# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H2L
_database_code_depnum_ccdc_archive 'CCDC 1506204'
_audit_update_record             
;
2016-09-25 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 Cl N4 O2 S'
_chemical_formula_weight         436.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   11.1799(11)
_cell_length_b                   22.336(2)
_cell_length_c                   8.8940(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.803(2)
_cell_angle_gamma                90.00
_cell_volume                     2047.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8156
_cell_measurement_theta_min      2.6464
_cell_measurement_theta_max      27.2650

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10299
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3644
_reflns_number_gt                3367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0380P)²+1.1255P] where P=(Fo²+2Fc²)/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_extinction_coef       ?
_refine_ls_number_reflns         3644
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.07517(16) 0.67308(8) 0.5655(2) 0.0245(4) Uani 1 1 d . . .
H1 H -0.0144 0.6760 0.5152 0.029 Uiso 1 1 calc R . .
C2 C -0.15617(18) 0.72095(8) 0.5592(2) 0.0310(4) Uani 1 1 d . . .
H2 H -0.1494 0.7569 0.5060 0.037 Uiso 1 1 calc R . .
C3 C -0.24715(19) 0.71680(9) 0.6300(2) 0.0354(4) Uani 1 1 d . . .
H3 H -0.3020 0.7498 0.6261 0.042 Uiso 1 1 calc R . .
C4 C -0.25669(18) 0.66412(9) 0.7060(2) 0.0342(4) Uani 1 1 d . . .
H4 H -0.3198 0.6610 0.7527 0.041 Uiso 1 1 calc R . .
C5 C -0.17605(16) 0.61560(8) 0.7156(2) 0.0254(4) Uani 1 1 d . . .
H5 H -0.1837 0.5797 0.7684 0.030 Uiso 1 1 calc R . .
C6 C -0.08342(14) 0.62063(7) 0.64621(18) 0.0188(3) Uani 1 1 d . . .
C7 C 0.12034(14) 0.57277(7) 0.64581(17) 0.0166(3) Uani 1 1 d . . .
C8 C 0.17310(14) 0.51322(7) 0.69267(17) 0.0160(3) Uani 1 1 d . . .
C9 C 0.07802(15) 0.48263(7) 0.73924(18) 0.0178(3) Uani 1 1 d . . .
C10 C 0.07782(17) 0.41948(8) 0.7962(2) 0.0243(4) Uani 1 1 d . . .
C11 C 0.29129(14) 0.49035(7) 0.69593(17) 0.0156(3) Uani 1 1 d . . .
C12 C 0.35838(14) 0.43964(7) 0.80458(18) 0.0164(3) Uani 1 1 d . . .
C13 C 0.38739(15) 0.44422(7) 0.97177(18) 0.0200(3) Uani 1 1 d . . .
H13 H 0.3614 0.4787 1.0140 0.024 Uiso 1 1 calc R . .
C14 C 0.45409(16) 0.39843(8) 1.0763(2) 0.0239(4) Uani 1 1 d . . .
H14 H 0.4760 0.4017 1.1904 0.029 Uiso 1 1 calc R . .
C15 C 0.48815(15) 0.34801(7) 1.0118(2) 0.0248(4) Uani 1 1 d . . .
C16 C 0.46023(16) 0.34242(7) 0.8459(2) 0.0246(4) Uani 1 1 d . . .
H16 H 0.4848 0.3074 0.8041 0.030 Uiso 1 1 calc R . .
C17 C 0.39583(15) 0.38883(7) 0.74238(19) 0.0202(3) Uani 1 1 d . . .
H17 H 0.3772 0.3860 0.6289 0.024 Uiso 1 1 calc R . .
C18 C 0.32622(14) 0.55420(7) 0.35601(18) 0.0157(3) Uani 1 1 d . . .
C19 C 0.27073(14) 0.60622(7) 0.24878(18) 0.0170(3) Uani 1 1 d . . .
C20 C 0.24416(15) 0.66377(7) 0.28765(19) 0.0207(3) Uani 1 1 d . . .
H20 H 0.2616 0.6774 0.3953 0.025 Uiso 1 1 calc R . .
C21 C 0.18722(17) 0.69950(8) 0.1443(2) 0.0278(4) Uani 1 1 d . . .
H21 H 0.1626 0.7401 0.1457 0.033 Uiso 1 1 calc R . .
C22 C 0.17204(18) 0.66907(8) 0.0051(2) 0.0300(4) Uani 1 1 d . . .
H22 H 0.1355 0.6861 -0.1009 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.56919(5) 0.29012(2) 1.14303(6) 0.03950(15) Uani 1 1 d . . .
H10A H 0.139(2) 0.4148(10) 0.915(3) 0.044(6) Uiso 1 1 d . . .
H10B H -0.002(2) 0.4091(9) 0.783(3) 0.036(5) Uiso 1 1 d . . .
H10C H 0.1067(19) 0.3912(9) 0.735(2) 0.032(5) Uiso 1 1 d . . .
N1 N 0.00244(12) 0.57198(6) 0.66193(15) 0.0176(3) Uani 1 1 d . . .
N2 N -0.02236(13) 0.51655(6) 0.71868(16) 0.0200(3) Uani 1 1 d . . .
N3 N 0.35698(12) 0.51125(6) 0.61013(15) 0.0178(3) Uani 1 1 d . . .
H3A H 0.4322 0.4949 0.6245 0.021 Uiso 1 1 calc R . .
N4 N 0.31181(13) 0.55771(6) 0.49918(15) 0.0189(3) Uani 1 1 d . . .
H4A H 0.2742 0.5891 0.5220 0.023 Uiso 1 1 calc R . .
O1 O 0.16875(10) 0.61864(5) 0.60843(13) 0.0204(2) Uani 1 1 d . . .
O2 O 0.37994(10) 0.51177(5) 0.31735(13) 0.0200(2) Uani 1 1 d . . .
S1 S 0.22579(4) 0.597025(19) 0.04229(5) 0.02724(13) Uani 1 1 d . . .


_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
C1 C2 1.388(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.391(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.401(2) . ?
C6 N1 1.420(2) . ?
C7 O1 1.2619(19) . ?
C7 N1 1.3801(19) . ?
C7 C8 1.449(2) . ?
C8 C11 1.406(2) . ?
C8 C9 1.452(2) . ?
C9 N2 1.307(2) . ?
C9 C10 1.499(2) . ?
C11 N3 1.3320(19) . ?
C11 C12 1.489(2) . ?
C12 C17 1.396(2) . ?
C12 C13 1.398(2) . ?
C13 C14 1.389(2) . ?
C14 C15 1.383(2) . ?
C15 C16 1.390(3) . ?
C15 Cl1 1.7424(16) . ?
C16 C17 1.388(2) . ?
C18 O2 1.2398(18) . ?
C18 N4 1.3463(19) . ?
C18 C19 1.478(2) . ?
C19 C20 1.393(2) . ?
C19 S1 1.7182(15) . ?
C20 C21 1.428(2) . ?
C21 C22 1.364(3) . ?
C22 S1 1.7046(19) . ?
N1 N2 1.4046(18) . ?
N3 N4 1.3853(17) . ?

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
C2 C1 C6 119.69(16) . . ?
C1 C2 C3 120.68(18) . . ?
C4 C3 C2 119.12(17) . . ?
C3 C4 C5 121.51(17) . . ?
C4 C5 C6 118.86(17) . . ?
C1 C6 C5 120.10(15) . . ?
C1 C6 N1 121.06(14) . . ?
C5 C6 N1 118.83(15) . . ?
O1 C7 N1 124.20(14) . . ?
O1 C7 C8 130.74(14) . . ?
N1 C7 C8 104.90(12) . . ?
C11 C8 C7 127.86(14) . . ?
C11 C8 C9 127.50(14) . . ?
C7 C8 C9 104.63(13) . . ?
N2 C9 C8 111.78(14) . . ?
N2 C9 C10 118.62(14) . . ?
C8 C9 C10 129.51(14) . . ?
N3 C11 C8 125.67(14) . . ?
N3 C11 C12 112.80(13) . . ?
C8 C11 C12 121.51(13) . . ?
C17 C12 C13 119.97(14) . . ?
C17 C12 C11 120.94(13) . . ?
C13 C12 C11 119.05(13) . . ?
C14 C13 C12 120.07(15) . . ?
C15 C14 C13 119.02(15) . . ?
C14 C15 C16 121.93(15) . . ?
C14 C15 Cl1 118.80(13) . . ?
C16 C15 Cl1 119.27(13) . . ?
C17 C16 C15 118.83(15) . . ?
C16 C17 C12 120.16(14) . . ?
O2 C18 N4 123.72(14) . . ?
O2 C18 C19 123.31(13) . . ?
N4 C18 C19 112.97(13) . . ?
C20 C19 C18 129.93(14) . . ?
C20 C19 S1 111.93(12) . . ?
C18 C19 S1 118.12(11) . . ?
C19 C20 C21 111.00(14) . . ?
C22 C21 C20 112.80(16) . . ?
C21 C22 S1 112.59(13) . . ?
C7 N1 N2 112.21(12) . . ?
C7 N1 C6 128.05(13) . . ?
N2 N1 C6 119.31(12) . . ?
C9 N2 N1 106.43(12) . . ?
C11 N3 N4 122.74(13) . . ?
C18 N4 N3 119.07(12) . . ?
C22 S1 C19 91.69(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdHLMeOH
_database_code_depnum_ccdc_archive 'CCDC 1506205'
_audit_update_record             
;
2016-09-25 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H44 Cd Cl2 N8 O7 S2'
_chemical_formula_weight         1080.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.215(2)
_cell_length_b                   9.7235(8)
_cell_length_c                   17.3731(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0690(10)
_cell_angle_gamma                90.00
_cell_volume                     4692.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7564
_cell_measurement_theta_min      2.3813
_cell_measurement_theta_max      27.5434

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11142
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4041
_reflns_number_gt                3656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0642P)²+295.7301P] where P=(Fo²+2Fc²)/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_extinction_coef       ?
_refine_ls_number_reflns         4041
_refine_ls_number_parameters     316
_refine_ls_number_restraints     543
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2289
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl -0.20276(5) 0.41607(18) 0.12257(10) 0.0329(4) Uani 1 1 d . . .
S1 S 0.18806(5) 0.78200(16) 0.29136(9) 0.0244(4) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.70624(5) 0.2500 0.00612(11) Uani 1 2 d SU . .
N1 N 0.07688(14) 0.1927(4) 0.0372(2) 0.0108(10) Uani 1 1 d . . .
O1 O 0.11676(13) 0.3231(4) 0.1406(2) 0.0162(9) Uani 1 1 d . . .
C1 C 0.12010(18) 0.0676(5) -0.0501(3) 0.0146(9) Uani 1 1 d U . .
H1A H 0.1016 0.1108 -0.0929 0.018 Uiso 1 1 calc RU . .
N2 N 0.03077(14) 0.1754(4) -0.0051(2) 0.0094(10) Uani 1 1 d . . .
O2 O 0.08179(12) 0.7440(4) 0.2590(2) 0.0125(8) Uani 1 1 d . . .
C2 C 0.15412(19) -0.0299(6) -0.0609(3) 0.0200(10) Uani 1 1 d U . .
H2A H 0.1584 -0.0521 -0.1113 0.024 Uiso 1 1 calc RU . .
N3 N 0.03234(13) 0.5416(4) 0.1757(2) 0.0056(5) Uani 1 1 d U . .
O3 O 0.00588(11) 0.8853(3) 0.33869(17) 0.0085(4) Uani 1 1 d DU . .
H3WA H 0.0161(13) 0.872(4) 0.3877(5) 0.024(4) Uiso 1 1 d DU . .
C3 C 0.18167(19) -0.0943(6) 0.0022(3) 0.0195(10) Uani 1 1 d U . .
H3A H 0.2041 -0.1605 -0.0058 0.023 Uiso 1 1 calc RU . .
N4 N 0.08203(14) 0.5560(4) 0.1801(2) 0.0080(5) Uani 1 1 d U . .
H4B H 0.0981 0.5006 0.1558 0.010 Uiso 1 1 calc RU . .
O4 O 0.2062(3) 0.3590(9) 0.0718(5) 0.031(2) Uani 0.50 1 d P . .
H4WA H 0.1791 0.3302 0.0875 0.037 Uiso 0.50 1 d PRU . .
C4 C 0.17590(19) -0.0601(6) 0.0775(3) 0.0202(10) Uani 1 1 d U . .
H4A H 0.1946 -0.1030 0.1202 0.024 Uiso 1 1 calc RU . .
C5 C 0.14223(18) 0.0380(5) 0.0892(3) 0.0151(9) Uani 1 1 d U . .
H5A H 0.1386 0.0622 0.1397 0.018 Uiso 1 1 calc RU . .
C6 C 0.11390(18) 0.1000(5) 0.0250(3) 0.0126(9) Uani 1 1 d U . .
C7 C 0.07844(18) 0.2909(5) 0.0949(3) 0.0114(9) Uani 1 1 d U . .
C8 C 0.02979(17) 0.3391(5) 0.0876(3) 0.0114(9) Uani 1 1 d U . .
C9 C 0.00286(17) 0.2621(5) 0.0241(3) 0.0097(9) Uani 1 1 d U . .
C10 C -0.04961(17) 0.2649(5) -0.0119(3) 0.0110(5) Uani 1 1 d U . .
H10A H -0.0557 0.1984 -0.0533 0.017 Uiso 1 1 calc RU . .
H10B H -0.0580 0.3549 -0.0326 0.017 Uiso 1 1 calc RU . .
H10C H -0.0686 0.2432 0.0272 0.017 Uiso 1 1 calc RU . .
C11 C 0.01044(17) 0.4433(5) 0.1345(3) 0.0090(5) Uani 1 1 d U . .
C12 C -0.04277(17) 0.4394(5) 0.1334(3) 0.0104(8) Uani 1 1 d U . .
C13 C -0.06268(18) 0.3331(5) 0.1713(3) 0.0122(9) Uani 1 1 d U . .
H13A H -0.0429 0.2655 0.1978 0.015 Uiso 1 1 calc RU . .
C14 C -0.11187(19) 0.3282(6) 0.1696(3) 0.0154(10) Uani 1 1 d U . .
H14A H -0.1252 0.2596 0.1964 0.019 Uiso 1 1 calc RU . .
C15 C -0.14081(19) 0.4263(6) 0.1277(3) 0.0167(10) Uani 1 1 d U . .
C16 C -0.12217(19) 0.5331(6) 0.0895(3) 0.0173(10) Uani 1 1 d U . .
H16A H -0.1422 0.5986 0.0616 0.021 Uiso 1 1 calc RU . .
C17 C -0.07269(18) 0.5393(5) 0.0942(3) 0.0145(9) Uani 1 1 d U . .
H17A H -0.0593 0.6120 0.0706 0.017 Uiso 1 1 calc RU . .
C18 C 0.10360(17) 0.6593(5) 0.2236(3) 0.0099(5) Uani 1 1 d U . .
C19 C 0.15573(18) 0.6692(5) 0.2267(3) 0.0138(10) Uani 1 1 d U . .
C20 C 0.18485(18) 0.5972(6) 0.1842(3) 0.0181(11) Uani 1 1 d U . .
H20A H 0.1738 0.5319 0.1462 0.022 Uiso 1 1 calc RU . .
C21 C 0.2338(2) 0.6368(6) 0.2066(4) 0.0233(11) Uani 1 1 d U . .
H21A H 0.2588 0.5996 0.1846 0.028 Uiso 1 1 calc RU . .
C22 C 0.2405(2) 0.7340(6) 0.2633(4) 0.0243(12) Uani 1 1 d U . .
H22A H 0.2704 0.7704 0.2845 0.029 Uiso 1 1 calc RU . .
C23 C -0.0284(2) 0.9942(5) 0.3295(3) 0.0162(13) Uani 1 1 d . . .
H23A H -0.0202 1.0589 0.3715 0.024 Uiso 1 1 calc RU . .
H23B H -0.0599 0.9574 0.3303 0.024 Uiso 1 1 calc RU . .
H23C H -0.0282 1.0398 0.2805 0.024 Uiso 1 1 calc RU . .
C24 C 0.2302(4) 0.2705(12) 0.0251(7) 0.0202(14) Uani 0.50 1 d PU . .
H24A H 0.2582 0.3167 0.0136 0.030 Uiso 0.50 1 d PRU . .
H24B H 0.2397 0.1872 0.0533 0.030 Uiso 0.50 1 d PRU . .
H24C H 0.2090 0.2487 -0.0228 0.030 Uiso 0.50 1 d PRU . .


_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
Cl1 C15 1.738(5) . ?
S1 C22 1.703(6) . ?
S1 C19 1.714(5) . ?
Cd1 O3 2.312(3) . ?
Cd1 O3 2.312(3) 2 ?
Cd1 O2 2.315(3) . ?
Cd1 O2 2.315(3) 2 ?
Cd1 N3 2.340(4) . ?
Cd1 N3 2.340(4) 2 ?
N1 C7 1.379(7) . ?
N1 N2 1.388(5) . ?
N1 C6 1.424(7) . ?
O1 C7 1.264(6) . ?
C1 C6 1.382(8) . ?
C1 C2 1.385(8) . ?
C1 H1A 0.9300 . ?
N2 C9 1.315(7) . ?
O2 C18 1.253(6) . ?
C2 C3 1.378(8) . ?
C2 H2A 0.9300 . ?
N3 C11 1.285(6) . ?
N3 N4 1.398(5) . ?
O3 C23 1.425(6) . ?
O3 H3WA 0.860(8) . ?
C3 C4 1.388(8) . ?
C3 H3A 0.9300 . ?
N4 C18 1.338(6) . ?
N4 H4B 0.8600 . ?
O4 C24 1.430(14) . ?
O4 H4WA 0.8998 . ?
C4 C5 1.386(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(7) . ?
C5 H5A 0.9300 . ?
C7 C8 1.435(7) . ?
C8 C9 1.437(7) . ?
C8 C11 1.464(7) . ?
C9 C10 1.503(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.499(7) . ?
C12 C17 1.385(7) . ?
C12 C13 1.396(7) . ?
C13 C14 1.384(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.378(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(8) . ?
C16 C17 1.385(7) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.465(7) . ?
C19 C20 1.386(8) . ?
C20 C21 1.422(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.353(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C24 1.59(2) 7 ?
C24 H24A 0.9605 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9596 . ?

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
C22 S1 C19 91.5(3) . . ?
O3 Cd1 O3 82.25(16) . 2 ?
O3 Cd1 O2 83.15(12) . . ?
O3 Cd1 O2 83.12(12) 2 . ?
O3 Cd1 O2 83.12(12) . 2 ?
O3 Cd1 O2 83.15(12) 2 2 ?
O2 Cd1 O2 161.75(17) . 2 ?
O3 Cd1 N3 153.34(12) . . ?
O3 Cd1 N3 97.89(12) 2 . ?
O2 Cd1 N3 70.46(12) . . ?
O2 Cd1 N3 123.47(12) 2 . ?
O3 Cd1 N3 97.89(12) . 2 ?
O3 Cd1 N3 153.34(12) 2 2 ?
O2 Cd1 N3 123.47(12) . 2 ?
O2 Cd1 N3 70.46(12) 2 2 ?
N3 Cd1 N3 93.63(19) . 2 ?
C7 N1 N2 112.2(4) . . ?
C7 N1 C6 128.0(4) . . ?
N2 N1 C6 119.2(4) . . ?
C6 C1 C2 119.3(5) . . ?
C6 C1 H1A 120.4 . . ?
C2 C1 H1A 120.4 . . ?
C9 N2 N1 106.6(4) . . ?
C18 O2 Cd1 115.6(3) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C11 N3 N4 119.0(4) . . ?
C11 N3 Cd1 128.3(3) . . ?
N4 N3 Cd1 112.7(3) . . ?
C23 O3 Cd1 121.1(3) . . ?
C23 O3 H3WA 109(3) . . ?
Cd1 O3 H3WA 121(3) . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C18 N4 N3 117.3(4) . . ?
C18 N4 H4B 121.3 . . ?
N3 N4 H4B 121.3 . . ?
C24 O4 H4WA 119.7 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 120.6(5) . . ?
C1 C6 N1 120.2(4) . . ?
C5 C6 N1 119.2(5) . . ?
O1 C7 N1 122.9(5) . . ?
O1 C7 C8 132.4(5) . . ?
N1 C7 C8 104.7(4) . . ?
C7 C8 C9 105.5(4) . . ?
C7 C8 C11 128.4(4) . . ?
C9 C8 C11 126.1(4) . . ?
N2 C9 C8 111.0(4) . . ?
N2 C9 C10 117.6(4) . . ?
C8 C9 C10 131.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C8 129.4(4) . . ?
N3 C11 C12 114.1(4) . . ?
C8 C11 C12 116.5(4) . . ?
C17 C12 C13 119.4(5) . . ?
C17 C12 C11 120.8(5) . . ?
C13 C12 C11 119.9(4) . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 Cl1 119.0(4) . . ?
C16 C15 Cl1 118.8(4) . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 H16A 121.1 . . ?
C17 C16 H16A 121.1 . . ?
C12 C17 C16 121.3(5) . . ?
C12 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
O2 C18 N4 123.9(4) . . ?
O2 C18 C19 121.0(4) . . ?
N4 C18 C19 115.2(4) . . ?
C20 C19 C18 129.1(5) . . ?
C20 C19 S1 112.0(4) . . ?
C18 C19 S1 118.8(4) . . ?
C19 C20 C21 110.8(5) . . ?
C19 C20 H20A 124.6 . . ?
C21 C20 H20A 124.6 . . ?
C22 C21 C20 113.2(5) . . ?
C22 C21 H21A 123.4 . . ?
C20 C21 H21A 123.4 . . ?
C21 C22 S1 112.5(4) . . ?
C21 C22 H22A 123.8 . . ?
S1 C22 H22A 123.8 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 C24 155.8(13) . 7 ?
O4 C24 H24A 108.9 . . ?
C24 C24 H24A 46.9 7 . ?
O4 C24 H24B 109.6 . . ?
C24 C24 H24B 84.7 7 . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.9 . . ?
C24 C24 H24C 81.9 7 . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.4 . . ?

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
C7 N1 N2 C9 0.6(5) . . . . ?
C6 N1 N2 C9 172.2(4) . . . . ?
O3 Cd1 O2 C18 173.9(3) . . . . ?
O3 Cd1 O2 C18 -103.1(3) 2 . . . ?
O2 Cd1 O2 C18 -144.6(3) 2 . . . ?
N3 Cd1 O2 C18 -2.2(3) . . . . ?
N3 Cd1 O2 C18 78.9(4) 2 . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
O3 Cd1 N3 C11 171.8(3) . . . . ?
O3 Cd1 N3 C11 -99.8(4) 2 . . . ?
O2 Cd1 N3 C11 -179.6(4) . . . . ?
O2 Cd1 N3 C11 -12.8(5) 2 . . . ?
N3 Cd1 N3 C11 56.1(4) 2 . . . ?
O3 Cd1 N3 N4 -7.1(5) . . . . ?
O3 Cd1 N3 N4 81.3(3) 2 . . . ?
O2 Cd1 N3 N4 1.6(3) . . . . ?
O2 Cd1 N3 N4 168.3(3) 2 . . . ?
N3 Cd1 N3 N4 -122.8(3) 2 . . . ?
O3 Cd1 O3 C23 51.1(3) 2 . . . ?
O2 Cd1 O3 C23 135.0(4) . . . . ?
O2 Cd1 O3 C23 -32.9(3) 2 . . . ?
N3 Cd1 O3 C23 143.2(4) . . . . ?
N3 Cd1 O3 C23 -102.0(3) 2 . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C11 N3 N4 C18 -179.9(4) . . . . ?
Cd1 N3 N4 C18 -0.9(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
C2 C1 C6 N1 -175.6(5) . . . . ?
C4 C5 C6 C1 -2.0(8) . . . . ?
C4 C5 C6 N1 175.2(5) . . . . ?
C7 N1 C6 C1 -142.5(5) . . . . ?
N2 N1 C6 C1 47.3(7) . . . . ?
C7 N1 C6 C5 40.3(8) . . . . ?
N2 N1 C6 C5 -129.8(5) . . . . ?
N2 N1 C7 O1 179.8(5) . . . . ?
C6 N1 C7 O1 9.1(8) . . . . ?
N2 N1 C7 C8 -0.4(5) . . . . ?
C6 N1 C7 C8 -171.1(5) . . . . ?
O1 C7 C8 C9 179.8(5) . . . . ?
N1 C7 C8 C9 0.1(5) . . . . ?
O1 C7 C8 C11 -0.7(9) . . . . ?
N1 C7 C8 C11 179.6(5) . . . . ?
N1 N2 C9 C8 -0.5(5) . . . . ?
N1 N2 C9 C10 179.7(4) . . . . ?
C7 C8 C9 N2 0.3(6) . . . . ?
C11 C8 C9 N2 -179.2(5) . . . . ?
C7 C8 C9 C10 -180.0(5) . . . . ?
C11 C8 C9 C10 0.5(9) . . . . ?
N4 N3 C11 C8 -1.1(7) . . . . ?
Cd1 N3 C11 C8 -179.9(4) . . . . ?
N4 N3 C11 C12 -179.2(4) . . . . ?
Cd1 N3 C11 C12 1.9(6) . . . . ?
C7 C8 C11 N3 22.5(9) . . . . ?
C9 C8 C11 N3 -158.2(5) . . . . ?
C7 C8 C11 C12 -159.4(5) . . . . ?
C9 C8 C11 C12 19.9(7) . . . . ?
N3 C11 C12 C17 70.3(6) . . . . ?
C8 C11 C12 C17 -108.1(6) . . . . ?
N3 C11 C12 C13 -110.6(5) . . . . ?
C8 C11 C12 C13 71.0(6) . . . . ?
C17 C12 C13 C14 0.0(7) . . . . ?
C11 C12 C13 C14 -179.2(5) . . . . ?
C12 C13 C14 C15 2.4(8) . . . . ?
C13 C14 C15 C16 -2.5(8) . . . . ?
C13 C14 C15 Cl1 177.6(4) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
Cl1 C15 C16 C17 -179.9(4) . . . . ?
C13 C12 C17 C16 -2.3(8) . . . . ?
C11 C12 C17 C16 176.8(5) . . . . ?
C15 C16 C17 C12 2.2(8) . . . . ?
Cd1 O2 C18 N4 2.7(6) . . . . ?
Cd1 O2 C18 C19 -178.1(4) . . . . ?
N3 N4 C18 O2 -1.2(7) . . . . ?
N3 N4 C18 C19 179.5(4) . . . . ?
O2 C18 C19 C20 -171.0(5) . . . . ?
N4 C18 C19 C20 8.2(8) . . . . ?
O2 C18 C19 S1 9.8(7) . . . . ?
N4 C18 C19 S1 -170.9(4) . . . . ?
C22 S1 C19 C20 -0.4(5) . . . . ?
C22 S1 C19 C18 178.8(4) . . . . ?
C18 C19 C20 C21 -178.8(5) . . . . ?
S1 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 S1 -0.3(7) . . . . ?
C19 S1 C22 C21 0.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         3.284
_refine_diff_density_min         -2.384
_refine_diff_density_rms         0.222
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdHLBpy
_database_code_depnum_ccdc_archive 'CCDC 1506206'
_audit_update_record             
;
2016-09-25 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 Cd Cl2 N10 O6 S2'
_chemical_formula_weight         1204.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1579(14)
_cell_length_b                   20.045(2)
_cell_length_c                   21.961(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.411(2)
_cell_angle_gamma                90.00
_cell_volume                     5336.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6960
_cell_measurement_theta_min      2.6369
_cell_measurement_theta_max      27.5412

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24870
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9054
_reflns_number_gt                5854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1014P)²+1.9851P] where P=(Fo²+2Fc²)/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_extinction_coef       ?
_refine_ls_number_reflns         9054
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1982
_refine_ls_wR_factor_gt          0.1694
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.70709(4) 1.36348(2) 0.73625(2) 0.01842(18) Uani 1 1 d . . .
N1 N 0.5209(5) 1.3337(3) 1.0176(2) 0.0239(14) Uani 1 1 d . . .
N2 N 0.4111(5) 1.3418(3) 0.9951(2) 0.0285(15) Uani 1 1 d . . .
N3 N 0.6479(5) 1.3468(3) 0.8339(2) 0.0181(13) Uani 1 1 d . . .
N4 N 0.7209(5) 1.3080(3) 0.8699(2) 0.0218(14) Uani 1 1 d . . .
H4B H 0.7108 1.3011 0.9077 0.026 Uiso 1 1 calc R . .
N5 N 0.9724(5) 1.3397(3) 0.4778(2) 0.0189(13) Uani 1 1 d . . .
N6 N 1.0753(5) 1.3538(3) 0.5070(3) 0.0260(15) Uani 1 1 d . . .
N7 N 0.8067(5) 1.3387(3) 0.6511(2) 0.0212(14) Uani 1 1 d . . .
N8 N 0.7485(5) 1.2945(3) 0.6111(2) 0.0190(13) Uani 1 1 d . . .
N9 N 0.6031(5) 1.4342(3) 0.6671(3) 0.0228(14) Uani 1 1 d . . .
N10 N 0.7452(5) 1.4740(3) 0.7610(2) 0.0196(13) Uani 1 1 d . . .
Cl1 Cl 0.29426(18) 1.55187(11) 0.68988(9) 0.0452(6) Uani 1 1 d . . .
Cl2 Cl 1.13249(18) 1.53413(11) 0.82672(10) 0.0470(6) Uani 1 1 d . . .
C1 C 0.6515(7) 1.3108(4) 1.1051(3) 0.039(2) Uani 1 1 d . . .
H1A H 0.7098 1.3135 1.0802 0.047 Uiso 1 1 calc R . .
C2 C 0.6714(7) 1.2970(4) 1.1669(3) 0.038(2) Uani 1 1 d . . .
H2A H 0.7436 1.2911 1.1832 0.046 Uiso 1 1 calc R . .
C3 C 0.5875(7) 1.2921(4) 1.2041(3) 0.0315(19) Uani 1 1 d . . .
H3A H 0.6018 1.2827 1.2455 0.038 Uiso 1 1 calc R . .
C4 C 0.4808(7) 1.3013(4) 1.1796(3) 0.0303(19) Uani 1 1 d . . .
H4A H 0.4227 1.2974 1.2046 0.036 Uiso 1 1 calc R . .
C5 C 0.4590(6) 1.3162(3) 1.1181(3) 0.0259(17) Uani 1 1 d . . .
H5A H 0.3868 1.3233 1.1023 0.031 Uiso 1 1 calc R . .
C6 C 0.5441(6) 1.3205(3) 1.0807(3) 0.0221(17) Uani 1 1 d . . .
C7 C 0.5907(6) 1.3412(3) 0.9725(3) 0.0182(16) Uani 1 1 d . . .
C8 C 0.5247(6) 1.3556(3) 0.9184(3) 0.0207(16) Uani 1 1 d . . .
C9 C 0.4146(6) 1.3555(3) 0.9369(3) 0.0228(17) Uani 1 1 d . . .
C10 C 0.3077(6) 1.3653(4) 0.8993(3) 0.035(2) Uani 1 1 d . . .
H10A H 0.2477 1.3626 0.9252 0.053 Uiso 1 1 calc R . .
H10B H 0.2994 1.3311 0.8686 0.053 Uiso 1 1 calc R . .
H10C H 0.3074 1.4082 0.8800 0.053 Uiso 1 1 calc R . .
C11 C 0.5582(6) 1.3674(3) 0.8584(3) 0.0199(16) Uani 1 1 d . . .
C12 C 0.4885(6) 1.4124(3) 0.8165(3) 0.0212(16) Uani 1 1 d . . .
C13 C 0.4278(6) 1.3874(4) 0.7657(3) 0.0275(18) Uani 1 1 d . . .
H13A H 0.4287 1.3420 0.7572 0.033 Uiso 1 1 calc R . .
C14 C 0.3659(6) 1.4305(4) 0.7279(3) 0.032(2) Uani 1 1 d . . .
H14A H 0.3230 1.4139 0.6944 0.038 Uiso 1 1 calc R . .
C15 C 0.3676(6) 1.4974(4) 0.7396(3) 0.0266(18) Uani 1 1 d . . .
C16 C 0.4269(7) 1.5227(4) 0.7904(3) 0.034(2) Uani 1 1 d . . .
H16A H 0.4269 1.5682 0.7985 0.041 Uiso 1 1 calc R . .
C17 C 0.4861(6) 1.4793(4) 0.8291(3) 0.0308(19) Uani 1 1 d . . .
H17A H 0.5247 1.4956 0.8642 0.037 Uiso 1 1 calc R . .
C18 C 0.8072(6) 1.2815(3) 0.8450(3) 0.0187(16) Uani 1 1 d . . .
C19 C 0.8851(6) 1.2449(3) 0.8871(3) 0.0207(16) Uani 1 1 d . . .
C20 C 0.8710(6) 1.2205(3) 0.9435(3) 0.0249(17) Uani 1 1 d . . .
H20A H 0.8049 1.2225 0.9621 0.030 Uiso 1 1 calc R . .
C21 C 0.9692(6) 1.1915(3) 0.9708(3) 0.0266(18) Uani 1 1 d . . .
H21A H 0.9747 1.1721 1.0094 0.032 Uiso 1 1 calc R . .
C22 C 1.0534(7) 1.1951(4) 0.9346(3) 0.0294(18) Uani 1 1 d . . .
H22A H 1.1238 1.1789 0.9455 0.035 Uiso 1 1 calc R . .
C23 C 1.0579(6) 1.3238(3) 0.3830(3) 0.0245(17) Uani 1 1 d . . .
H23A H 1.1262 1.3318 0.4038 0.029 Uiso 1 1 calc R . .
C24 C 1.0517(7) 1.3094(4) 0.3214(3) 0.034(2) Uani 1 1 d . . .
H24A H 1.1159 1.3070 0.3010 0.040 Uiso 1 1 calc R . .
C25 C 0.9505(7) 1.2987(3) 0.2898(3) 0.0274(18) Uani 1 1 d . . .
H25A H 0.9462 1.2889 0.2483 0.033 Uiso 1 1 calc R . .
C26 C 0.8577(7) 1.3025(4) 0.3199(3) 0.038(2) Uani 1 1 d . . .
H26A H 0.7895 1.2960 0.2986 0.046 Uiso 1 1 calc R . .
C27 C 0.8628(7) 1.3160(4) 0.3821(3) 0.039(2) Uani 1 1 d . . .
H27A H 0.7983 1.3179 0.4023 0.047 Uiso 1 1 calc R . .
C28 C 0.9638(6) 1.3265(3) 0.4140(3) 0.0188(16) Uani 1 1 d . . .
C29 C 0.8916(6) 1.3390(3) 0.5178(3) 0.0191(16) Uani 1 1 d . . .
C30 C 0.9450(6) 1.3552(3) 0.5764(3) 0.0191(16) Uani 1 1 d . . .
C31 C 1.0582(6) 1.3638(3) 0.5644(3) 0.0229(16) Uani 1 1 d . . .
C32 C 1.1564(6) 1.3785(4) 0.6078(3) 0.034(2) Uani 1 1 d . . .
H32A H 1.2212 1.3813 0.5856 0.052 Uiso 1 1 calc R . .
H32B H 1.1654 1.3435 0.6376 0.052 Uiso 1 1 calc R . .
H32C H 1.1454 1.4202 0.6280 0.052 Uiso 1 1 calc R . .
C33 C 0.8978(6) 1.3637(3) 0.6331(3) 0.0183(15) Uani 1 1 d . . .
C34 C 0.9573(6) 1.4077(3) 0.6813(3) 0.0194(16) Uani 1 1 d . . .
C35 C 0.9985(6) 1.3791(4) 0.7365(3) 0.0258(17) Uani 1 1 d . . .
H35A H 0.9889 1.3337 0.7431 0.031 Uiso 1 1 calc R . .
C36 C 1.0524(6) 1.4171(4) 0.7809(3) 0.0256(18) Uani 1 1 d . . .
H36A H 1.0803 1.3979 0.8174 0.031 Uiso 1 1 calc R . .
C37 C 1.0647(6) 1.4840(4) 0.7706(3) 0.0295(19) Uani 1 1 d . . .
C38 C 1.0248(6) 1.5136(4) 0.7162(3) 0.0318(19) Uani 1 1 d . . .
H38A H 1.0339 1.5591 0.7100 0.038 Uiso 1 1 calc R . .
C39 C 0.9716(6) 1.4748(3) 0.6719(3) 0.0249(17) Uani 1 1 d . . .
H39A H 0.9450 1.4940 0.6351 0.030 Uiso 1 1 calc R . .
C40 C 0.6602(6) 1.2653(3) 0.6325(3) 0.0192(16) Uani 1 1 d . . .
C41 C 0.6030(6) 1.2170(3) 0.5907(3) 0.0170(15) Uani 1 1 d . . .
C42 C 0.6386(6) 1.1848(3) 0.5407(3) 0.0231(17) Uani 1 1 d . . .
H42A H 0.7085 1.1905 0.5270 0.028 Uiso 1 1 calc R . .
C43 C 0.5579(7) 1.1418(4) 0.5124(3) 0.0296(18) Uani 1 1 d . . .
H43A H 0.5679 1.1166 0.4777 0.036 Uiso 1 1 calc R . .
C44 C 0.4640(7) 1.1419(4) 0.5421(3) 0.035(2) Uani 1 1 d . . .
H44A H 0.4025 1.1161 0.5301 0.042 Uiso 1 1 calc R . .
C45 C 0.5303(6) 1.4135(4) 0.6220(3) 0.0288(19) Uani 1 1 d . . .
H45A H 0.5155 1.3680 0.6192 0.035 Uiso 1 1 calc R . .
C46 C 0.4765(7) 1.4547(4) 0.5799(3) 0.0284(18) Uani 1 1 d . . .
H46A H 0.4251 1.4382 0.5501 0.034 Uiso 1 1 calc R . .
C47 C 0.5015(7) 1.5214(4) 0.5836(3) 0.036(2) Uani 1 1 d . . .
H47A H 0.4678 1.5511 0.5555 0.043 Uiso 1 1 calc R . .
C48 C 0.5766(7) 1.5444(4) 0.6290(3) 0.0287(18) Uani 1 1 d . . .
H48A H 0.5949 1.5894 0.6315 0.034 Uiso 1 1 calc R . .
C49 C 0.7179(7) 1.5884(4) 0.7368(3) 0.0314(19) Uani 1 1 d . . .
H49A H 0.6875 1.6211 0.7107 0.038 Uiso 1 1 calc R . .
C50 C 0.7823(7) 1.6054(4) 0.7894(4) 0.036(2) Uani 1 1 d . . .
H50A H 0.7964 1.6500 0.7985 0.043 Uiso 1 1 calc R . .
C51 C 0.8251(7) 1.5565(4) 0.8278(4) 0.033(2) Uani 1 1 d . . .
H51A H 0.8669 1.5671 0.8638 0.039 Uiso 1 1 calc R . .
C52 C 0.8040(6) 1.4909(4) 0.8115(3) 0.0279(18) Uani 1 1 d . . .
H52A H 0.8326 1.4573 0.8373 0.033 Uiso 1 1 calc R . .
C53 C 0.7000(6) 1.5210(4) 0.7242(3) 0.0223(17) Uani 1 1 d . . .
C54 C 0.6243(6) 1.4993(3) 0.6711(3) 0.0198(16) Uani 1 1 d . . .
C55 C 0.7159(11) 1.5091(6) 0.9808(6) 0.090(4) Uani 1 1 d . . .
H55A H 0.7416 1.5530 0.9720 0.136 Uiso 1 1 calc R . .
H55B H 0.7217 1.5021 1.0242 0.136 Uiso 1 1 calc R . .
H55C H 0.6402 1.5046 0.9653 0.136 Uiso 1 1 calc R . .
O1 O 0.6966(4) 1.3376(2) 0.9820(2) 0.0258(12) Uani 1 1 d . . .
O2 O 0.8221(4) 1.2864(2) 0.78955(19) 0.0271(12) Uani 1 1 d . . .
O3 O 0.7907(4) 1.3275(2) 0.50258(19) 0.0241(12) Uani 1 1 d . . .
H3 H 0.7552 1.3303 0.5327 0.036 Uiso 1 1 calc R . .
O4 O 0.6261(4) 1.2744(2) 0.68435(19) 0.0213(11) Uani 1 1 d . . .
O5 O 0.7786(7) 1.4628(4) 0.9536(3) 0.084(2) Uani 1 1 d . . .
H5WB H 0.7639 1.4191 0.9579 0.101 Uiso 1 1 d R . .
C56 C 0.7786(8) 1.4989(4) 0.5138(4) 0.053(3) Uani 1 1 d . . .
H56A H 0.7936 1.4951 0.4717 0.079 Uiso 1 1 calc R . .
H56B H 0.7207 1.4686 0.5223 0.079 Uiso 1 1 calc R . .
H56C H 0.8440 1.4882 0.5393 0.079 Uiso 1 1 calc R . .
O6 O 0.7459(5) 1.5644(3) 0.5259(3) 0.0476(16) Uani 1 1 d . . .
H6WB H 0.7966 1.5832 0.5569 0.071 Uiso 1 1 d R . .
S1 S 1.01659(17) 1.23218(11) 0.86725(8) 0.0329(5) Uani 1 1 d . . .
S2 S 0.47021(16) 1.19404(10) 0.60336(8) 0.0301(5) Uani 1 1 d . . .


_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 O4 2.299(5) . ?
Cd1 N10 2.319(6) . ?
Cd1 O2 2.337(5) . ?
Cd1 N3 2.338(5) . ?
Cd1 N7 2.357(6) . ?
Cd1 N9 2.370(6) . ?
N1 C7 1.362(9) . ?
N1 N2 1.397(8) . ?
N1 C6 1.419(8) . ?
N2 C9 1.310(8) . ?
N3 C11 1.319(9) . ?
N3 N4 1.382(7) . ?
N4 C18 1.330(9) . ?
N5 C29 1.368(9) . ?
N5 N6 1.390(8) . ?
N5 C28 1.421(8) . ?
N6 C31 1.309(8) . ?
N7 C33 1.305(9) . ?
N7 N8 1.400(7) . ?
N8 C40 1.340(9) . ?
N9 C54 1.333(9) . ?
N9 C45 1.341(9) . ?
N10 C52 1.317(8) . ?
N10 C53 1.333(9) . ?
Cl1 C15 1.740(7) . ?
Cl2 C37 1.746(7) . ?
C1 C6 1.386(10) . ?
C1 C2 1.388(9) . ?
C2 C3 1.359(11) . ?
C3 C4 1.377(11) . ?
C4 C5 1.389(9) . ?
C5 C6 1.372(10) . ?
C7 O1 1.289(8) . ?
C7 C8 1.410(9) . ?
C8 C11 1.429(9) . ?
C8 C9 1.429(10) . ?
C9 C10 1.498(10) . ?
C11 C12 1.504(9) . ?
C12 C17 1.370(10) . ?
C12 C13 1.382(9) . ?
C13 C14 1.380(10) . ?
C14 C15 1.367(10) . ?
C15 C16 1.378(10) . ?
C16 C17 1.379(10) . ?
C18 O2 1.249(7) . ?
C18 C19 1.467(9) . ?
C19 C20 1.356(9) . ?
C19 S1 1.708(7) . ?
C20 C21 1.418(10) . ?
C21 C22 1.346(10) . ?
C22 S1 1.685(7) . ?
C23 C28 1.376(10) . ?
C23 C24 1.381(9) . ?
C24 C25 1.382(11) . ?
C25 C26 1.352(11) . ?
C26 C27 1.390(10) . ?
C27 C28 1.382(10) . ?
C29 O3 1.268(8) . ?
C29 C30 1.432(9) . ?
C30 C33 1.421(9) . ?
C30 C31 1.432(10) . ?
C31 C32 1.498(10) . ?
C33 C34 1.518(9) . ?
C34 C39 1.375(9) . ?
C34 C35 1.399(9) . ?
C35 C36 1.364(10) . ?
C36 C37 1.371(10) . ?
C37 C38 1.387(10) . ?
C38 C39 1.369(10) . ?
C40 O4 1.255(7) . ?
C40 C41 1.472(9) . ?
C41 C42 1.371(9) . ?
C41 S2 1.722(7) . ?
C42 C43 1.413(10) . ?
C43 C44 1.359(11) . ?
C44 S2 1.701(8) . ?
C45 C46 1.368(10) . ?
C46 C47 1.373(10) . ?
C47 C48 1.378(10) . ?
C48 C54 1.386(10) . ?
C49 C50 1.386(10) . ?
C49 C53 1.393(10) . ?
C50 C51 1.369(11) . ?
C51 C52 1.381(10) . ?
C53 C54 1.493(9) . ?
C55 O5 1.367(12) . ?
C56 O6 1.403(10) . ?

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
O4 Cd1 N10 158.19(18) . . ?
O4 Cd1 O2 87.24(17) . . ?
N10 Cd1 O2 114.39(18) . . ?
O4 Cd1 N3 101.15(17) . . ?
N10 Cd1 N3 89.49(19) . . ?
O2 Cd1 N3 70.16(17) . . ?
O4 Cd1 N7 70.70(18) . . ?
N10 Cd1 N7 106.4(2) . . ?
O2 Cd1 N7 86.19(18) . . ?
N3 Cd1 N7 155.56(19) . . ?
O4 Cd1 N9 87.68(18) . . ?
N10 Cd1 N9 70.51(19) . . ?
O2 Cd1 N9 170.20(17) . . ?
N3 Cd1 N9 119.11(19) . . ?
N7 Cd1 N9 84.22(19) . . ?
C7 N1 N2 111.3(5) . . ?
C7 N1 C6 130.0(6) . . ?
N2 N1 C6 118.7(6) . . ?
C9 N2 N1 105.5(6) . . ?
C11 N3 N4 117.2(5) . . ?
C11 N3 Cd1 130.7(4) . . ?
N4 N3 Cd1 112.0(4) . . ?
C18 N4 N3 118.9(5) . . ?
C29 N5 N6 111.8(5) . . ?
C29 N5 C28 129.0(6) . . ?
N6 N5 C28 119.2(5) . . ?
C31 N6 N5 105.8(6) . . ?
C33 N7 N8 116.8(5) . . ?
C33 N7 Cd1 131.3(4) . . ?
N8 N7 Cd1 111.5(4) . . ?
C40 N8 N7 115.8(5) . . ?
C54 N9 C45 117.7(6) . . ?
C54 N9 Cd1 116.9(4) . . ?
C45 N9 Cd1 125.2(5) . . ?
C52 N10 C53 120.0(6) . . ?
C52 N10 Cd1 122.0(5) . . ?
C53 N10 Cd1 117.8(4) . . ?
C6 C1 C2 119.6(7) . . ?
C3 C2 C1 121.3(8) . . ?
C2 C3 C4 118.9(7) . . ?
C3 C4 C5 120.8(7) . . ?
C6 C5 C4 119.9(7) . . ?
C5 C6 C1 119.4(6) . . ?
C5 C6 N1 119.6(7) . . ?
C1 C6 N1 121.0(6) . . ?
O1 C7 N1 123.1(6) . . ?
O1 C7 C8 130.1(6) . . ?
N1 C7 C8 106.7(6) . . ?
C7 C8 C11 128.8(7) . . ?
C7 C8 C9 104.2(6) . . ?
C11 C8 C9 127.0(6) . . ?
N2 C9 C8 112.2(6) . . ?
N2 C9 C10 118.2(6) . . ?
C8 C9 C10 129.5(6) . . ?
N3 C11 C8 128.9(6) . . ?
N3 C11 C12 112.4(6) . . ?
C8 C11 C12 118.5(6) . . ?
C17 C12 C13 120.0(6) . . ?
C17 C12 C11 118.9(6) . . ?
C13 C12 C11 121.1(6) . . ?
C14 C13 C12 119.5(7) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 Cl1 119.9(6) . . ?
C16 C15 Cl1 119.3(6) . . ?
C15 C16 C17 118.9(7) . . ?
C12 C17 C16 120.7(7) . . ?
O2 C18 N4 123.1(6) . . ?
O2 C18 C19 121.3(6) . . ?
N4 C18 C19 115.6(6) . . ?
C20 C19 C18 129.5(7) . . ?
C20 C19 S1 111.4(5) . . ?
C18 C19 S1 119.0(5) . . ?
C19 C20 C21 111.9(7) . . ?
C22 C21 C20 112.4(6) . . ?
C21 C22 S1 112.3(6) . . ?
C28 C23 C24 120.5(7) . . ?
C23 C24 C25 120.2(7) . . ?
C26 C25 C24 119.4(7) . . ?
C25 C26 C27 121.0(7) . . ?
C28 C27 C26 119.9(7) . . ?
C23 C28 C27 118.9(6) . . ?
C23 C28 N5 119.5(6) . . ?
C27 C28 N5 121.5(6) . . ?
O3 C29 N5 124.1(6) . . ?
O3 C29 C30 129.8(6) . . ?
N5 C29 C30 106.1(6) . . ?
C33 C30 C29 129.0(7) . . ?
C33 C30 C31 127.3(6) . . ?
C29 C30 C31 103.7(6) . . ?
N6 C31 C30 112.6(6) . . ?
N6 C31 C32 117.7(6) . . ?
C30 C31 C32 129.5(6) . . ?
N7 C33 C30 129.0(6) . . ?
N7 C33 C34 112.4(6) . . ?
C30 C33 C34 118.5(6) . . ?
C39 C34 C35 119.4(6) . . ?
C39 C34 C33 121.5(6) . . ?
C35 C34 C33 119.1(6) . . ?
C36 C35 C34 120.7(7) . . ?
C35 C36 C37 118.8(7) . . ?
C36 C37 C38 121.6(6) . . ?
C36 C37 Cl2 119.9(6) . . ?
C38 C37 Cl2 118.5(6) . . ?
C39 C38 C37 119.1(7) . . ?
C38 C39 C34 120.4(7) . . ?
O4 C40 N8 125.8(6) . . ?
O4 C40 C41 119.3(6) . . ?
N8 C40 C41 114.9(6) . . ?
C42 C41 C40 130.2(7) . . ?
C42 C41 S2 111.2(5) . . ?
C40 C41 S2 118.6(5) . . ?
C41 C42 C43 112.8(7) . . ?
C44 C43 C42 111.6(7) . . ?
C43 C44 S2 113.1(6) . . ?
N9 C45 C46 124.5(7) . . ?
C45 C46 C47 117.1(7) . . ?
C46 C47 C48 119.9(7) . . ?
C47 C48 C54 119.0(7) . . ?
C50 C49 C53 118.3(7) . . ?
C51 C50 C49 120.1(7) . . ?
C50 C51 C52 117.8(7) . . ?
N10 C52 C51 122.8(7) . . ?
N10 C53 C49 120.9(6) . . ?
N10 C53 C54 118.0(6) . . ?
C49 C53 C54 121.0(6) . . ?
N9 C54 C48 121.7(6) . . ?
N9 C54 C53 116.1(6) . . ?
C48 C54 C53 122.2(6) . . ?
C18 O2 Cd1 114.5(4) . . ?
C40 O4 Cd1 113.8(4) . . ?
C22 S1 C19 91.9(4) . . ?
C44 S2 C41 91.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.200
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdHLPhen
_database_code_depnum_ccdc_archive 'CCDC 1506207'
_audit_update_record             
;
2016-09-25 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H92 Cd2 Cl4 N20 O11 S4'
_chemical_formula_weight         2424.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.309(3)
_cell_length_b                   12.277(3)
_cell_length_c                   21.891(6)
_cell_angle_alpha                85.849(3)
_cell_angle_beta                 88.224(3)
_cell_angle_gamma                87.932(3)
_cell_volume                     2760.4(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.1625
_cell_measurement_theta_max      27.5562

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21599
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.10
_reflns_number_total             9736
_reflns_number_gt                8283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0985P)²+12.6589P] where P=(Fo²+2Fc²)/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_extinction_coef       ?
_refine_ls_number_reflns         9736
_refine_ls_number_parameters     714
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.82188(4) 0.76473(4) 0.252264(17) 0.02238(15) Uani 1 1 d . . .
Cl1 Cl 0.4505(2) 0.33907(16) 0.31573(11) 0.0619(6) Uani 1 1 d . . .
Cl2 Cl 0.5111(2) 1.17478(15) 0.16108(10) 0.0552(5) Uani 1 1 d . . .
S1 S 1.07980(16) 0.47097(12) 0.39131(7) 0.0305(3) Uani 1 1 d . . .
S2 S 1.10213(16) 1.02159(12) 0.10218(7) 0.0304(3) Uani 1 1 d . . .
O1 O 0.8606(4) 0.8161(3) 0.48983(18) 0.0302(9) Uani 1 1 d . . .
O2 O 0.9700(4) 0.6513(3) 0.30783(17) 0.0238(8) Uani 1 1 d . . .
O3 O 0.8409(4) 0.7223(3) 0.01199(17) 0.0265(9) Uani 1 1 d . . .
O4 O 0.9737(4) 0.8568(3) 0.19122(17) 0.0237(8) Uani 1 1 d . . .
N1 N 0.8298(5) 0.9947(4) 0.5199(2) 0.0293(11) Uani 1 1 d . . .
N2 N 0.8101(6) 1.1001(4) 0.4929(2) 0.0334(12) Uani 1 1 d . . .
N3 N 0.8707(4) 0.8442(4) 0.3407(2) 0.0213(10) Uani 1 1 d . . .
N4 N 0.9424(4) 0.7753(4) 0.3810(2) 0.0209(10) Uani 1 1 d . . .
H4B H 0.9576 0.7926 0.4174 0.025 Uiso 1 1 calc R . .
N5 N 0.8191(5) 0.4399(4) 0.0006(2) 0.0270(11) Uani 1 1 d . . .
N6 N 0.8270(5) 0.5475(4) -0.0232(2) 0.0234(10) Uani 1 1 d . . .
N7 N 0.8558(4) 0.6767(4) 0.1600(2) 0.0213(10) Uani 1 1 d . . .
N8 N 0.9320(4) 0.7390(4) 0.1182(2) 0.0194(9) Uani 1 1 d . . .
H8A H 0.9441 0.7212 0.0811 0.023 Uiso 1 1 calc R . .
N9 N 0.6384(5) 0.7018(5) 0.3091(2) 0.0327(12) Uani 1 1 d . . .
N10 N 0.6348(5) 0.8245(4) 0.1993(2) 0.0260(11) Uani 1 1 d . . .
C1 C 0.8666(10) 0.8815(7) 0.6143(3) 0.058(2) Uani 1 1 d . . .
H1A H 0.8916 0.8226 0.5917 0.069 Uiso 1 1 calc R . .
C2 C 0.8662(10) 0.8696(8) 0.6776(3) 0.063(2) Uani 1 1 d . . .
H2A H 0.8904 0.8024 0.6969 0.075 Uiso 1 1 calc R . .
C3 C 0.8311(7) 0.9549(7) 0.7123(3) 0.0448(18) Uani 1 1 d . . .
H3A H 0.8293 0.9459 0.7549 0.054 Uiso 1 1 calc R . .
C4 C 0.7987(10) 1.0532(6) 0.6827(3) 0.062(3) Uani 1 1 d . . .
H4A H 0.7779 1.1128 0.7055 0.075 Uiso 1 1 calc R . .
C5 C 0.7962(9) 1.0660(6) 0.6191(3) 0.049(2) Uani 1 1 d . . .
H5A H 0.7715 1.1331 0.5997 0.059 Uiso 1 1 calc R . .
C6 C 0.8304(6) 0.9792(5) 0.5847(3) 0.0295(13) Uani 1 1 d . . .
C7 C 0.8429(6) 0.9179(5) 0.4773(3) 0.0255(12) Uani 1 1 d . . .
C8 C 0.8260(6) 0.9785(5) 0.4190(2) 0.0237(12) Uani 1 1 d . . .
C9 C 0.8069(6) 1.0901(5) 0.4336(3) 0.0312(14) Uani 1 1 d . . .
C10 C 0.7900(8) 1.1913(5) 0.3920(3) 0.0459(18) Uani 1 1 d . . .
H10A H 0.8035 1.2543 0.4143 0.069 Uiso 1 1 calc R . .
H10B H 0.7037 1.1954 0.3765 0.069 Uiso 1 1 calc R . .
H10C H 0.8519 1.1893 0.3584 0.069 Uiso 1 1 calc R . .
C11 C 0.8219(5) 0.9361(4) 0.3592(2) 0.0208(11) Uani 1 1 d . . .
C12 C 0.7463(6) 1.0009(4) 0.3109(3) 0.0240(12) Uani 1 1 d . . .
C13 C 0.6119(6) 1.0125(5) 0.3183(3) 0.0325(14) Uani 1 1 d . . .
H13A H 0.5707 0.9843 0.3541 0.039 Uiso 1 1 calc R . .
C14 C 0.5392(6) 1.0664(6) 0.2720(3) 0.0409(16) Uani 1 1 d . . .
H14A H 0.4494 1.0736 0.2764 0.049 Uiso 1 1 calc R . .
C15 C 0.6026(7) 1.1090(5) 0.2195(3) 0.0354(15) Uani 1 1 d . . .
C16 C 0.7359(7) 1.0995(5) 0.2119(3) 0.0330(14) Uani 1 1 d . . .
H16A H 0.7772 1.1304 0.1768 0.040 Uiso 1 1 calc R . .
C17 C 0.8074(6) 1.0429(5) 0.2577(3) 0.0274(13) Uani 1 1 d . . .
H17A H 0.8968 1.0333 0.2525 0.033 Uiso 1 1 calc R . .
C18 C 0.9866(5) 0.6807(4) 0.3603(2) 0.0197(11) Uani 1 1 d . . .
C19 C 1.0599(5) 0.6079(4) 0.4050(2) 0.0213(11) Uani 1 1 d . . .
C20 C 1.1159(5) 0.6303(5) 0.4582(2) 0.0235(12) Uani 1 1 d . . .
H20A H 1.1148 0.6992 0.4734 0.028 Uiso 1 1 calc R . .
C21 C 1.1765(6) 0.5349(5) 0.4878(3) 0.0316(14) Uani 1 1 d . . .
H21A H 1.2202 0.5351 0.5243 0.038 Uiso 1 1 calc R . .
C22 C 1.1635(6) 0.4445(6) 0.4570(3) 0.0374(16) Uani 1 1 d . . .
H22 H 1.1965 0.3756 0.4702 0.045 Uiso 1 1 calc R . .
C23 C 0.8034(7) 0.6735(5) -0.1147(3) 0.0347(15) Uani 1 1 d . . .
H23A H 0.7753 0.7291 -0.0902 0.042 Uiso 1 1 calc R . .
C24 C 0.8135(8) 0.6930(6) -0.1782(3) 0.0425(17) Uani 1 1 d . . .
H24A H 0.7908 0.7616 -0.1964 0.051 Uiso 1 1 calc R . .
C25 C 0.8572(7) 0.6102(6) -0.2143(3) 0.0380(16) Uani 1 1 d . . .
H25A H 0.8673 0.6240 -0.2564 0.046 Uiso 1 1 calc R . .
C26 C 0.8857(6) 0.5080(5) -0.1876(3) 0.0326(14) Uani 1 1 d . . .
H26A H 0.9130 0.4522 -0.2120 0.039 Uiso 1 1 calc R . .
C27 C 0.8743(6) 0.4870(5) -0.1248(3) 0.0275(13) Uani 1 1 d . . .
H27A H 0.8924 0.4170 -0.1073 0.033 Uiso 1 1 calc R . .
C28 C 0.8360(6) 0.5702(5) -0.0882(3) 0.0252(12) Uani 1 1 d . . .
C29 C 0.8292(5) 0.6186(5) 0.0218(2) 0.0224(12) Uani 1 1 d . . .
C30 C 0.8170(5) 0.5540(4) 0.0781(2) 0.0212(11) Uani 1 1 d . . .
C31 C 0.8125(5) 0.4447(4) 0.0611(3) 0.0229(12) Uani 1 1 d . . .
C32 C 0.8103(7) 0.3406(5) 0.1015(3) 0.0336(14) Uani 1 1 d . . .
H32A H 0.8219 0.2793 0.0768 0.050 Uiso 1 1 calc R . .
H32B H 0.7284 0.3363 0.1235 0.050 Uiso 1 1 calc R . .
H32C H 0.8792 0.3397 0.1301 0.050 Uiso 1 1 calc R . .
C33 C 0.8052(5) 0.5905(4) 0.1393(2) 0.0216(11) Uani 1 1 d . . .
C34 C 0.7202(6) 0.5277(4) 0.1846(3) 0.0228(12) Uani 1 1 d . . .
C35 C 0.5918(6) 0.5127(5) 0.1694(3) 0.0286(13) Uani 1 1 d . . .
H35A H 0.5616 0.5420 0.1319 0.034 Uiso 1 1 calc R . .
C36 C 0.5093(6) 0.4548(5) 0.2093(3) 0.0368(15) Uani 1 1 d . . .
H36A H 0.4240 0.4445 0.1990 0.044 Uiso 1 1 calc R . .
C37 C 0.5553(7) 0.4123(5) 0.2649(3) 0.0397(17) Uani 1 1 d . . .
C38 C 0.6806(7) 0.4257(5) 0.2812(3) 0.0399(16) Uani 1 1 d . . .
H38A H 0.7098 0.3960 0.3188 0.048 Uiso 1 1 calc R . .
C39 C 0.7637(6) 0.4844(5) 0.2409(3) 0.0335(14) Uani 1 1 d . . .
H39A H 0.8486 0.4947 0.2518 0.040 Uiso 1 1 calc R . .
C40 C 0.9859(5) 0.8276(4) 0.1374(2) 0.0199(11) Uani 1 1 d . . .
C41 C 1.0640(5) 0.8899(4) 0.0909(2) 0.0203(11) Uani 1 1 d . . .
C42 C 1.1147(6) 0.8572(5) 0.0364(2) 0.0247(12) Uani 1 1 d . . .
H42A H 1.1042 0.7881 0.0228 0.030 Uiso 1 1 calc R . .
C43 C 1.1850(6) 0.9402(5) 0.0032(3) 0.0286(13) Uani 1 1 d . . .
H43A H 1.2261 0.9321 -0.0347 0.034 Uiso 1 1 calc R . .
C44 C 1.1851(6) 1.0333(5) 0.0334(3) 0.0333(14) Uani 1 1 d . . .
H44 H 1.2260 1.0963 0.0183 0.040 Uiso 1 1 calc R . .
C45 C 0.6376(7) 0.6481(7) 0.3643(3) 0.049(2) Uani 1 1 d . . .
H45A H 0.7147 0.6409 0.3855 0.059 Uiso 1 1 calc R . .
C46 C 0.5265(8) 0.6024(8) 0.3916(3) 0.056(2) Uani 1 1 d . . .
H46A H 0.5289 0.5682 0.4309 0.067 Uiso 1 1 calc R . .
C47 C 0.4164(7) 0.6081(7) 0.3606(3) 0.0459(18) Uani 1 1 d . . .
H47A H 0.3429 0.5745 0.3776 0.055 Uiso 1 1 calc R . .
C48 C 0.4113(6) 0.6646(5) 0.3026(3) 0.0334(14) Uani 1 1 d . . .
C49 C 0.2979(6) 0.6714(6) 0.2668(4) 0.0419(17) Uani 1 1 d . . .
H49A H 0.2232 0.6369 0.2816 0.050 Uiso 1 1 calc R . .
C50 C 0.2982(7) 0.7280(6) 0.2108(4) 0.0433(17) Uani 1 1 d . . .
H50A H 0.2236 0.7314 0.1878 0.052 Uiso 1 1 calc R . .
C51 C 0.4104(6) 0.7819(5) 0.1872(3) 0.0355(15) Uani 1 1 d . . .
C52 C 0.4119(7) 0.8442(6) 0.1304(4) 0.0449(18) Uani 1 1 d . . .
H52A H 0.3378 0.8511 0.1071 0.054 Uiso 1 1 calc R . .
C53 C 0.5234(7) 0.8945(6) 0.1098(3) 0.0435(17) Uani 1 1 d . . .
H53A H 0.5252 0.9368 0.0728 0.052 Uiso 1 1 calc R . .
C54 C 0.6342(6) 0.8812(5) 0.1452(3) 0.0320(14) Uani 1 1 d . . .
H54A H 0.7103 0.9133 0.1304 0.038 Uiso 1 1 calc R . .
C55 C 0.5253(5) 0.7753(5) 0.2207(3) 0.0257(12) Uani 1 1 d . . .
C56 C 0.5259(6) 0.7132(5) 0.2792(3) 0.0278(13) Uani 1 1 d . . .
O5 O 0.4071(6) 0.6474(6) 0.0512(3) 0.0683(17) Uani 1 1 d . . .
H50B H 0.3272 0.6216 0.0372 0.102 Uiso 1 1 d R . .
C57 C 0.4884(10) 0.6730(10) -0.0002(5) 0.080(3) Uani 1 1 d . . .
H57A H 0.4457 0.6572 -0.0367 0.120 Uiso 1 1 calc R . .
H57B H 0.5679 0.6301 0.0032 0.120 Uiso 1 1 calc R . .
H57C H 0.5072 0.7492 -0.0021 0.120 Uiso 1 1 calc R . .
O6 O 0.441(3) 0.723(2) 0.5070(12) 0.25(2) Uani 0.50 1 d PD . .
H60A H 0.3508 0.7432 0.5044 0.377 Uiso 0.50 1 d PR . .
C58 C 0.524(2) 0.8216(19) 0.5040(12) 0.079(6) Uani 0.50 1 d PDU . .
H58A H 0.4769 0.8835 0.4854 0.118 Uiso 0.50 1 calc PR . .
H58B H 0.6018 0.8077 0.4799 0.118 Uiso 0.50 1 calc PR . .
H58C H 0.5474 0.8365 0.5446 0.118 Uiso 0.50 1 calc PR . .


_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 O4 2.301(4) . ?
Cd1 N3 2.307(5) . ?
Cd1 O2 2.339(4) . ?
Cd1 N10 2.348(5) . ?
Cd1 N9 2.354(5) . ?
Cd1 N7 2.370(5) . ?
Cl1 C37 1.750(6) . ?
Cl2 C15 1.746(6) . ?
S1 C22 1.705(7) . ?
S1 C19 1.732(6) . ?
S2 C44 1.708(7) . ?
S2 C41 1.715(5) . ?
O1 C7 1.268(7) . ?
O2 C18 1.247(6) . ?
O3 C29 1.285(7) . ?
O4 C40 1.257(6) . ?
N1 C7 1.373(8) . ?
N1 N2 1.394(7) . ?
N1 C6 1.418(8) . ?
N2 C9 1.314(8) . ?
N3 C11 1.305(7) . ?
N3 N4 1.388(6) . ?
N4 C18 1.337(7) . ?
N4 H4B 0.8600 . ?
N5 C31 1.330(7) . ?
N5 N6 1.389(7) . ?
N6 C29 1.365(7) . ?
N6 C28 1.431(7) . ?
N7 C33 1.312(7) . ?
N7 N8 1.392(6) . ?
N8 C40 1.339(7) . ?
N8 H8A 0.8600 . ?
N9 C45 1.334(9) . ?
N9 C56 1.347(8) . ?
N10 C54 1.329(8) . ?
N10 C55 1.354(8) . ?
C1 C6 1.367(10) . ?
C1 C2 1.382(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.364(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(9) . ?
C5 H5A 0.9300 . ?
C7 C8 1.442(8) . ?
C8 C9 1.434(8) . ?
C8 C11 1.446(8) . ?
C9 C10 1.496(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.497(8) . ?
C12 C17 1.381(8) . ?
C12 C13 1.394(9) . ?
C13 C14 1.392(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(10) . ?
C16 C17 1.394(8) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.483(8) . ?
C19 C20 1.367(8) . ?
C20 C21 1.429(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.353(10) . ?
C21 H21A 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.390(9) . ?
C23 C24 1.396(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.385(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.382(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.383(8) . ?
C27 H27A 0.9300 . ?
C29 C30 1.422(8) . ?
C30 C31 1.422(8) . ?
C30 C33 1.443(8) . ?
C31 C32 1.501(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.493(8) . ?
C34 C39 1.387(8) . ?
C34 C35 1.397(8) . ?
C35 C36 1.379(9) . ?
C35 H35A 0.9300 . ?
C36 C37 1.379(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.370(10) . ?
C38 C39 1.392(9) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.466(8) . ?
C41 C42 1.367(8) . ?
C42 C43 1.416(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.361(9) . ?
C43 H43A 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.392(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.337(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.404(10) . ?
C47 H47A 0.9300 . ?
C48 C56 1.408(9) . ?
C48 C49 1.424(10) . ?
C49 C50 1.364(11) . ?
C49 H49A 0.9300 . ?
C50 C51 1.419(10) . ?
C50 H50A 0.9300 . ?
C51 C55 1.410(8) . ?
C51 C52 1.411(11) . ?
C52 C53 1.373(11) . ?
C52 H52A 0.9300 . ?
C53 C54 1.398(9) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.443(9) . ?
O5 C57 1.405(11) . ?
O5 H50B 0.9598 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O6 C58 1.504(10) . ?
O6 H60A 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
O4 Cd1 N3 95.21(15) . . ?
O4 Cd1 O2 96.36(14) . . ?
N3 Cd1 O2 70.58(15) . . ?
O4 Cd1 N10 98.72(16) . . ?
N3 Cd1 N10 119.50(16) . . ?
O2 Cd1 N10 160.79(16) . . ?
O4 Cd1 N9 168.19(17) . . ?
N3 Cd1 N9 84.64(17) . . ?
O2 Cd1 N9 94.72(16) . . ?
N10 Cd1 N9 71.37(18) . . ?
O4 Cd1 N7 70.67(14) . . ?
N3 Cd1 N7 158.92(16) . . ?
O2 Cd1 N7 94.87(14) . . ?
N10 Cd1 N7 79.09(16) . . ?
N9 Cd1 N7 112.43(17) . . ?
C22 S1 C19 91.4(3) . . ?
C44 S2 C41 91.2(3) . . ?
C18 O2 Cd1 113.1(3) . . ?
C40 O4 Cd1 115.1(3) . . ?
C7 N1 N2 112.3(5) . . ?
C7 N1 C6 128.9(5) . . ?
N2 N1 C6 118.8(5) . . ?
C9 N2 N1 106.0(5) . . ?
C11 N3 N4 119.1(4) . . ?
C11 N3 Cd1 126.7(4) . . ?
N4 N3 Cd1 113.3(3) . . ?
C18 N4 N3 116.5(4) . . ?
C18 N4 H4B 121.7 . . ?
N3 N4 H4B 121.7 . . ?
C31 N5 N6 105.5(4) . . ?
C29 N6 N5 111.9(4) . . ?
C29 N6 C28 128.7(5) . . ?
N5 N6 C28 119.3(4) . . ?
C33 N7 N8 116.0(4) . . ?
C33 N7 Cd1 132.5(4) . . ?
N8 N7 Cd1 110.9(3) . . ?
C40 N8 N7 118.0(4) . . ?
C40 N8 H8A 121.0 . . ?
N7 N8 H8A 121.0 . . ?
C45 N9 C56 118.1(6) . . ?
C45 N9 Cd1 126.6(4) . . ?
C56 N9 Cd1 115.0(4) . . ?
C54 N10 C55 119.2(5) . . ?
C54 N10 Cd1 125.2(4) . . ?
C55 N10 Cd1 113.9(4) . . ?
C6 C1 C2 120.5(7) . . ?
C6 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 118.1(7) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C1 C6 C5 118.7(6) . . ?
C1 C6 N1 122.2(6) . . ?
C5 C6 N1 119.1(6) . . ?
O1 C7 N1 124.9(5) . . ?
O1 C7 C8 130.1(5) . . ?
N1 C7 C8 104.9(5) . . ?
C9 C8 C7 104.9(5) . . ?
C9 C8 C11 127.3(5) . . ?
C7 C8 C11 127.8(5) . . ?
N2 C9 C8 111.8(5) . . ?
N2 C9 C10 118.4(6) . . ?
C8 C9 C10 129.7(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C8 129.2(5) . . ?
N3 C11 C12 112.8(5) . . ?
C8 C11 C12 117.9(5) . . ?
C17 C12 C13 119.9(5) . . ?
C17 C12 C11 120.7(5) . . ?
C13 C12 C11 119.2(5) . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 Cl2 119.4(5) . . ?
C14 C15 Cl2 119.0(5) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C12 C17 C16 120.5(6) . . ?
C12 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
O2 C18 N4 125.1(5) . . ?
O2 C18 C19 119.7(5) . . ?
N4 C18 C19 115.2(5) . . ?
C20 C19 C18 130.2(5) . . ?
C20 C19 S1 111.6(4) . . ?
C18 C19 S1 118.2(4) . . ?
C19 C20 C21 111.7(5) . . ?
C19 C20 H20A 124.1 . . ?
C21 C20 H20A 124.1 . . ?
C22 C21 C20 112.9(6) . . ?
C22 C21 H21A 123.6 . . ?
C20 C21 H21A 123.6 . . ?
C21 C22 S1 112.4(5) . . ?
C21 C22 H22 123.8 . . ?
S1 C22 H22 123.8 . . ?
C28 C23 C24 119.3(6) . . ?
C28 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 N6 119.1(5) . . ?
C23 C28 N6 120.8(5) . . ?
O3 C29 N6 124.3(5) . . ?
O3 C29 C30 129.7(5) . . ?
N6 C29 C30 106.0(5) . . ?
C29 C30 C31 104.9(5) . . ?
C29 C30 C33 128.1(5) . . ?
C31 C30 C33 126.9(5) . . ?
N5 C31 C30 111.6(5) . . ?
N5 C31 C32 119.4(5) . . ?
C30 C31 C32 128.8(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 . . ?
N7 C33 C30 127.7(5) . . ?
N7 C33 C34 114.7(5) . . ?
C30 C33 C34 117.5(5) . . ?
C39 C34 C35 119.1(5) . . ?
C39 C34 C33 122.7(5) . . ?
C35 C34 C33 118.2(5) . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 121.7(6) . . ?
C38 C37 Cl1 119.3(5) . . ?
C36 C37 Cl1 119.0(6) . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38A 120.4 . . ?
C39 C38 H38A 120.4 . . ?
C34 C39 C38 120.3(6) . . ?
C34 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
O4 C40 N8 124.0(5) . . ?
O4 C40 C41 121.0(5) . . ?
N8 C40 C41 115.1(5) . . ?
C42 C41 C40 128.5(5) . . ?
C42 C41 S2 111.8(4) . . ?
C40 C41 S2 119.7(4) . . ?
C41 C42 C43 112.5(5) . . ?
C41 C42 H42A 123.8 . . ?
C43 C42 H42A 123.8 . . ?
C44 C43 C42 111.9(5) . . ?
C44 C43 H43A 124.1 . . ?
C42 C43 H43A 124.1 . . ?
C43 C44 S2 112.7(4) . . ?
C43 C44 H44 123.7 . . ?
S2 C44 H44 123.7 . . ?
N9 C45 C46 122.8(7) . . ?
N9 C45 H45A 118.6 . . ?
C46 C45 H45A 118.6 . . ?
C47 C46 C45 119.3(7) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C46 C47 C48 120.3(6) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C47 C48 C56 117.2(6) . . ?
C47 C48 C49 122.9(6) . . ?
C56 C48 C49 119.9(6) . . ?
C50 C49 C48 120.4(6) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C51 121.0(6) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C55 C51 C52 117.6(6) . . ?
C55 C51 C50 120.2(6) . . ?
C52 C51 C50 122.2(6) . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 119.1(7) . . ?
C52 C53 H53A 120.5 . . ?
C54 C53 H53A 120.5 . . ?
N10 C54 C53 122.5(6) . . ?
N10 C54 H54A 118.7 . . ?
C53 C54 H54A 118.7 . . ?
N10 C55 C51 121.9(6) . . ?
N10 C55 C56 119.4(5) . . ?
C51 C55 C56 118.7(6) . . ?
N9 C56 C48 122.2(6) . . ?
N9 C56 C55 118.1(5) . . ?
C48 C56 C55 119.7(5) . . ?
C57 O5 H50B 108.3 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O6 H60A 111.7 . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
O4 Cd1 O2 C18 103.2(4) . . . . ?
N3 Cd1 O2 C18 9.9(4) . . . . ?
N10 Cd1 O2 C18 -115.2(5) . . . . ?
N9 Cd1 O2 C18 -72.7(4) . . . . ?
N7 Cd1 O2 C18 174.3(4) . . . . ?
N3 Cd1 O4 C40 173.9(4) . . . . ?
O2 Cd1 O4 C40 102.9(4) . . . . ?
N10 Cd1 O4 C40 -65.1(4) . . . . ?
N9 Cd1 O4 C40 -97.3(8) . . . . ?
N7 Cd1 O4 C40 10.0(4) . . . . ?
C7 N1 N2 C9 1.7(7) . . . . ?
C6 N1 N2 C9 -176.6(5) . . . . ?
O4 Cd1 N3 C11 87.3(5) . . . . ?
O2 Cd1 N3 C11 -177.8(5) . . . . ?
N10 Cd1 N3 C11 -15.8(5) . . . . ?
N9 Cd1 N3 C11 -80.9(5) . . . . ?
N7 Cd1 N3 C11 133.8(5) . . . . ?
O4 Cd1 N3 N4 -104.2(3) . . . . ?
O2 Cd1 N3 N4 -9.3(3) . . . . ?
N10 Cd1 N3 N4 152.7(3) . . . . ?
N9 Cd1 N3 N4 87.7(4) . . . . ?
N7 Cd1 N3 N4 -57.6(6) . . . . ?
C11 N3 N4 C18 177.8(5) . . . . ?
Cd1 N3 N4 C18 8.4(6) . . . . ?
C31 N5 N6 C29 1.8(6) . . . . ?
C31 N5 N6 C28 179.8(5) . . . . ?
O4 Cd1 N7 C33 -179.6(5) . . . . ?
N3 Cd1 N7 C33 130.4(5) . . . . ?
O2 Cd1 N7 C33 85.4(5) . . . . ?
N10 Cd1 N7 C33 -76.2(5) . . . . ?
N9 Cd1 N7 C33 -11.8(5) . . . . ?
O4 Cd1 N7 N8 -8.9(3) . . . . ?
N3 Cd1 N7 N8 -58.9(6) . . . . ?
O2 Cd1 N7 N8 -104.0(3) . . . . ?
N10 Cd1 N7 N8 94.4(3) . . . . ?
N9 Cd1 N7 N8 158.9(3) . . . . ?
C33 N7 N8 C40 -179.8(5) . . . . ?
Cd1 N7 N8 C40 7.9(5) . . . . ?
O4 Cd1 N9 C45 -141.7(7) . . . . ?
N3 Cd1 N9 C45 -51.9(6) . . . . ?
O2 Cd1 N9 C45 18.1(6) . . . . ?
N10 Cd1 N9 C45 -175.5(7) . . . . ?
N7 Cd1 N9 C45 115.3(6) . . . . ?
O4 Cd1 N9 C56 45.1(10) . . . . ?
N3 Cd1 N9 C56 134.9(5) . . . . ?
O2 Cd1 N9 C56 -155.1(4) . . . . ?
N10 Cd1 N9 C56 11.3(4) . . . . ?
N7 Cd1 N9 C56 -57.9(5) . . . . ?
O4 Cd1 N10 C54 8.7(5) . . . . ?
N3 Cd1 N10 C54 109.8(5) . . . . ?
O2 Cd1 N10 C54 -132.7(5) . . . . ?
N9 Cd1 N10 C54 -177.9(5) . . . . ?
N7 Cd1 N10 C54 -59.6(5) . . . . ?
O4 Cd1 N10 C55 173.8(4) . . . . ?
N3 Cd1 N10 C55 -85.1(4) . . . . ?
O2 Cd1 N10 C55 32.4(7) . . . . ?
N9 Cd1 N10 C55 -12.8(4) . . . . ?
N7 Cd1 N10 C55 105.6(4) . . . . ?
C6 C1 C2 C3 -0.6(15) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C2 C3 C4 C5 2.6(14) . . . . ?
C3 C4 C5 C6 -1.9(14) . . . . ?
C2 C1 C6 C5 1.3(13) . . . . ?
C2 C1 C6 N1 179.8(8) . . . . ?
C4 C5 C6 C1 -0.1(12) . . . . ?
C4 C5 C6 N1 -178.7(7) . . . . ?
C7 N1 C6 C1 11.2(11) . . . . ?
N2 N1 C6 C1 -170.8(7) . . . . ?
C7 N1 C6 C5 -170.3(7) . . . . ?
N2 N1 C6 C5 7.7(9) . . . . ?
N2 N1 C7 O1 -179.4(6) . . . . ?
C6 N1 C7 O1 -1.3(10) . . . . ?
N2 N1 C7 C8 -1.9(7) . . . . ?
C6 N1 C7 C8 176.2(6) . . . . ?
O1 C7 C8 C9 178.7(6) . . . . ?
N1 C7 C8 C9 1.3(6) . . . . ?
O1 C7 C8 C11 1.8(11) . . . . ?
N1 C7 C8 C11 -175.5(5) . . . . ?
N1 N2 C9 C8 -0.8(7) . . . . ?
N1 N2 C9 C10 -178.5(6) . . . . ?
C7 C8 C9 N2 -0.4(7) . . . . ?
C11 C8 C9 N2 176.5(6) . . . . ?
C7 C8 C9 C10 177.0(7) . . . . ?
C11 C8 C9 C10 -6.1(11) . . . . ?
N4 N3 C11 C8 -2.8(8) . . . . ?
Cd1 N3 C11 C8 165.2(4) . . . . ?
N4 N3 C11 C12 -179.5(4) . . . . ?
Cd1 N3 C11 C12 -11.5(7) . . . . ?
C9 C8 C11 N3 159.8(6) . . . . ?
C7 C8 C11 N3 -24.0(10) . . . . ?
C9 C8 C11 C12 -23.7(9) . . . . ?
C7 C8 C11 C12 152.5(6) . . . . ?
N3 C11 C12 C17 -65.0(7) . . . . ?
C8 C11 C12 C17 117.9(6) . . . . ?
N3 C11 C12 C13 110.8(6) . . . . ?
C8 C11 C12 C13 -66.3(7) . . . . ?
C17 C12 C13 C14 0.0(9) . . . . ?
C11 C12 C13 C14 -175.8(6) . . . . ?
C12 C13 C14 C15 -0.9(10) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C13 C14 C15 Cl2 179.1(5) . . . . ?
C14 C15 C16 C17 1.8(10) . . . . ?
Cl2 C15 C16 C17 -177.3(5) . . . . ?
C13 C12 C17 C16 1.7(9) . . . . ?
C11 C12 C17 C16 177.5(5) . . . . ?
C15 C16 C17 C12 -2.6(9) . . . . ?
Cd1 O2 C18 N4 -10.0(7) . . . . ?
Cd1 O2 C18 C19 169.8(4) . . . . ?
N3 N4 C18 O2 1.2(8) . . . . ?
N3 N4 C18 C19 -178.5(4) . . . . ?
O2 C18 C19 C20 162.9(6) . . . . ?
N4 C18 C19 C20 -17.3(8) . . . . ?
O2 C18 C19 S1 -18.2(7) . . . . ?
N4 C18 C19 S1 161.6(4) . . . . ?
C22 S1 C19 C20 -0.1(5) . . . . ?
C22 S1 C19 C18 -179.2(5) . . . . ?
C18 C19 C20 C21 179.5(5) . . . . ?
S1 C19 C20 C21 0.5(6) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C20 C21 C22 S1 0.6(7) . . . . ?
C19 S1 C22 C21 -0.3(5) . . . . ?
C28 C23 C24 C25 -0.9(11) . . . . ?
C23 C24 C25 C26 2.6(11) . . . . ?
C24 C25 C26 C27 -1.6(10) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C26 C27 C28 C23 2.9(9) . . . . ?
C26 C27 C28 N6 -178.8(5) . . . . ?
C24 C23 C28 C27 -1.8(10) . . . . ?
C24 C23 C28 N6 179.9(6) . . . . ?
C29 N6 C28 C27 158.8(6) . . . . ?
N5 N6 C28 C27 -18.7(8) . . . . ?
C29 N6 C28 C23 -22.9(9) . . . . ?
N5 N6 C28 C23 159.6(6) . . . . ?
N5 N6 C29 O3 177.4(5) . . . . ?
C28 N6 C29 O3 -0.3(9) . . . . ?
N5 N6 C29 C30 -2.3(6) . . . . ?
C28 N6 C29 C30 179.9(5) . . . . ?
O3 C29 C30 C31 -177.8(6) . . . . ?
N6 C29 C30 C31 1.9(6) . . . . ?
O3 C29 C30 C33 4.9(10) . . . . ?
N6 C29 C30 C33 -175.4(5) . . . . ?
N6 N5 C31 C30 -0.5(6) . . . . ?
N6 N5 C31 C32 -176.6(5) . . . . ?
C29 C30 C31 N5 -0.9(6) . . . . ?
C33 C30 C31 N5 176.4(5) . . . . ?
C29 C30 C31 C32 174.8(6) . . . . ?
C33 C30 C31 C32 -7.9(10) . . . . ?
N8 N7 C33 C30 -1.4(8) . . . . ?
Cd1 N7 C33 C30 168.9(4) . . . . ?
N8 N7 C33 C34 -178.0(4) . . . . ?
Cd1 N7 C33 C34 -7.7(7) . . . . ?
C29 C30 C33 N7 -32.0(9) . . . . ?
C31 C30 C33 N7 151.3(6) . . . . ?
C29 C30 C33 C34 144.5(6) . . . . ?
C31 C30 C33 C34 -32.2(8) . . . . ?
N7 C33 C34 C39 -57.4(7) . . . . ?
C30 C33 C34 C39 125.7(6) . . . . ?
N7 C33 C34 C35 122.3(6) . . . . ?
C30 C33 C34 C35 -54.7(7) . . . . ?
C39 C34 C35 C36 -0.7(9) . . . . ?
C33 C34 C35 C36 179.7(5) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C35 C36 C37 C38 -0.3(10) . . . . ?
C35 C36 C37 Cl1 179.8(5) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
Cl1 C37 C38 C39 -179.7(5) . . . . ?
C35 C34 C39 C38 0.8(9) . . . . ?
C33 C34 C39 C38 -179.5(6) . . . . ?
C37 C38 C39 C34 -0.7(10) . . . . ?
Cd1 O4 C40 N8 -10.2(7) . . . . ?
Cd1 O4 C40 C41 170.6(4) . . . . ?
N7 N8 C40 O4 1.3(8) . . . . ?
N7 N8 C40 C41 -179.5(4) . . . . ?
O4 C40 C41 C42 161.7(5) . . . . ?
N8 C40 C41 C42 -17.5(8) . . . . ?
O4 C40 C41 S2 -18.0(7) . . . . ?
N8 C40 C41 S2 162.7(4) . . . . ?
C44 S2 C41 C42 0.5(5) . . . . ?
C44 S2 C41 C40 -179.7(4) . . . . ?
C40 C41 C42 C43 179.9(5) . . . . ?
S2 C41 C42 C43 -0.3(6) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C42 C43 C44 S2 0.5(7) . . . . ?
C41 S2 C44 C43 -0.6(5) . . . . ?
C56 N9 C45 C46 1.0(12) . . . . ?
Cd1 N9 C45 C46 -172.1(6) . . . . ?
N9 C45 C46 C47 2.8(14) . . . . ?
C45 C46 C47 C48 -3.3(13) . . . . ?
C46 C47 C48 C56 0.3(11) . . . . ?
C46 C47 C48 C49 178.4(8) . . . . ?
C47 C48 C49 C50 179.6(7) . . . . ?
C56 C48 C49 C50 -2.4(10) . . . . ?
C48 C49 C50 C51 -0.4(11) . . . . ?
C49 C50 C51 C55 1.6(10) . . . . ?
C49 C50 C51 C52 -177.8(7) . . . . ?
C55 C51 C52 C53 0.6(10) . . . . ?
C50 C51 C52 C53 -180.0(7) . . . . ?
C51 C52 C53 C54 1.1(11) . . . . ?
C55 N10 C54 C53 1.5(9) . . . . ?
Cd1 N10 C54 C53 165.9(5) . . . . ?
C52 C53 C54 N10 -2.3(11) . . . . ?
C54 N10 C55 C51 0.4(8) . . . . ?
Cd1 N10 C55 C51 -165.7(4) . . . . ?
C54 N10 C55 C56 179.7(5) . . . . ?
Cd1 N10 C55 C56 13.6(6) . . . . ?
C52 C51 C55 N10 -1.4(9) . . . . ?
C50 C51 C55 N10 179.2(6) . . . . ?
C52 C51 C55 C56 179.2(6) . . . . ?
C50 C51 C55 C56 -0.2(9) . . . . ?
C45 N9 C56 C48 -4.2(9) . . . . ?
Cd1 N9 C56 C48 169.7(5) . . . . ?
C45 N9 C56 C55 177.4(6) . . . . ?
Cd1 N9 C56 C55 -8.7(7) . . . . ?
C47 C48 C56 N9 3.6(9) . . . . ?
C49 C48 C56 N9 -174.6(6) . . . . ?
C47 C48 C56 C55 -178.0(6) . . . . ?
C49 C48 C56 C55 3.8(9) . . . . ?
N10 C55 C56 N9 -3.4(8) . . . . ?
C51 C55 C56 N9 176.0(5) . . . . ?
N10 C55 C56 C48 178.1(5) . . . . ?
C51 C55 C56 C48 -2.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.160
