) . . . . ?
Cd1' N2' C12' N3' 7.2(9) . . . . ?
C8' N2' C12' C11' 3.7(10) . . . . ?
Cd1' N2' C12' C11' -170.6(5) . . . . ?
C10' C11' C12' N3' 179.9(8) . . . . ?
C10' C11' C12' N2' -2.5(12) . . . . ?
C12 N3 C13 C14 110.1(7) . . . . ?
C12' N3' C13' C14' 116.1(9) . . . . ?
N3 C13 C14 C15 -58.8(8) . . . . ?
N3 C13 C14 C16 -178.2(5) . . . . ?
N3 C13 C14 C17 62.0(8) . . . . ?
N3' C13' C14' C17' 59.2(10) . . . . ?
N3' C13' C14' C15' -63.8(9) . . . . ?
N3' C13' C14' C16' 177.9(7) . . . . ?
C18 S4 C19 C20 75.6(9) . . . . ?
Cd2 S4 C19 C20 -26.7(7) . . . . ?
C18A S4A C19A C20 -60(3) . . . . ?
Cd2 S4A C19A C20 47.4(19) . . . . ?
C18' S3' C19' C20' 77.6(8) . . . . ?
Cd2' S3' C19' C20' -26.9(7) . . . . ?
C23 N4 C20 C19A 167.8(14) . . . . ?
C24 N4 C20 C19A -69.4(15) . . . . ?
Cd2 N4 C20 C19A 42.4(15) . . . . ?
C23 N4 C20 C19 73.4(7) . . . . ?
C24 N4 C20 C19 -163.9(6) . . . . ?
Cd2 N4 C20 C19 -52.1(7) . . . . ?
S4A C19A C20 N4 -67(2) . . . . ?
S4A C19A C20 C19 46.4(17) . . . . ?
S4 C19 C20 N4 55.7(9) . . . . ?
S4 C19 C20 C19A -60.3(15) . . . . ?
C24' N4' C20' C19' -165.0(6) . . . . ?
C23' N4' C20' C19' 71.2(7) . . . . ?
Cd2' N4' C20' C19' -56.3(7) . . . . ?
S3' C19' C20' N4' 58.4(9) . . . . ?
C21 S3 C22 C23 74.8(9) . . . . ?
Cd2 S3 C22 C23 -50.3(7) . . . . ?
C21A S3A C22A C23 -86(2) . . . . ?
Cd2 S3A C22A C23 27.4(19) . . . . ?
C21' S4' C22' C23' 64.7(6) . . . . ?
Cd2' S4' C22' C23' -53.8(5) . . . . ?
S3A C22A C23 N4 -55(2) . . . . ?
S3A C22A C23 C22 57.7(15) . . . . ?
C24 N4 C23 C22A 165.6(12) . . . . ?
C20 N4 C23 C22A -70.9(13) . . . . ?
Cd2 N4 C23 C22A 52.9(13) . . . . ?
C24 N4 C23 C22 82.6(8) . . . . ?
C20 N4 C23 C22 -153.9(7) . . . . ?
Cd2 N4 C23 C22 -30.1(9) . . . . ?
S3 C22 C23 C22A -44.4(12) . . . . ?
S3 C22 C23 N4 64.0(10) . . . . ?
C20' N4' C23' C22' -150.1(7) . . . . ?
C24' N4' C23' C22' 87.0(8) . . . . ?
Cd2' N4' C23' C22' -25.1(9) . . . . ?
S4' C22' C23' N4' 61.6(8) . . . . ?
C23 N4 C24 C25 -172.5(6) . . . . ?
C20 N4 C24 C25 65.1(7) . . . . ?
Cd2 N4 C24 C25 -52.3(6) . . . . ?
C20' N4' C24' C25' 58.3(8) . . . . ?
C23' N4' C24' C25' -177.0(6) . . . . ?
Cd2' N4' C24' C25' -56.6(7) . . . . ?
C29 N5 C25 C26 -0.1(12) . . . . ?
Cd2 N5 C25 C26 178.2(6) . . . . ?
C29 N5 C25 C24 177.0(7) . . . . ?
Cd2 N5 C25 C24 -4.7(8) . . . . ?
N4 C24 C25 N5 41.8(9) . . . . ?
N4 C24 C25 C26 -141.0(7) . . . . ?
C29' N5' C25' C26' -0.1(13) . . . . ?
Cd2' N5' C25' C26' 173.3(7) . . . . ?
C29' N5' C25' C24' -176.3(7) . . . . ?
Cd2' N5' C25' C24' -2.9(9) . . . . ?
N4' C24' C25' N5' 43.3(10) . . . . ?
N4' C24' C25' C26' -133.0(8) . . . . ?
N5 C25 C26 C27 -0.6(12) . . . . ?
C24 C25 C26 C27 -177.6(8) . . . . ?
N5' C25' C26' C27' -1.2(15) . . . . ?
C24' C25' C26' C27' 174.8(9) . . . . ?
C25 C26 C27 C28 0.6(14) . . . . ?
C25' C26' C27' C28' 0.3(16) . . . . ?
C26 C27 C28 C29 0.2(14) . . . . ?
C26' C27' C28' C29' 1.8(15) . . . . ?
C30 N6 C29 N5 -177.0(8) . . . . ?
C30 N6 C29 C28 0.9(13) . . . . ?
C25 N5 C29 N6 178.9(7) . . . . ?
Cd2 N5 C29 N6 1.0(11) . . . . ?
C25 N5 C29 C28 0.9(12) . . . . ?
Cd2 N5 C29 C28 -177.1(6) . . . . ?
C27 C28 C29 N6 -178.8(8) . . . . ?
C27 C28 C29 N5 -0.9(13) . . . . ?
C25' N5' C29' N6' -179.8(7) . . . . ?
Cd2' N5' C29' N6' 7.9(10) . . . . ?
C25' N5' C29' C28' 2.2(11) . . . . ?
Cd2' N5' C29' C28' -170.1(6) . . . . ?
C30' N6' C29' N5' -156.0(6) . . . . ?
C30' N6' C29' C28' 21.9(12) . . . . ?
C27' C28' C29' N5' -3.1(13) . . . . ?
C27' C28' C29' N6' 179.1(8) . . . . ?
C29 N6 C30 C31 162.3(8) . . . . ?
C29' N6' C30' C31' -112.0(8) . . . . ?
N6 C30 C31 C32 -52.7(13) . . . . ?
N6 C30 C31 C34 66.0(11) . . . . ?
N6 C30 C31 C33 -177.3(9) . . . . ?
N6' C30' C31' C34' -62.2(8) . . . . ?
N6' C30' C31' C32' 59.4(8) . . . . ?
N6' C30' C31' C33' 178.6(6) . . . . ?

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
O1 H1O O3 0.72(7) 2.44(7) 3.127(8) 159(7) 4_565
O2 H2O O7 0.75(6) 2.83(6) 3.505(12) 150(6) 1_655
O1' H1O' O3' 0.78(5) 2.47(6) 3.230(9) 164(5) 3_656
O2' H2O' O7' 0.75(5) 2.53(6) 3.263(9) 163(6) .
N3 H3 O2 0.88 2.01 2.876(6) 169.1 .
N3' H3' O1' 0.88 2.06 2.923(6) 168.1 .
N6 H6 O1 0.88 2.09 2.946(8) 164.3 .
N6' H6' O2' 0.88 2.07 2.897(7) 156.4 .

#===END


data_shelxl_2
_database_code_CSD                  164434

_audit_creation_date            2000-10-23T09:47:28-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_formula_sum                   'C37 H65 Cd2 Cl2 N7 O11 S4'
_chemical_formula_weight                1207.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                          9.1633(2)
_cell_length_b                          15.1298(6)
_cell_length_c                          18.9463(8)
_cell_angle_alpha                       99.5466(16)
_cell_angle_beta                        93.106(2)
_cell_angle_gamma                       93.443(2)
_cell_volume                            2580.15(16)
_cell_formula_units_Z                   2
_cell_measurement_temperature           200.0(10)
_cell_measurement_reflns_used           23285
_cell_measurement_theta_min             1.02
_cell_measurement_theta_max             26.02

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              'thin plate'
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.21
_exptl_crystal_size_mid                 0.16
_exptl_crystal_size_min                 0.02
_exptl_crystal_density_diffrn           1.555
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1236
_exptl_special_details
;
The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
algorithm (Fox & Holmes, 1966) which effectively corrects for
absorption effects. High redundancy data were used in the scaling
program hence the 'multi-scan' code word was used. No transmission
coefficients are available from the program (only scale factors for each
frame). The scale factors in the experimental table are calculated
from the 'size' command in the SHELXL-97 input file.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.148
_exptl_absorpt_correction_type          Multi-scan
_exptl_absorpt_process_details          'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min         0.7946
_exptl_absorpt_correction_T_max         0.9774

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             200.0(10)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device_type         'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method              'Phi plus Omega scan'
_diffrn_standards_decay_%               <2.0
_diffrn_reflns_number                   14352
_diffrn_reflns_av_R_equivalents         0.0367
_diffrn_reflns_av_unetI/netI            0.0842
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -16
_diffrn_reflns_limit_k_max              18
_diffrn_reflns_limit_l_min              -19
_diffrn_reflns_limit_l_max              23
_diffrn_reflns_theta_min                3.02
_diffrn_reflns_theta_max                26.17
_diffrn_reflns_theta_full               26.17
_diffrn_measured_fraction_theta_full
0.958
_diffrn_measured_fraction_theta_max
0.958
_reflns_number_total                    9915
_reflns_number_gt                       6781
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Nonius COLLECT'
_computing_cell_refinement              DENZO-SMN
_computing_data_reduction               DENZO-SMN
_computing_structure_solution           SIR97
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'WinGx, Ortep3'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+3.5282P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                9915
_refine_ls_number_parameters            619
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0897
_refine_ls_R_factor_gt                  0.0501
_refine_ls_wR_factor_ref                0.108
_refine_ls_wR_factor_gt                 0.0938
_refine_ls_goodness_of_fit_ref          1.013
_refine_ls_restrained_S_all             1.013
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.78
_refine_diff_density_min                -0.725
_refine_diff_density_rms                0.1

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0400(2) 0.0265(2) 0.0366(3) 0.00896(17) 0.00277(17) 0.00240(15)
Cd2 0.0340(2) 0.0286(2) 0.0319(2) 0.00709(17) 0.00579(16) 0.00311(14)
Cl1 0.0383(7) 0.0402(8) 0.0429(9) 0.0029(6) 0.0007(6) 0.0093(5)
Cl2 0.0517(8) 0.0434(9) 0.0658(11) 0.0087(8) 0.0062(7) 0.0073(6)
S1 0.0566(9) 0.0538(10) 0.0880(14) 0.0219(9) 0.0293(9) 0.0130(7)
S2 0.0478(11) 0.0407(10) 0.0407(12) 0.0075(8) -0.0020(8) 0.0065(7)
S3 0.0673(10) 0.0498(10) 0.0690(12) -0.0101(8) 0.0315(9) -0.0175(8)
S4 0.0430(8) 0.0579(10) 0.0472(10) 0.0129(8) -0.0076(7) 0.0055(6)
O1 0.063(2) 0.044(2) 0.034(2) 0.0033(19) 0.0093(19) -0.0042(18)
O2 0.065(2) 0.034(2) 0.032(2) 0.0142(17) 0.0009(18) -0.0028(17)
O3 0.063(2) 0.023(2) 0.068(3) 0.0181(19) 0.017(2) 0.0096(16)
O4 0.024(3) 0.056(5) 0.099(11) 0.013(5) 0.010(4) 0.010(3)
O5 0.079(9) 0.069(5) 0.046(5) 0.016(4) 0.023(4) 0.013(4)
O4' 0.056(12) 0.044(6) 0.047(8) 0.022(5) 0.004(7) 0.001(5)
O5' 0.040(6) 0.075(10) 0.044(10) 0.000(7) 0.016(6) 0.010(6)
O6 0.058(3) 0.049(3) 0.111(4) 0.039(3) -0.017(2) 0.0000(19)
O7 0.042(2) 0.056(3) 0.088(4) -0.004(2) -0.005(2) -0.0069(19)
O9 0.054(3) 0.068(3) 0.203(7) 0.026(4) 0.009(3) -0.008(2)
O11 0.102(6) 0.138(8) 0.133(9) 0.075(7) -0.031(5) 0.027(5)
O12 0.051(4) 0.030(4) 0.272(16) -0.011(6) 0.024(6) 0.008(3)
N1 0.054(3) 0.033(2) 0.040(3) 0.006(2) -0.001(2) -0.002(2)
N2 0.040(2) 0.037(3) 0.038(3) 0.014(2) 0.005(2) 0.0085(19)
N3 0.058(3) 0.044(3) 0.034(3) 0.015(3) -0.005(2) 0.004(2)
N4 0.030(2) 0.038(2) 0.030(3) 0.008(2) 0.0036(18) 0.0034(17)
N5 0.031(2) 0.031(2) 0.027(2) 0.0056(19) -0.0004(17) 0.0045(16)
N6 0.055(3) 0.029(3) 0.037(3) 0.007(2) 0.014(2) 0.014(2)
C1 0.053(4) 0.097(6) 0.093(6) 0.008(5) -0.005(4) 0.021(4)
C2 0.080(4) 0.040(3) 0.059(4) 0.003(3) 0.013(3) 0.022(3)
C3 0.080(4) 0.030(3) 0.053(4) 0.005(3) 0.016(3) 0.004(3)
C4 0.103(6) 0.075(5) 0.044(4) 0.014(4) 0.008(4) -0.001(4)
C5 0.065(4) 0.058(4) 0.068(5) 0.019(4) -0.018(3) -0.018(3)
C6 0.069(4) 0.041(4) 0.061(5) -0.001(3) -0.009(3) -0.018(3)
C7 0.050(3) 0.039(3) 0.057(4) 0.017(3) 0.002(3) -0.008(3)
C8 0.040(3) 0.037(3) 0.044(4) 0.012(3) 0.010(3) 0.003(2)
C9 0.060(4) 0.041(3) 0.058(4) 0.025(3) 0.017(3) 0.006(3)
C10 0.068(4) 0.053(4) 0.041(4) 0.025(3) 0.015(3) 0.016(3)
C11 0.059(4) 0.055(4) 0.039(4) 0.017(3) 0.005(3) 0.016(3)
C12 0.042(3) 0.042(3) 0.036(3) 0.016(3) 0.007(2) 0.010(2)
C13 0.052(3) 0.053(4) 0.040(4) 0.006(3) -0.010(3) 0.008(3)
C14 0.046(3) 0.056(4) 0.051(4) -0.001(3) -0.006(3) 0.003(3)
C15 0.047(4) 0.082(5) 0.084(6) 0.017(4) 0.005(4) 0.001(3)
C16 0.070(4) 0.046(4) 0.087(6) -0.006(4) -0.010(4) 0.016(3)
C17 0.082(5) 0.080(5) 0.083(6) 0.004(5) -0.033(4) -0.004(4)
C18 0.102(6) 0.059(5) 0.106(7) 0.036(5) 0.043(5) 0.024(4)
C19 0.050(3) 0.067(4) 0.040(4) -0.004(3) 0.014(3) 0.006(3)
C20 0.042(3) 0.040(3) 0.045(4) 0.007(3) 0.012(3) 0.004(2)
C21 0.063(4) 0.079(5) 0.051(4) -0.011(4) 0.007(3) -0.010(3)
C22 0.031(3) 0.066(4) 0.051(4) 0.002(3) -0.003(3) -0.003(3)
C23 0.041(3) 0.039(3) 0.044(4) 0.009(3) 0.008(3) -0.006(2)
C24 0.045(3) 0.056(4) 0.027(3) 0.019(3) 0.007(2) 0.008(2)
C25 0.032(3) 0.041(3) 0.027(3) 0.012(2) 0.000(2) 0.003(2)
C26 0.050(3) 0.047(3) 0.034(3) 0.023(3) 0.004(2) 0.007(2)
C27 0.050(3) 0.042(3) 0.046(4) 0.015(3) -0.010(3) 0.009(3)
C28 0.045(3) 0.032(3) 0.032(3) 0.009(2) 0.001(2) 0.009(2)
C29 0.032(3) 0.029(3) 0.028(3) 0.002(2) -0.005(2) 0.000(2)
C30 0.047(3) 0.036(3) 0.040(3) 0.009(3) 0.012(3) 0.005(2)
C31 0.056(3) 0.046(3) 0.029(3) 0.003(3) 0.004(3) 0.019(3)
C32 0.101(5) 0.090(5) 0.043(4) 0.010(4) -0.004(4) 0.047(4)
C33 0.101(5) 0.086(5) 0.053(5) 0.007(4) 0.026(4) 0.043(4)
C34 0.084(5) 0.052(4) 0.052(4) -0.001(3) -0.013(4) -0.003(3)
C35 0.033(3) 0.035(3) 0.036(3) 0.008(3) 0.000(2) 0.004(2)
N7 0.113(5) 0.077(5) 0.062(4) 0.005(4) 0.016(4) -0.007(4)
C36 0.071(5) 0.169(9) 0.074(6) 0.085(6) -0.025(4) -0.062(5)
C37 0.069(5) 0.083(5) 0.118(7) 0.038(5) 0.022(4) 0.025(4)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

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) .


#===