# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_BV
_database_code_depnum_ccdc_archive 'CCDC 1823647'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;

_vrf_PLAT306_BV                  
;
RESPONSE: It's a water molecule in which the hydrogen atom 
positions have not been located.      


;
_vrf_PLAT430_BV                  
;
RESPONSE: It's a hydrogen bond between water and a carbonyl 
or between two water molecules.     
;


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.780 0.139 0.015 1559 554 ' '
2 0.785 -0.134 0.515 1559 554 ' '
3 0.450 0.251 0.369 10 3 ' '
4 0.950 0.249 0.869 10 3 ' '
5 0.950 0.751 0.369 10 3 ' '
6 0.450 0.749 0.869 10 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Another sixty water in the unit cell.
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H98 Cd2 Cl8 N50 O36'
_chemical_formula_weight         2964.58

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.637(11)
_cell_length_b                   16.148(7)
_cell_length_c                   35.826(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.719(6)
_cell_angle_gamma                90
_cell_volume                     14697(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40892
_cell_measurement_theta_min      0.57
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             6032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
SADABS
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40079
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         26.125
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             19604
_reflns_number_gt                13326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.974

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19604
_refine_ls_number_parameters     1616
_refine_ls_number_restraints     1671
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.52280(2) 0.05194(4) 0.80959(2) 0.0573(2) Uani 1 1 d . . . . .
Cd1 Cd 0.84171(3) 0.05132(5) 0.76906(2) 0.0651(2) Uani 1 1 d . . . . .
Cl6 Cl 0.50373(8) 0.17147(12) 0.85173(6) 0.0429(5) Uani 1 1 d . . . . .
Cl3 Cl 0.74948(9) 0.03811(14) 0.77920(8) 0.0559(6) Uani 1 1 d . . . . .
Cl7 Cl 0.47395(9) -0.07040(13) 0.82780(7) 0.0518(6) Uani 1 1 d . . . . .
Cl8 Cl 0.50663(10) 0.10464(19) 0.74267(7) 0.0694(7) Uani 1 1 d . . . . .
Cl1 Cl 0.87082(9) -0.08805(15) 0.74927(9) 0.0675(7) Uani 1 1 d . . . . .
Cl5 Cl 0.62002(9) 0.02956(15) 0.81958(9) 0.0647(7) Uani 1 1 d . . . . .
Cl4 Cl 0.89733(10) 0.1058(2) 0.82573(10) 0.0883(10) Uani 1 1 d . . . . .
Cl2 Cl 0.85227(12) 0.1491(2) 0.71690(10) 0.0871(9) Uani 1 1 d . . . . .
O11 O 0.1136(3) 0.8445(4) 0.71126(19) 0.0658(19) Uani 1 1 d . . . . .
O22 O 0.4856(3) 0.2484(4) 0.5007(2) 0.0712(19) Uani 1 1 d . . . . .
N43 N 0.0341(3) 1.1403(5) 0.7323(2) 0.0546(18) Uani 1 1 d . . . . .
O6 O 0.1279(3) 1.2571(4) 0.8635(2) 0.0655(18) Uani 1 1 d . . . . .
N40 N 0.2708(3) 1.2773(5) 0.7687(2) 0.0549(19) Uani 1 1 d . . . . .
O1 O 0.0449(3) 1.1015(5) 0.8575(2) 0.072(2) Uani 1 1 d . . . . .
O8 O 0.2967(3) 1.1866(4) 0.7254(2) 0.0676(18) Uani 1 1 d . . . . .
O9 O 0.2479(3) 0.8116(4) 0.7361(2) 0.0625(18) Uani 1 1 d . . . . .
O5 O 0.2635(3) 1.2179(5) 0.8891(2) 0.0706(19) Uani 1 1 d . . . . .
O13 O 0.6355(3) -0.0874(5) 0.4373(2) 0.080(2) Uani 1 1 d . . . . .
O21 O 0.4395(3) 0.0408(5) 0.4993(2) 0.074(2) Uani 1 1 d . . . . .
N10 N 0.5545(3) -0.1257(5) 0.4505(2) 0.0589(19) Uani 1 1 d . . . . .
N39 N 0.3420(3) 1.2022(5) 0.7840(2) 0.059(2) Uani 1 1 d . . . . .
N50 N 0.2412(3) 0.0227(5) 0.6832(2) 0.0533(18) Uani 1 1 d . . . . .
N7 N 0.6422(3) 0.2361(5) 0.4573(2) 0.0564(19) Uani 1 1 d . . . . .
N20 N 0.6180(3) 0.3387(5) 0.5368(2) 0.063(2) Uani 1 1 d . . . . .
N34 N 0.1664(3) 1.3147(4) 0.8151(2) 0.0515(17) Uani 1 1 d . . . . .
N28 N 0.2058(3) 0.7708(5) 0.8516(2) 0.063(2) Uani 1 1 d . . . . .
N35 N 0.2602(3) 1.2978(5) 0.8363(2) 0.0565(19) Uani 1 1 d . . . . .
O12 O 0.0672(3) 1.0505(4) 0.6911(2) 0.0642(17) Uani 1 1 d . . . . .
O24 O 0.5873(3) 0.1782(4) 0.65820(19) 0.0621(17) Uani 1 1 d . . . . .
N26 N 0.3395(3) 0.9334(5) 0.8619(2) 0.061(2) Uani 1 1 d . . . . .
O23 O 0.5624(3) 0.3186(4) 0.5825(2) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.3799(3) 1.0026(5) 0.9150(2) 0.074(2) Uani 1 1 d . . . . .
N29 N 0.1132(3) 0.8021(5) 0.8348(2) 0.061(2) Uani 1 1 d . . . . .
O10 O 0.1568(3) 1.2174(4) 0.69748(19) 0.0659(18) Uani 1 1 d . . . . .
N42 N 0.0970(3) 1.2536(5) 0.7384(2) 0.0547(19) Uani 1 1 d . . . . .
O19 O 0.5493(3) -0.0791(5) 0.6903(2) 0.081(2) Uani 1 1 d . . . . .
C53 C 0.0882(4) 0.7693(6) 0.7989(3) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.075810 0.712390 0.801295 0.067 Uiso 1 1 calc R U . . .
N19 N 0.5644(3) 0.2873(5) 0.4806(2) 0.0596(19) Uani 1 1 d . . . . .
N46 N 0.1185(3) 0.7779(5) 0.7683(2) 0.0559(18) Uani 1 1 d . . . . .
N18 N 0.5164(3) 0.1908(5) 0.4483(2) 0.0589(19) Uani 1 1 d . . . . .
N5 N 0.7320(3) 0.2616(5) 0.5736(2) 0.0594(19) Uani 1 1 d . . . . .
N8 N 0.5972(3) 0.1345(5) 0.4290(2) 0.0538(18) Uani 1 1 d . . . . .
O20 O 0.4666(3) -0.0944(5) 0.5779(2) 0.079(2) Uani 1 1 d . . . . .
N21 N 0.6525(3) 0.3137(4) 0.5962(2) 0.0538(18) Uani 1 1 d . . . . .
N31 N 0.0139(3) 1.0234(6) 0.8041(2) 0.0607(19) Uani 1 1 d . . . . .
N17 N 0.4877(3) 0.0478(5) 0.4496(2) 0.0547(18) Uani 1 1 d . . . . .
N30 N 0.0437(3) 0.8852(5) 0.8190(2) 0.0593(19) Uani 1 1 d . . . . .
O14 O 0.6858(3) 0.1135(5) 0.4455(2) 0.074(2) Uani 1 1 d . . . . .
N44 N 0.0200(3) 1.0039(5) 0.7377(2) 0.0580(19) Uani 1 1 d . . . . .
N47 N 0.2123(3) 0.7488(5) 0.7844(3) 0.0613(19) Uani 1 1 d . . . . .
C82 C 0.3747(4) 0.0670(5) 0.6295(3) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.6528(4) -0.0447(5) 0.6368(3) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.655961 0.003643 0.620756 0.065 Uiso 1 1 calc R U . . .
N27 N 0.2888(3) 0.8092(5) 0.8608(3) 0.066(2) Uani 1 1 d . . . . .
C36 C 0.6376(4) 0.0352(6) 0.6969(3) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.607231 0.053863 0.708066 0.071 Uiso 1 1 calc R U . . .
H36B H 0.662478 0.010181 0.716447 0.071 Uiso 1 1 calc R U . . .
N23 N 0.6618(3) 0.1042(5) 0.6799(2) 0.062(2) Uani 1 1 d . . . . .
N49 N 0.4653(3) 0.1087(5) 0.5973(3) 0.063(2) Uani 1 1 d . . . . .
N15 N 0.4933(3) -0.1706(5) 0.5286(2) 0.065(2) Uani 1 1 d . . . . .
O17 O 0.7482(3) -0.1995(5) 0.6363(2) 0.086(2) Uani 1 1 d . . . . .
N2 N 0.7044(3) -0.0809(5) 0.6498(2) 0.059(2) Uani 1 1 d . . . . .
O16 O 0.7841(3) 0.0570(5) 0.6045(3) 0.089(2) Uani 1 1 d . . . . .
N48 N 0.2953(3) 0.7902(5) 0.7946(2) 0.0605(19) Uani 1 1 d . . . . .
O7 O 0.3852(3) 0.9700(4) 0.7478(2) 0.0641(18) Uani 1 1 d . . . . .
O3 O 0.2299(3) 0.8638(5) 0.8988(2) 0.080(2) Uani 1 1 d . . . . .
N25 N 0.3508(3) 1.0688(5) 0.8595(2) 0.059(2) Uani 1 1 d . . . . .
C81 C 0.3296(4) 0.0503(5) 0.6475(3) 0.049(2) Uani 1 1 d . . . . .
N33 N 0.0840(3) 1.2781(5) 0.8037(2) 0.0547(19) Uani 1 1 d . . . . .
N32 N 0.0249(3) 1.1600(5) 0.7985(2) 0.0561(19) Uani 1 1 d . . . . .
N24 N 0.6211(4) -0.0265(5) 0.6662(3) 0.065(2) Uani 1 1 d . . . . .
N38 N 0.3558(3) 1.0553(5) 0.7916(3) 0.062(2) Uani 1 1 d . . . . .
N22 N 0.6705(3) 0.2237(4) 0.6513(2) 0.0574(19) Uani 1 1 d . . . . .
O18 O 0.6613(3) -0.2106(5) 0.5159(3) 0.088(2) Uani 1 1 d . . . . .
C69 C 0.0982(4) 0.8313(5) 0.7409(3) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.0931(3) 0.9033(5) 0.8768(2) 0.089(2) Uani 1 1 d . . . . .
N14 N 0.5282(3) -0.1992(5) 0.5861(2) 0.068(2) Uani 1 1 d . . . . .
N36 N 0.3274(3) 1.2109(5) 0.8510(2) 0.061(2) Uani 1 1 d . . . . .
N41 N 0.1775(3) 1.3062(5) 0.7493(2) 0.0558(19) Uani 1 1 d . . . . .
N4 N 0.7505(3) 0.1741(5) 0.6285(2) 0.063(2) Uani 1 1 d . . . . .
N37 N 0.3367(3) 0.9228(5) 0.7932(2) 0.0597(19) Uani 1 1 d . . . . .
C57 C 0.0946(4) 1.3112(6) 0.7683(3) 0.055(2) Uani 1 1 d . . . . .
H57 H 0.070294 1.356604 0.760216 0.066 Uiso 1 1 calc R U . . .
N45 N 0.0531(3) 0.8656(5) 0.7531(2) 0.0572(18) Uani 1 1 d . . . . .
C60 C 0.3410(4) 1.2568(6) 0.8174(3) 0.059(2) Uani 1 1 d . . . . .
H60 H 0.373122 1.289982 0.823008 0.071 Uiso 1 1 calc R U . . .
C61 C 0.3627(4) 0.9813(7) 0.7754(3) 0.055(2) Uani 1 1 d . . . . .
C30 C 0.4735(4) 0.1321(6) 0.4384(3) 0.057(2) Uani 1 1 d . . . . .
H30A H 0.443531 0.149033 0.450446 0.069 Uiso 1 1 calc R U . . .
H30B H 0.463028 0.133663 0.411393 0.069 Uiso 1 1 calc R U . . .
N9 N 0.5630(3) -0.0076(5) 0.4212(2) 0.0563(19) Uani 1 1 d . . . . .
C65 C 0.1455(4) 1.2528(5) 0.7256(3) 0.052(2) Uani 1 1 d . . . . .
C50 C 0.3146(3) 0.9552(6) 0.8252(3) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.276868 0.943216 0.822865 0.062 Uiso 1 1 calc R U . . .
N16 N 0.4761(3) -0.0736(5) 0.4748(2) 0.062(2) Uani 1 1 d . . . . .
N1 N 0.6592(3) -0.1770(5) 0.6135(3) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.7489(4) -0.0320(6) 0.6659(4) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.780140 -0.050916 0.655905 0.080 Uiso 1 1 calc R U . . .
H2B H 0.754518 -0.040307 0.692972 0.080 Uiso 1 1 calc R U . . .
N6 N 0.6962(3) 0.2839(5) 0.5147(2) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.7720(4) 0.2321(7) 0.6035(3) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.799950 0.205271 0.592303 0.081 Uiso 1 1 calc R U . . .
H4B H 0.787026 0.279016 0.618039 0.081 Uiso 1 1 calc R U . . .
C40 C 0.1520(5) 0.7569(7) 0.8585(3) 0.070(3) Uani 1 1 d . . . . .
H40A H 0.144232 0.698320 0.855388 0.084 Uiso 1 1 calc R U . . .
H40B H 0.149361 0.771159 0.884447 0.084 Uiso 1 1 calc R U . . .
N11 N 0.5706(4) -0.2200(5) 0.5029(3) 0.071(2) Uani 1 1 d . . . . .
C27 C 0.4934(5) -0.1497(7) 0.5642(3) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.6975(4) 0.3310(6) 0.5768(3) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.717104 0.379466 0.587505 0.069 Uiso 1 1 calc R U . . .
N12 N 0.6085(4) -0.2440(5) 0.5619(3) 0.073(2) Uani 1 1 d . . . . .
N3 N 0.7416(3) 0.0553(5) 0.6581(3) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.5758(4) 0.3577(5) 0.5065(3) 0.060(2) Uani 1 1 d . . . . .
H32A H 0.585826 0.405199 0.492509 0.072 Uiso 1 1 calc R U . . .
H32B H 0.544230 0.372100 0.517232 0.072 Uiso 1 1 calc R U . . .
C55 C -0.0086(4) 1.0393(6) 0.7669(3) 0.059(2) Uani 1 1 d . . . . .
H55 H -0.045984 1.024656 0.762709 0.071 Uiso 1 1 calc R U . . .
C51 C 0.2880(4) 0.7529(6) 0.8300(3) 0.066(2) Uani 1 1 d . . . . .
H51 H 0.312144 0.706361 0.836212 0.079 Uiso 1 1 calc R U . . .
O15 O 0.7587(3) 0.1820(5) 0.5263(2) 0.083(2) Uani 1 1 d . . . . .
C16 C 0.7247(4) 0.1965(6) 0.6603(3) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.745607 0.236480 0.676635 0.072 Uiso 1 1 calc R U . . .
C49 C 0.3238(3) 1.0481(6) 0.8230(3) 0.050(2) Uani 1 1 d . . . . .
H49 H 0.290514 1.078369 0.817563 0.060 Uiso 1 1 calc R U . . .
C59 C 0.2925(4) 1.3093(6) 0.8052(3) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.302338 1.367626 0.803205 0.064 Uiso 1 1 calc R U . . .
C84 C 0.4251(4) 0.0563(6) 0.6496(3) 0.062(2) Uani 1 1 d . . . . .
H84 H 0.429320 0.035523 0.673995 0.074 Uiso 1 1 calc R U . . .
C74 C 0.1643(5) 0.0226(10) 0.7673(4) 0.099(4) Uani 1 1 d . . . . .
H74A H 0.133463 0.048023 0.753219 0.119 Uiso 1 1 calc R U . . .
H74B H 0.157618 -0.036460 0.768094 0.119 Uiso 1 1 calc R U . . .
C75 C 0.2096(4) 0.0357(6) 0.7458(3) 0.055(2) Uani 1 1 d . . . . .
H75A H 0.239487 0.003427 0.757156 0.066 Uiso 1 1 calc R U . . .
H75B H 0.219671 0.093685 0.747117 0.066 Uiso 1 1 calc R U . . .
C71 C 0.2511(4) 0.7871(6) 0.7678(3) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.6220(4) -0.1141(5) 0.6151(3) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.607493 -0.095753 0.589744 0.066 Uiso 1 1 calc R U . . .
N13 N 0.5807(3) -0.1335(5) 0.6372(2) 0.062(2) Uani 1 1 d . . . . .
C38 C 0.3345(4) 0.8518(7) 0.8797(3) 0.077(3) Uani 1 1 d . . . . .
H38A H 0.365823 0.819110 0.878011 0.093 Uiso 1 1 calc R U . . .
H38B H 0.330963 0.859112 0.906098 0.093 Uiso 1 1 calc R U . . .
C83 C 0.3721(4) 0.0968(7) 0.5922(3) 0.066(3) Uani 1 1 d . . . . .
H83 H 0.339272 0.104080 0.577982 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6902(4) 0.2826(7) 0.4733(3) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.720954 0.256795 0.465112 0.080 Uiso 1 1 calc R U . . .
H6B H 0.687998 0.338905 0.463806 0.080 Uiso 1 1 calc R U . . .
C45 C 0.1263(4) 1.2797(6) 0.8311(3) 0.052(2) Uani 1 1 d . . . . .
C88 C 0.5458(4) 0.0667(7) 0.5693(3) 0.065(3) Uani 1 1 d . . . . .
H88A H 0.524988 0.031208 0.551178 0.078 Uiso 1 1 calc R U . . .
H88B H 0.558750 0.033489 0.591147 0.078 Uiso 1 1 calc R U . . .
C63 C 0.3024(4) 1.2179(6) 0.7566(3) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.6347(4) 0.1717(6) 0.6631(3) 0.051(2) Uani 1 1 d . . . . .
C56 C 0.0002(4) 1.1351(6) 0.7616(3) 0.058(2) Uani 1 1 d . . . . .
H56 H -0.033225 1.164114 0.754338 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5589(4) 0.2029(5) 0.4278(3) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.546494 0.219203 0.401729 0.064 Uiso 1 1 calc R U . . .
C44 C 0.0330(4) 1.2449(7) 0.8103(3) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.030155 1.248781 0.836995 0.076 Uiso 1 1 calc R U . . .
H44B H 0.005300 1.278701 0.796925 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2326(4) 1.3216(6) 0.7431(3) 0.061(3) Uani 1 1 d . . . . .
H64A H 0.236670 1.305934 0.717549 0.073 Uiso 1 1 calc R U . . .
H64B H 0.239772 1.380451 0.745748 0.073 Uiso 1 1 calc R U . . .
C46 C 0.2151(4) 1.3433(6) 0.8399(3) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.221521 1.400785 0.834091 0.070 Uiso 1 1 calc R U . . .
H46B H 0.208615 1.340725 0.865896 0.070 Uiso 1 1 calc R U . . .
C54 C 0.0414(4) 0.8312(6) 0.7869(3) 0.060(2) Uani 1 1 d . . . . .
H54 H 0.007770 0.801553 0.782904 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4543(4) -0.1353(7) 0.4977(3) 0.069(3) Uani 1 1 d . . . . .
H28A H 0.439850 -0.180227 0.481551 0.083 Uiso 1 1 calc R U . . .
H28B H 0.425591 -0.110552 0.508843 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5809(4) -0.0802(6) 0.6670(3) 0.054(2) Uani 1 1 d . . . . .
C66 C 0.0517(4) 1.2165(7) 0.7168(3) 0.064(3) Uani 1 1 d . . . . .
H66A H 0.059827 1.205485 0.691607 0.077 Uiso 1 1 calc R U . . .
H66B H 0.023033 1.256070 0.714668 0.077 Uiso 1 1 calc R U . . .
C42 C 0.0047(4) 0.9473(7) 0.8238(4) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.005456 0.959059 0.850421 0.083 Uiso 1 1 calc R U . . .
H42B H -0.030015 0.926133 0.814377 0.083 Uiso 1 1 calc R U . . .
C80 C 0.3248(4) -0.0181(6) 0.6696(3) 0.060(2) Uani 1 1 d . . . . .
H80 H 0.352490 -0.055679 0.673255 0.072 Uiso 1 1 calc R U . . .
C87 C 0.5119(4) 0.1359(7) 0.5808(4) 0.076(3) Uani 1 1 d . . . . .
H87A H 0.533266 0.170574 0.598975 0.091 Uiso 1 1 calc R U . . .
H87B H 0.500414 0.169636 0.558864 0.091 Uiso 1 1 calc R U . . .
C67 C 0.0430(4) 1.0627(6) 0.7178(3) 0.053(2) Uani 1 1 d . . . . .
C34 C 0.6552(5) 0.3071(6) 0.6366(3) 0.065(3) Uani 1 1 d . . . . .
H34A H 0.621150 0.321117 0.643792 0.078 Uiso 1 1 calc R U . . .
H34B H 0.680542 0.347114 0.648355 0.078 Uiso 1 1 calc R U . . .
C76 C 0.1961(4) 0.0110(7) 0.7053(3) 0.065(3) Uani 1 1 d . . . . .
H76A H 0.185519 -0.046754 0.704025 0.079 Uiso 1 1 calc R U . . .
H76B H 0.166387 0.043723 0.693904 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4650(4) 0.0078(7) 0.4768(3) 0.057(2) Uani 1 1 d . . . . .
C68 C 0.0167(4) 0.9162(7) 0.7282(3) 0.064(3) Uani 1 1 d . . . . .
H68A H -0.018900 0.897035 0.729363 0.077 Uiso 1 1 calc R U . . .
H68B H 0.023997 0.909014 0.702512 0.077 Uiso 1 1 calc R U . . .
C58 C 0.1512(4) 1.3435(6) 0.7772(3) 0.056(2) Uani 1 1 d . . . . .
H58 H 0.152515 1.404032 0.775734 0.067 Uiso 1 1 calc R U . . .
C77 C 0.2807(4) -0.0330(6) 0.6865(3) 0.065(3) Uani 1 1 d . . . . .
H77 H 0.278087 -0.081487 0.700142 0.078 Uiso 1 1 calc R U . . .
C70 C 0.1625(4) 0.7238(6) 0.7632(3) 0.066(3) Uani 1 1 d . . . . .
H70A H 0.154335 0.668124 0.770717 0.079 Uiso 1 1 calc R U . . .
H70B H 0.166413 0.722292 0.736655 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5917(4) 0.2730(6) 0.4491(3) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.592611 0.322736 0.433572 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5190(4) 0.2424(6) 0.4787(3) 0.059(2) Uani 1 1 d . . . . .
C33 C 0.6064(5) 0.3217(5) 0.5740(3) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.5878(4) 0.0618(6) 0.4047(3) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.565677 0.078145 0.381789 0.068 Uiso 1 1 calc R U . . .
H8B H 0.621180 0.043460 0.397785 0.068 Uiso 1 1 calc R U . . .
C41 C 0.0849(4) 0.8690(6) 0.8468(3) 0.062(2) Uani 1 1 d . . . . .
C89 C 0.5929(4) 0.1026(7) 0.5516(4) 0.079(3) Uani 1 1 d . . . . .
H89A H 0.617795 0.127317 0.571238 0.094 Uiso 1 1 calc R U . . .
H89B H 0.580349 0.145909 0.533845 0.094 Uiso 1 1 calc R U . . .
C47 C 0.2826(4) 1.2396(6) 0.8617(3) 0.056(2) Uani 1 1 d . . . . .
C86 C 0.4697(4) 0.0779(6) 0.6318(3) 0.066(3) Uani 1 1 d . . . . .
H86 H 0.503188 0.070086 0.644900 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3586(4) 1.0010(6) 0.8821(3) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.5897(4) -0.0747(6) 0.4368(3) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.7629(4) 0.0930(7) 0.6273(3) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.7193(4) 0.1130(6) 0.6809(3) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.737629 0.113738 0.706764 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6719(4) 0.3472(5) 0.5355(3) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.680320 0.402792 0.527217 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2401(5) 0.8194(7) 0.8727(3) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.7321(4) 0.2363(7) 0.5364(3) 0.057(2) Uani 1 1 d . . . . .
C26 C 0.5405(5) -0.1939(7) 0.6269(3) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.509087 -0.178837 0.637625 0.089 Uiso 1 1 calc R U . . .
H26B H 0.552342 -0.247461 0.636906 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6461(4) 0.1580(6) 0.4444(3) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.5070(4) -0.0098(6) 0.4235(3) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.486139 -0.007266 0.398501 0.064 Uiso 1 1 calc R U . . .
C72 C 0.3422(5) 0.8352(7) 0.7871(3) 0.068(3) Uani 1 1 d . . . . .
H72A H 0.372573 0.814649 0.803627 0.082 Uiso 1 1 calc R U . . .
H72B H 0.348166 0.825502 0.761330 0.082 Uiso 1 1 calc R U . . .
C1 C 0.7093(5) -0.1547(7) 0.6323(3) 0.069(3) Uani 1 1 d . . . . .
C22 C 0.5014(4) -0.0961(6) 0.4429(3) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.479388 -0.133969 0.426173 0.066 Uiso 1 1 calc R U . . .
C43 C 0.0287(3) 1.0954(7) 0.8237(3) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.2292(5) 0.7238(7) 0.8230(3) 0.069(2) Uani 1 1 d . . . . .
H52 H 0.225948 0.663853 0.826370 0.083 Uiso 1 1 calc R U . . .
C62 C 0.3779(4) 1.1338(6) 0.7823(3) 0.062(2) Uani 1 1 d . . . . .
H62A H 0.387738 1.130585 0.757129 0.075 Uiso 1 1 calc R U . . .
H62B H 0.409682 1.144123 0.799673 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6500(5) -0.2554(6) 0.5935(3) 0.076(3) Uani 1 1 d . . . . .
H12A H 0.682008 -0.273629 0.584396 0.091 Uiso 1 1 calc R U . . .
H12B H 0.639549 -0.297341 0.610406 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5545(5) -0.2608(6) 0.5638(3) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.548507 -0.318018 0.571280 0.084 Uiso 1 1 calc R U . . .
C79 C 0.2857(4) 0.1060(6) 0.6438(3) 0.060(2) Uani 1 1 d . . . . .
H79 H 0.285951 0.152582 0.628545 0.071 Uiso 1 1 calc R U . . .
C48 C 0.3626(4) 1.1547(6) 0.8725(3) 0.063(3) Uani 1 1 d . . . . .
H48A H 0.358719 1.159392 0.899003 0.076 Uiso 1 1 calc R U . . .
H48B H 0.398617 1.168431 0.869570 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6190(6) -0.2214(7) 0.5258(4) 0.074(3) Uani 1 1 d . . . . .
C10 C 0.5683(5) -0.2104(7) 0.4623(3) 0.072(3) Uani 1 1 d . . . . .
H10A H 0.542263 -0.248258 0.449651 0.087 Uiso 1 1 calc R U . . .
H10B H 0.602162 -0.224524 0.454823 0.087 Uiso 1 1 calc R U . . .
C78 C 0.2446(4) 0.0918(7) 0.6620(3) 0.063(2) Uani 1 1 d . . . . .
H78 H 0.217444 0.130303 0.660162 0.076 Uiso 1 1 calc R U . . .
C85 C 0.4161(4) 0.1152(7) 0.5763(3) 0.069(3) Uani 1 1 d . . . . .
H85 H 0.413082 0.132092 0.551278 0.083 Uiso 1 1 calc R U . . .
C73 C 0.1698(6) 0.0547(11) 0.8064(4) 0.109(5) Uani 1 1 d . . . . .
H73A H 0.138409 0.042652 0.817281 0.164 Uiso 1 1 calc R U . . .
H73B H 0.199417 0.028773 0.821131 0.164 Uiso 1 1 calc R U . . .
H73C H 0.175175 0.113562 0.806202 0.164 Uiso 1 1 calc R U . . .
C23 C 0.5272(5) -0.2406(7) 0.5225(3) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.507061 -0.287772 0.510943 0.089 Uiso 1 1 calc R U . . .
C90 C 0.6216(6) 0.0344(10) 0.5307(4) 0.108(5) Uani 1 1 d . . . . .
H90A H 0.650457 0.058863 0.520157 0.162 Uiso 1 1 calc R U . . .
H90B H 0.634684 -0.008068 0.548299 0.162 Uiso 1 1 calc R U . . .
H90C H 0.597263 0.010512 0.510931 0.162 Uiso 1 1 calc R U . . .
O1W O 0.6527(2) 0.5283(4) 0.58870(18) 0.0561(16) Uiso 1 1 d . . . . .
O2W O 0.4314(4) 0.6781(6) 0.4287(3) 0.111(3) Uiso 1 1 d . . . . .
O4W O 0.6525(5) 0.4001(7) 0.3948(4) 0.132(4) Uiso 1 1 d . . . . .
O5W O 0.7926(6) 0.4345(8) 0.5393(4) 0.160(5) Uiso 1 1 d . . . . .
O3W O 0.7279(5) 0.5719(8) 0.5440(4) 0.141(4) Uiso 1 1 d . . . . .
O6W O -0.0118(7) 1.1012(11) 0.9199(6) 0.210(7) Uiso 1 1 d . . . . .
O7W O -0.0409(4) 1.3743(6) 0.7186(3) 0.108(3) Uiso 1 1 d . . . . .
O8W O 0.7439(7) 0.4650(10) 0.4058(5) 0.187(6) Uiso 1 1 d . . . . .
O9W O -0.1006(7) 1.2871(11) 0.6665(5) 0.197(6) Uiso 1 1 d . . . . .
O10W O 0.3615(8) 1.4287(12) 0.8696(6) 0.217(7) Uiso 1 1 d . . . . .
O11W O 0.3609(8) 1.2720(14) 0.6716(7) 0.243(9) Uiso 1 1 d . . . . .
O12W O 0.4969(9) 0.2868(15) 0.6496(7) 0.270(10) Uiso 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
Cd2 Cl7 2.473(2) . ?
Cd2 Cl5 2.496(3) . ?
Cd2 Cl8 2.525(3) . ?
Cd2 Cl6 2.538(2) . ?
Cd1 Cl3 2.450(3) . ?
Cd1 Cl4 2.480(3) . ?
Cd1 Cl2 2.489(3) . ?
Cd1 Cl1 2.503(3) . ?
O11 C69 1.202(11) . ?
O22 C31 1.246(12) . ?
N43 C67 1.387(12) . ?
N43 C66 1.447(14) . ?
N43 C56 1.452(12) . ?
O6 C45 1.212(11) . ?
N40 C63 1.364(13) . ?
N40 C64 1.437(13) . ?
N40 C59 1.446(13) . ?
O1 C43 1.229(12) . ?
O8 C63 1.218(11) . ?
O9 C71 1.194(12) . ?
O5 C47 1.206(12) . ?
O13 C9 1.191(12) . ?
O21 C29 1.225(12) . ?
N10 C9 1.361(13) . ?
N10 C22 1.434(12) . ?
N10 C10 1.460(13) . ?
N39 C63 1.338(13) . ?
N39 C62 1.446(13) . ?
N39 C60 1.488(13) . ?
N50 C77 1.348(12) . ?
N50 C78 1.359(13) . ?
N50 C76 1.497(12) . ?
N7 C7 1.353(13) . ?
N7 C19 1.420(13) . ?
N7 C6 1.488(12) . ?
N20 C18 1.395(13) . ?
N20 C33 1.430(13) . ?
N20 C32 1.458(12) . ?
N34 C45 1.365(13) . ?
N34 C58 1.438(13) . ?
N34 C46 1.503(12) . ?
N28 C39 1.336(14) . ?
N28 C40 1.450(14) . ?
N28 C52 1.468(14) . ?
N35 C47 1.379(13) . ?
N35 C46 1.391(12) . ?
N35 C59 1.485(13) . ?
O12 C67 1.224(12) . ?
O24 C35 1.209(11) . ?
N26 C37 1.365(13) . ?
N26 C50 1.425(12) . ?
N26 C38 1.476(14) . ?
O23 C33 1.209(12) . ?
O4 C37 1.229(11) . ?
N29 C41 1.401(13) . ?
N29 C40 1.419(13) . ?
N29 C53 1.458(13) . ?
O10 C65 1.227(11) . ?
N42 C65 1.380(12) . ?
N42 C57 1.429(12) . ?
N42 C66 1.436(12) . ?
O19 C25 1.239(12) . ?
C53 N46 1.434(12) . ?
C53 C54 1.577(14) . ?
N19 C31 1.365(13) . ?
N19 C19 1.424(13) . ?
N19 C32 1.471(12) . ?
N46 C69 1.356(12) . ?
N46 C70 1.457(12) . ?
N18 C31 1.363(13) . ?
N18 C20 1.410(12) . ?
N18 C30 1.458(12) . ?
N5 C5 1.395(13) . ?
N5 C17 1.440(13) . ?
N5 C4 1.459(13) . ?
N8 C7 1.355(12) . ?
N8 C8 1.460(12) . ?
N8 C20 1.474(12) . ?
O20 C27 1.264(14) . ?
N21 C33 1.338(13) . ?
N21 C34 1.447(12) . ?
N21 C17 1.450(12) . ?
N31 C43 1.385(13) . ?
N31 C55 1.402(13) . ?
N31 C42 1.452(14) . ?
N17 C29 1.364(13) . ?
N17 C30 1.452(12) . ?
N17 C21 1.453(12) . ?
N30 C41 1.378(14) . ?
N30 C54 1.437(13) . ?
N30 C42 1.443(13) . ?
O14 C7 1.242(12) . ?
N44 C67 1.368(14) . ?
N44 C68 1.456(13) . ?
N44 C55 1.470(13) . ?
N47 C71 1.374(13) . ?
N47 C70 1.450(13) . ?
N47 C52 1.450(14) . ?
C82 C84 1.403(13) . ?
C82 C83 1.415(14) . ?
C82 C81 1.422(14) . ?
C14 N24 1.445(13) . ?
C14 N2 1.463(12) . ?
C14 C13 1.522(13) . ?
N27 C39 1.382(14) . ?
N27 C51 1.429(14) . ?
N27 C38 1.444(14) . ?
C36 N23 1.448(12) . ?
C36 N24 1.501(13) . ?
N23 C35 1.386(12) . ?
N23 C15 1.477(13) . ?
N49 C86 1.321(14) . ?
N49 C85 1.384(13) . ?
N49 C87 1.470(13) . ?
N15 C27 1.319(14) . ?
N15 C23 1.460(14) . ?
N15 C28 1.501(13) . ?
O17 C1 1.226(12) . ?
N2 C1 1.361(14) . ?
N2 C2 1.442(13) . ?
O16 C3 1.192(13) . ?
N48 C71 1.383(12) . ?
N48 C51 1.439(14) . ?
N48 C72 1.460(14) . ?
O7 C61 1.224(11) . ?
O3 C39 1.235(13) . ?
N25 C37 1.360(13) . ?
N25 C49 1.436(12) . ?
N25 C48 1.481(13) . ?
C81 C80 1.374(13) . ?
C81 C79 1.432(13) . ?
N33 C45 1.362(12) . ?
N33 C57 1.432(13) . ?
N33 C44 1.464(13) . ?
N32 C43 1.374(14) . ?
N32 C44 1.441(13) . ?
N32 C56 1.446(12) . ?
N24 C25 1.349(12) . ?
N38 C61 1.350(13) . ?
N38 C62 1.446(13) . ?
N38 C49 1.483(13) . ?
N22 C35 1.353(12) . ?
N22 C16 1.451(13) . ?
N22 C34 1.479(12) . ?
O18 C11 1.197(14) . ?
C69 N45 1.402(12) . ?
O2 C41 1.201(12) . ?
N14 C27 1.365(14) . ?
N14 C26 1.455(13) . ?
N14 C24 1.491(15) . ?
N36 C47 1.341(13) . ?
N36 C48 1.429(13) . ?
N36 C60 1.496(14) . ?
N41 C65 1.396(12) . ?
N41 C58 1.413(13) . ?
N41 C64 1.480(13) . ?
N4 C3 1.349(14) . ?
N4 C16 1.440(13) . ?
N4 C4 1.453(14) . ?
N37 C61 1.362(14) . ?
N37 C72 1.442(13) . ?
N37 C50 1.445(12) . ?
C57 C58 1.535(14) . ?
N45 C54 1.402(13) . ?
N45 C68 1.453(13) . ?
C60 C59 1.520(13) . ?
N9 C9 1.360(13) . ?
N9 C21 1.451(12) . ?
N9 C8 1.452(12) . ?
C50 C49 1.523(13) . ?
N16 C29 1.349(13) . ?
N16 C22 1.432(13) . ?
N16 C28 1.451(13) . ?
N1 C13 1.400(12) . ?
N1 C1 1.413(13) . ?
N1 C12 1.457(12) . ?
C2 N3 1.445(12) . ?
N6 C5 1.362(13) . ?
N6 C18 1.454(13) . ?
N6 C6 1.472(13) . ?
N11 C11 1.393(15) . ?
N11 C23 1.430(15) . ?
N11 C10 1.459(14) . ?
C17 C18 1.558(13) . ?
N12 C11 1.404(16) . ?
N12 C24 1.420(14) . ?
N12 C12 1.457(13) . ?
N3 C15 1.411(14) . ?
N3 C3 1.429(15) . ?
C55 C56 1.578(14) . ?
C51 C52 1.567(16) . ?
O15 C5 1.195(12) . ?
C16 C15 1.553(14) . ?
C84 C86 1.427(15) . ?
C74 C73 1.485(19) . ?
C74 C75 1.493(16) . ?
C75 C76 1.500(15) . ?
C13 N13 1.440(13) . ?
N13 C25 1.372(13) . ?
N13 C26 1.431(12) . ?
C83 C85 1.363(14) . ?
C88 C87 1.506(15) . ?
C88 C89 1.551(15) . ?
C20 C19 1.550(13) . ?
C80 C77 1.374(14) . ?
C89 C90 1.570(19) . ?
C21 C22 1.572(14) . ?
C24 C23 1.585(15) . ?
C79 C78 1.332(14) . ?

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
Cl7 Cd2 Cl5 112.20(8) . . ?
Cl7 Cd2 Cl8 119.68(9) . . ?
Cl5 Cd2 Cl8 102.61(10) . . ?
Cl7 Cd2 Cl6 107.81(8) . . ?
Cl5 Cd2 Cl6 107.05(8) . . ?
Cl8 Cd2 Cl6 106.76(9) . . ?
Cl3 Cd1 Cl4 111.70(10) . . ?
Cl3 Cd1 Cl2 111.78(10) . . ?
Cl4 Cd1 Cl2 106.31(13) . . ?
Cl3 Cd1 Cl1 107.11(8) . . ?
Cl4 Cd1 Cl1 112.99(10) . . ?
Cl2 Cd1 Cl1 106.93(12) . . ?
C67 N43 C66 123.3(9) . . ?
C67 N43 C56 111.3(8) . . ?
C66 N43 C56 125.1(8) . . ?
C63 N40 C64 122.1(9) . . ?
C63 N40 C59 111.4(8) . . ?
C64 N40 C59 123.0(8) . . ?
C9 N10 C22 112.9(8) . . ?
C9 N10 C10 121.7(9) . . ?
C22 N10 C10 123.6(8) . . ?
C63 N39 C62 122.6(9) . . ?
C63 N39 C60 112.7(8) . . ?
C62 N39 C60 124.4(8) . . ?
C77 N50 C78 119.4(9) . . ?
C77 N50 C76 119.6(9) . . ?
C78 N50 C76 120.8(8) . . ?
C7 N7 C19 115.3(8) . . ?
C7 N7 C6 120.4(8) . . ?
C19 N7 C6 123.6(9) . . ?
C18 N20 C33 112.3(8) . . ?
C18 N20 C32 126.4(9) . . ?
C33 N20 C32 120.6(9) . . ?
C45 N34 C58 113.9(8) . . ?
C45 N34 C46 119.4(8) . . ?
C58 N34 C46 123.8(8) . . ?
C39 N28 C40 124.3(9) . . ?
C39 N28 C52 113.5(9) . . ?
C40 N28 C52 121.8(9) . . ?
C47 N35 C46 125.1(9) . . ?
C47 N35 C59 110.9(8) . . ?
C46 N35 C59 123.9(8) . . ?
C37 N26 C50 112.1(8) . . ?
C37 N26 C38 122.0(9) . . ?
C50 N26 C38 124.3(8) . . ?
C41 N29 C40 124.3(9) . . ?
C41 N29 C53 111.5(8) . . ?
C40 N29 C53 122.0(9) . . ?
C65 N42 C57 112.8(8) . . ?
C65 N42 C66 121.2(8) . . ?
C57 N42 C66 124.1(8) . . ?
N46 C53 N29 114.9(8) . . ?
N46 C53 C54 101.6(8) . . ?
N29 C53 C54 103.8(8) . . ?
C31 N19 C19 112.3(8) . . ?
C31 N19 C32 122.6(9) . . ?
C19 N19 C32 123.2(8) . . ?
C69 N46 C53 114.8(8) . . ?
C69 N46 C70 121.3(9) . . ?
C53 N46 C70 123.1(9) . . ?
C31 N18 C20 111.9(8) . . ?
C31 N18 C30 123.1(9) . . ?
C20 N18 C30 125.0(8) . . ?
C5 N5 C17 112.7(8) . . ?
C5 N5 C4 120.8(9) . . ?
C17 N5 C4 125.0(9) . . ?
C7 N8 C8 122.5(8) . . ?
C7 N8 C20 112.3(8) . . ?
C8 N8 C20 121.9(7) . . ?
C33 N21 C34 121.4(9) . . ?
C33 N21 C17 113.2(8) . . ?
C34 N21 C17 124.0(8) . . ?
C43 N31 C55 112.3(9) . . ?
C43 N31 C42 120.9(9) . . ?
C55 N31 C42 123.0(9) . . ?
C29 N17 C30 121.8(9) . . ?
C29 N17 C21 111.8(8) . . ?
C30 N17 C21 121.1(8) . . ?
C41 N30 C54 114.1(8) . . ?
C41 N30 C42 121.4(9) . . ?
C54 N30 C42 124.3(9) . . ?
C67 N44 C68 124.6(8) . . ?
C67 N44 C55 113.0(8) . . ?
C68 N44 C55 121.7(9) . . ?
C71 N47 C70 122.5(9) . . ?
C71 N47 C52 113.3(9) . . ?
C70 N47 C52 123.4(9) . . ?
C84 C82 C83 116.7(9) . . ?
C84 C82 C81 119.6(9) . . ?
C83 C82 C81 123.7(8) . . ?
N24 C14 N2 115.0(8) . . ?
N24 C14 C13 102.6(8) . . ?
N2 C14 C13 104.7(7) . . ?
C39 N27 C51 113.2(9) . . ?
C39 N27 C38 120.6(10) . . ?
C51 N27 C38 126.2(10) . . ?
N23 C36 N24 107.3(8) . . ?
C35 N23 C36 124.8(8) . . ?
C35 N23 C15 112.0(8) . . ?
C36 N23 C15 123.1(8) . . ?
C86 N49 C85 119.6(9) . . ?
C86 N49 C87 121.1(9) . . ?
C85 N49 C87 119.3(9) . . ?
C27 N15 C23 114.9(9) . . ?
C27 N15 C28 122.0(10) . . ?
C23 N15 C28 122.2(9) . . ?
C1 N2 C2 123.2(9) . . ?
C1 N2 C14 109.7(8) . . ?
C2 N2 C14 122.7(7) . . ?
C71 N48 C51 114.0(9) . . ?
C71 N48 C72 120.6(9) . . ?
C51 N48 C72 125.2(9) . . ?
C37 N25 C49 111.7(8) . . ?
C37 N25 C48 124.0(8) . . ?
C49 N25 C48 123.8(8) . . ?
C80 C81 C82 123.7(8) . . ?
C80 C81 C79 115.3(9) . . ?
C82 C81 C79 121.0(8) . . ?
C45 N33 C57 113.8(8) . . ?
C45 N33 C44 122.1(9) . . ?
C57 N33 C44 124.1(8) . . ?
C43 N32 C44 122.4(8) . . ?
C43 N32 C56 111.9(8) . . ?
C44 N32 C56 124.1(8) . . ?
C25 N24 C14 113.0(8) . . ?
C25 N24 C36 123.4(9) . . ?
C14 N24 C36 122.5(8) . . ?
C61 N38 C62 126.8(9) . . ?
C61 N38 C49 112.0(8) . . ?
C62 N38 C49 121.1(8) . . ?
C35 N22 C16 114.4(8) . . ?
C35 N22 C34 121.2(9) . . ?
C16 N22 C34 123.6(8) . . ?
O11 C69 N46 127.7(9) . . ?
O11 C69 N45 126.0(10) . . ?
N46 C69 N45 106.3(8) . . ?
C27 N14 C26 125.3(11) . . ?
C27 N14 C24 113.1(9) . . ?
C26 N14 C24 121.6(9) . . ?
C47 N36 C48 124.7(9) . . ?
C47 N36 C60 111.1(9) . . ?
C48 N36 C60 123.4(8) . . ?
C65 N41 C58 113.3(8) . . ?
C65 N41 C64 120.6(8) . . ?
C58 N41 C64 126.1(8) . . ?
C3 N4 C16 113.8(9) . . ?
C3 N4 C4 119.8(10) . . ?
C16 N4 C4 125.3(9) . . ?
C61 N37 C72 123.1(9) . . ?
C61 N37 C50 112.9(8) . . ?
C72 N37 C50 122.0(9) . . ?
N42 C57 N33 117.0(8) . . ?
N42 C57 C58 103.9(8) . . ?
N33 C57 C58 103.3(8) . . ?
C54 N45 C69 113.1(8) . . ?
C54 N45 C68 124.0(9) . . ?
C69 N45 C68 121.3(9) . . ?
N39 C60 N36 112.7(8) . . ?
N39 C60 C59 101.6(8) . . ?
N36 C60 C59 103.7(8) . . ?
O7 C61 N38 125.6(10) . . ?
O7 C61 N37 126.0(10) . . ?
N38 C61 N37 108.2(9) . . ?
N17 C30 N18 112.9(7) . . ?
C9 N9 C21 113.8(8) . . ?
C9 N9 C8 124.0(8) . . ?
C21 N9 C8 122.2(8) . . ?
O10 C65 N42 126.8(9) . . ?
O10 C65 N41 127.0(10) . . ?
N42 C65 N41 106.0(8) . . ?
N26 C50 N37 118.0(7) . . ?
N26 C50 C49 103.8(7) . . ?
N37 C50 C49 103.6(8) . . ?
C29 N16 C22 114.4(8) . . ?
C29 N16 C28 122.6(9) . . ?
C22 N16 C28 121.8(9) . . ?
C13 N1 C1 112.1(8) . . ?
C13 N1 C12 125.7(8) . . ?
C1 N1 C12 122.2(9) . . ?
N2 C2 N3 112.4(8) . . ?
C5 N6 C18 114.0(8) . . ?
C5 N6 C6 122.6(9) . . ?
C18 N6 C6 122.3(8) . . ?
N4 C4 N5 112.1(8) . . ?
N29 C40 N28 115.1(9) . . ?
C11 N11 C23 113.5(10) . . ?
C11 N11 C10 120.2(11) . . ?
C23 N11 C10 125.7(10) . . ?
O20 C27 N15 128.7(11) . . ?
O20 C27 N14 122.7(10) . . ?
N15 C27 N14 108.7(11) . . ?
N5 C17 N21 115.1(7) . . ?
N5 C17 C18 103.9(8) . . ?
N21 C17 C18 102.9(8) . . ?
C11 N12 C24 113.8(9) . . ?
C11 N12 C12 122.5(11) . . ?
C24 N12 C12 123.5(10) . . ?
C15 N3 C3 113.1(9) . . ?
C15 N3 C2 125.7(10) . . ?
C3 N3 C2 120.8(10) . . ?
N20 C32 N19 111.8(7) . . ?
N31 C55 N44 115.1(8) . . ?
N31 C55 C56 104.3(8) . . ?
N44 C55 C56 101.7(8) . . ?
N27 C51 N48 115.2(8) . . ?
N27 C51 C52 103.2(8) . . ?
N48 C51 C52 102.7(8) . . ?
N4 C16 N22 115.3(8) . . ?
N4 C16 C15 103.8(8) . . ?
N22 C16 C15 102.9(8) . . ?
N25 C49 N38 115.2(8) . . ?
N25 C49 C50 103.9(7) . . ?
N38 C49 C50 102.8(7) . . ?
N40 C59 N35 116.5(7) . . ?
N40 C59 C60 105.2(8) . . ?
N35 C59 C60 103.4(8) . . ?
C82 C84 C86 118.7(10) . . ?
C73 C74 C75 117.2(11) . . ?
C74 C75 C76 111.5(8) . . ?
O9 C71 N47 126.7(9) . . ?
O9 C71 N48 126.4(10) . . ?
N47 C71 N48 106.9(9) . . ?
N1 C13 N13 114.8(8) . . ?
N1 C13 C14 104.2(8) . . ?
N13 C13 C14 104.4(8) . . ?
C25 N13 C26 123.8(9) . . ?
C25 N13 C13 111.5(8) . . ?
C26 N13 C13 124.3(8) . . ?
N27 C38 N26 109.6(8) . . ?
C85 C83 C82 122.2(9) . . ?
N6 C6 N7 111.2(8) . . ?
O6 C45 N33 127.3(10) . . ?
O6 C45 N34 126.6(9) . . ?
N33 C45 N34 106.1(8) . . ?
C87 C88 C89 110.1(9) . . ?
O8 C63 N39 125.6(10) . . ?
O8 C63 N40 125.4(9) . . ?
N39 C63 N40 108.9(9) . . ?
O24 C35 N22 127.7(9) . . ?
O24 C35 N23 124.5(9) . . ?
N22 C35 N23 107.6(9) . . ?
N32 C56 N43 114.4(7) . . ?
N32 C56 C55 102.4(8) . . ?
N43 C56 C55 104.6(7) . . ?
N18 C20 N8 116.0(7) . . ?
N18 C20 C19 104.4(8) . . ?
N8 C20 C19 102.6(7) . . ?
N32 C44 N33 113.5(8) . . ?
N40 C64 N41 113.8(8) . . ?
N35 C46 N34 114.7(8) . . ?
N45 C54 N30 117.4(9) . . ?
N45 C54 C53 104.1(8) . . ?
N30 C54 C53 102.7(8) . . ?
N16 C28 N15 114.2(8) . . ?
O19 C25 N24 125.1(10) . . ?
O19 C25 N13 126.9(9) . . ?
N24 C25 N13 108.0(9) . . ?
N42 C66 N43 114.9(8) . . ?
N30 C42 N31 111.7(9) . . ?
C81 C80 C77 122.5(9) . . ?
N49 C87 C88 114.7(9) . . ?
O12 C67 N44 126.5(9) . . ?
O12 C67 N43 124.4(10) . . ?
N44 C67 N43 109.1(9) . . ?
N21 C34 N22 113.4(8) . . ?
N50 C76 C75 112.4(8) . . ?
O21 C29 N16 126.6(10) . . ?
O21 C29 N17 125.5(10) . . ?
N16 C29 N17 108.0(9) . . ?
N45 C68 N44 113.0(8) . . ?
N41 C58 N34 115.8(7) . . ?
N41 C58 C57 103.8(8) . . ?
N34 C58 C57 102.4(8) . . ?
N50 C77 C80 119.9(9) . . ?
N47 C70 N46 114.2(8) . . ?
N7 C19 N19 115.8(8) . . ?
N7 C19 C20 102.4(8) . . ?
N19 C19 C20 102.6(8) . . ?
O22 C31 N18 126.1(9) . . ?
O22 C31 N19 125.4(10) . . ?
N18 C31 N19 108.4(10) . . ?
O23 C33 N21 128.9(10) . . ?
O23 C33 N20 124.0(10) . . ?
N21 C33 N20 107.1(9) . . ?
N9 C8 N8 115.1(8) . . ?
O2 C41 N30 125.8(10) . . ?
O2 C41 N29 126.4(10) . . ?
N30 C41 N29 107.6(9) . . ?
C88 C89 C90 111.9(11) . . ?
O5 C47 N36 126.0(10) . . ?
O5 C47 N35 123.9(10) . . ?
N36 C47 N35 110.1(10) . . ?
N49 C86 C84 122.5(10) . . ?
O4 C37 N25 124.3(10) . . ?
O4 C37 N26 127.4(10) . . ?
N25 C37 N26 108.3(8) . . ?
O13 C9 N9 125.7(10) . . ?
O13 C9 N10 126.3(10) . . ?
N9 C9 N10 108.0(9) . . ?
O16 C3 N4 128.7(11) . . ?
O16 C3 N3 125.3(11) . . ?
N4 C3 N3 105.9(10) . . ?
N3 C15 N23 113.7(8) . . ?
N3 C15 C16 103.2(9) . . ?
N23 C15 C16 103.0(8) . . ?
N20 C18 N6 116.2(8) . . ?
N20 C18 C17 104.3(8) . . ?
N6 C18 C17 102.4(8) . . ?
O3 C39 N28 125.4(11) . . ?
O3 C39 N27 126.5(11) . . ?
N28 C39 N27 108.0(10) . . ?
O15 C5 N6 127.5(10) . . ?
O15 C5 N5 125.5(10) . . ?
N6 C5 N5 106.9(9) . . ?
N13 C26 N14 110.6(8) . . ?
O14 C7 N7 128.8(9) . . ?
O14 C7 N8 124.1(9) . . ?
N7 C7 N8 107.1(9) . . ?
N9 C21 N17 116.4(7) . . ?
N9 C21 C22 101.4(7) . . ?
N17 C21 C22 102.9(8) . . ?
N37 C72 N48 111.1(8) . . ?
O17 C1 N2 125.9(10) . . ?
O17 C1 N1 125.4(10) . . ?
N2 C1 N1 108.0(9) . . ?
N16 C22 N10 117.0(8) . . ?
N16 C22 C21 101.9(8) . . ?
N10 C22 C21 103.8(7) . . ?
O1 C43 N32 124.7(9) . . ?
O1 C43 N31 127.0(10) . . ?
N32 C43 N31 108.3(8) . . ?
N47 C52 N28 115.1(8) . . ?
N47 C52 C51 103.2(9) . . ?
N28 C52 C51 102.0(8) . . ?
N38 C62 N39 112.8(8) . . ?
N12 C12 N1 109.1(8) . . ?
N12 C24 N14 114.3(8) . . ?
N12 C24 C23 103.1(9) . . ?
N14 C24 C23 100.8(9) . . ?
C78 C79 C81 120.6(10) . . ?
N36 C48 N25 109.8(7) . . ?
O18 C11 N11 126.5(12) . . ?
O18 C11 N12 127.1(12) . . ?
N11 C11 N12 106.2(11) . . ?
N11 C10 N10 111.3(9) . . ?
C79 C78 N50 122.1(10) . . ?
C83 C85 N49 120.1(10) . . ?
N11 C23 N15 114.3(9) . . ?
N11 C23 C24 103.3(9) . . ?
N15 C23 C24 102.4(9) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_HV
_database_code_depnum_ccdc_archive 'CCDC 1823649'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;

_vrf_PLAT306_HV                  
;
RESPONSE: It's a water molecule in which the hydrogen atom 
positions have not been located.      


;
_vrf_PLAT430_HV                  
;
RESPONSE: It's a hydrogen bond between water and a carbonyl 
or between two water molecules.     
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 2(C36 H36 N24 O12), 2(C11 H17 N), 2(Cd Cl4), 19(O) [+ solvent] 
;

_chemical_formula_sum            'C94 H106 Cd2 Cl8 N50 O43'
_chemical_formula_weight         3132.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.0853(19)
_cell_length_b                   24.898(2)
_cell_length_c                   24.780(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.814(2)
_cell_angle_gamma                90
_cell_volume                     13223(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      0.77
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             6384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86705
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15260
_reflns_number_gt                10243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1153P)²+38.4399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15260
_refine_ls_number_parameters     831
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1783
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31086(15) 0.52552(13) 0.59816(15) 0.0538(8) Uani 1 1 d . . . . .
O2 O 0.12472(16) 0.37716(14) 0.65090(16) 0.0603(9) Uani 1 1 d . . . . .
O3 O 0.23101(16) 0.64038(13) 0.62161(15) 0.0563(8) Uani 1 1 d . . . . .
O4 O 0.04716(16) 0.49148(13) 0.67540(15) 0.0574(8) Uani 1 1 d . . . . .
O5 O 0.27586(19) 0.69570(15) 0.75767(18) 0.0727(10) Uani 1 1 d . . . . .
O6 O 0.09596(17) 0.55299(15) 0.82091(16) 0.0629(9) Uani 1 1 d . . . . .
O7 O 0.39298(18) 0.63510(15) 0.86468(17) 0.0682(10) Uani 1 1 d . . . . .
O8 O 0.42223(14) 0.46864(13) 0.72124(14) 0.0512(7) Uani 1 1 d . . . . .
O9 O 0.21542(15) 0.49985(14) 0.93907(14) 0.0553(8) Uani 1 1 d . . . . .
O10 O 0.24751(17) 0.31848(13) 0.76463(15) 0.0590(8) Uani 1 1 d . . . . .
O11 O 0.33683(18) 0.35703(13) 0.94926(14) 0.0603(9) Uani 1 1 d . . . . .
O12 O 0.53203(13) 0.48720(14) 0.90775(14) 0.0553(8) Uani 1 1 d . . . . .
N25 N 0.28093(16) 0.43708(14) 0.59585(15) 0.0446(8) Uani 1 1 d . . . . .
N26 N 0.20892(16) 0.38026(14) 0.62230(15) 0.0429(8) Uani 1 1 d . . . . .
N27 N 0.13372(16) 0.44113(14) 0.58719(16) 0.0445(8) Uani 1 1 d . . . . .
N28 N 0.20772(16) 0.49999(14) 0.56738(15) 0.0431(8) Uani 1 1 d . . . . .
N29 N 0.15319(17) 0.57747(15) 0.58251(15) 0.0454(8) Uani 1 1 d . . . . .
N30 N 0.14100(18) 0.63993(14) 0.64135(17) 0.0490(8) Uani 1 1 d . . . . .
N31 N 0.07800(18) 0.51925(15) 0.60172(18) 0.0510(9) Uani 1 1 d . . . . .
N32 N 0.06936(17) 0.58021(15) 0.66377(16) 0.0464(8) Uani 1 1 d . . . . .
N33 N 0.10116(18) 0.62132(15) 0.75953(16) 0.0498(9) Uani 1 1 d . . . . .
N34 N 0.16305(19) 0.62519(16) 0.85289(16) 0.0517(9) Uani 1 1 d . . . . .
N35 N 0.1711(2) 0.68255(15) 0.73565(17) 0.0532(9) Uani 1 1 d . . . . .
N36 N 0.2335(2) 0.68446(16) 0.82794(18) 0.0573(10) Uani 1 1 d . . . . .
N37 N 0.31748(18) 0.64033(14) 0.90448(17) 0.0519(9) Uani 1 1 d . . . . .
N38 N 0.39026(17) 0.57746(14) 0.93573(15) 0.0440(8) Uani 1 1 d . . . . .
N39 N 0.24706(18) 0.58723(15) 0.93604(16) 0.0503(9) Uani 1 1 d . . . . .
N40 N 0.31866(17) 0.52285(14) 0.96571(15) 0.0437(8) Uani 1 1 d . . . . .
N41 N 0.29147(17) 0.32963(14) 0.69555(15) 0.0459(8) Uani 1 1 d . . . . .
N42 N 0.35269(18) 0.32975(14) 0.78886(15) 0.0465(8) Uani 1 1 d . . . . .
N43 N 0.36160(17) 0.39504(14) 0.67852(15) 0.0437(8) Uani 1 1 d . . . . .
N44 N 0.42805(16) 0.38858(15) 0.76961(15) 0.0440(8) Uani 1 1 d . . . . .
N45 N 0.36425(18) 0.38246(13) 0.87276(15) 0.0453(8) Uani 1 1 d . . . . .
N46 N 0.35535(18) 0.44520(13) 0.93204(15) 0.0449(8) Uani 1 1 d . . . . .
N47 N 0.44763(15) 0.43343(15) 0.85994(15) 0.0435(8) Uani 1 1 d . . . . .
N48 N 0.43650(15) 0.49785(14) 0.91672(15) 0.0421(7) Uani 1 1 d . . . . .
C1 C 0.27057(19) 0.49120(17) 0.58877(16) 0.0406(9) Uani 1 1 d . . . . .
C2 C 0.22333(19) 0.40614(17) 0.57661(17) 0.0410(9) Uani 1 1 d . . . . .
H2 H 0.221403 0.380791 0.545739 0.049 Uiso 1 1 calc R U . . .
C3 C 0.17284(19) 0.45001(16) 0.55432(17) 0.0412(9) Uani 1 1 d . . . . .
H3 H 0.149144 0.446289 0.512506 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1532(2) 0.39759(17) 0.62330(19) 0.0445(9) Uani 1 1 d . . . . .
C5 C 0.1805(2) 0.55138(17) 0.54541(18) 0.0464(10) Uani 1 1 d . . . . .
H5A H 0.148493 0.546503 0.507087 0.056 Uiso 1 1 calc R U . . .
H5B H 0.212430 0.574547 0.541397 0.056 Uiso 1 1 calc R U . . .
C6 C 0.0739(2) 0.46733(19) 0.5742(2) 0.0522(11) Uani 1 1 d . . . . .
H6A H 0.054020 0.471798 0.532487 0.063 Uiso 1 1 calc R U . . .
H6B H 0.047466 0.444123 0.586683 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1804(2) 0.62114(17) 0.61592(18) 0.0451(9) Uani 1 1 d . . . . .
C8 C 0.0899(2) 0.56899(18) 0.57830(19) 0.0466(9) Uani 1 1 d . . . . .
H8 H 0.060145 0.574645 0.538493 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0817(2) 0.61232(18) 0.62072(19) 0.0468(10) Uani 1 1 d . . . . .
H9 H 0.047170 0.636826 0.600798 0.056 Uiso 1 1 calc R U . . .
C10 C 0.06342(19) 0.52662(18) 0.64986(19) 0.0461(9) Uani 1 1 d . . . . .
C11 C 0.1512(3) 0.68952(17) 0.6730(2) 0.0542(11) Uani 1 1 d . . . . .
H11A H 0.112843 0.710202 0.659314 0.065 Uiso 1 1 calc R U . . .
H11B H 0.182665 0.710065 0.664825 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0497(2) 0.6030(2) 0.7082(2) 0.0493(10) Uani 1 1 d . . . . .
H12A H 0.026115 0.576192 0.719798 0.059 Uiso 1 1 calc R U . . .
H12B H 0.022073 0.633099 0.691669 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2315(3) 0.68785(17) 0.7722(2) 0.0552(11) Uani 1 1 d . . . . .
C14 C 0.1287(2) 0.67435(17) 0.7657(2) 0.0501(10) Uani 1 1 d . . . . .
H14 H 0.096806 0.702539 0.756195 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1728(2) 0.67672(18) 0.8304(2) 0.0517(11) Uani 1 1 d . . . . .
H15 H 0.161772 0.706441 0.850653 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1183(2) 0.59490(19) 0.8121(2) 0.0500(10) Uani 1 1 d . . . . .
C17 C 0.2904(3) 0.69053(17) 0.8782(2) 0.0622(13) Uani 1 1 d . . . . .
H17A H 0.320590 0.709801 0.866838 0.075 Uiso 1 1 calc R U . . .
H17B H 0.281788 0.712146 0.906920 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1860(2) 0.6120(2) 0.91426(19) 0.0556(12) Uani 1 1 d . . . . .
H18A H 0.187591 0.644606 0.936149 0.067 Uiso 1 1 calc R U . . .
H18B H 0.156580 0.587835 0.921225 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3695(2) 0.61944(17) 0.89802(19) 0.0474(10) Uani 1 1 d . . . . .
C20 C 0.3051(2) 0.61625(18) 0.95195(19) 0.0502(10) Uani 1 1 d . . . . .
H20 H 0.309370 0.642554 0.982614 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3557(2) 0.57116(16) 0.97402(17) 0.0428(9) Uani 1 1 d . . . . .
H21 H 0.382534 0.576339 1.014902 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2558(2) 0.53306(18) 0.94551(17) 0.0447(9) Uani 1 1 d . . . . .
C23 C 0.4480(2) 0.55048(17) 0.94564(19) 0.0455(9) Uani 1 1 d . . . . .
H23A H 0.470322 0.545690 0.987073 0.055 Uiso 1 1 calc R U . . .
H23B H 0.473625 0.572145 0.930745 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3450(2) 0.47014(16) 0.98062(17) 0.0424(9) Uani 1 1 d . . . . .
H24A H 0.316915 0.447940 0.992043 0.051 Uiso 1 1 calc R U . . .
H24B H 0.384263 0.472628 1.013475 0.051 Uiso 1 1 calc R U . . .
C25 C 0.37529(17) 0.47463(14) 0.89166(15) 0.0341(7) Uani 1 1 d . . . . .
H25 H 0.344185 0.501378 0.870015 0.041 Uiso 1 1 calc R U . . .
C26 C 0.38290(17) 0.43058(14) 0.85129(16) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.356335 0.437421 0.810647 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3512(2) 0.39105(17) 0.92149(18) 0.0438(9) Uani 1 1 d . . . . .
C28 C 0.47752(18) 0.47444(17) 0.89555(16) 0.0409(9) Uani 1 1 d . . . . .
C29 C 0.3702(2) 0.32907(16) 0.85122(18) 0.0491(10) Uani 1 1 d . . . . .
H29A H 0.412944 0.316811 0.869476 0.059 Uiso 1 1 calc R U . . .
H29B H 0.343585 0.304138 0.861417 0.059 Uiso 1 1 calc R U . . .
C30 C 0.47528(19) 0.4039(2) 0.82434(18) 0.0475(10) Uani 1 1 d . . . . .
H30A H 0.506183 0.426306 0.817355 0.057 Uiso 1 1 calc R U . . .
H30B H 0.496144 0.372071 0.845033 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3960(2) 0.33734(17) 0.75913(18) 0.0456(9) Uani 1 1 d . . . . .
H31 H 0.425437 0.307341 0.766485 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3528(2) 0.34027(16) 0.69452(17) 0.0417(9) Uani 1 1 d . . . . .
H32 H 0.364368 0.313814 0.671003 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2922(2) 0.32584(15) 0.75122(19) 0.0447(9) Uani 1 1 d . . . . .
C34 C 0.40517(18) 0.42273(18) 0.72319(18) 0.0416(9) Uani 1 1 d . . . . .
C35 C 0.2342(2) 0.32809(16) 0.64487(19) 0.0457(9) Uani 1 1 d . . . . .
H35A H 0.203078 0.308510 0.654684 0.055 Uiso 1 1 calc R U . . .
H35B H 0.241656 0.308250 0.614414 0.055 Uiso 1 1 calc R U . . .
C36 C 0.34255(19) 0.41365(18) 0.61872(18) 0.0443(9) Uani 1 1 d . . . . .
H36A H 0.372440 0.440105 0.616527 0.053 Uiso 1 1 calc R U . . .
H36B H 0.343816 0.383552 0.594321 0.053 Uiso 1 1 calc R U . . .
N49A N 0.1686(5) 0.3284(4) 0.8777(5) 0.0620(9) Uiso 0.5 1 d . U P A 1
C73A C 0.1930(5) 0.3095(4) 0.9756(5) 0.0620(9) Uiso 0.5 1 d . U P A 1
H73A H 0.189384 0.317877 1.010769 0.074 Uiso 0.5 1 calc R U P A 1
C74A C 0.1647(6) 0.3407(5) 0.9276(5) 0.0620(9) Uiso 0.5 1 d . U P A 1
H74A H 0.142466 0.371077 0.930362 0.074 Uiso 0.5 1 calc R U P A 1
C75A C 0.2268(6) 0.2655(6) 0.9710(6) 0.0620(9) Uiso 0.5 1 d . U P A 1
N49B N 0.1860(5) 0.3373(4) 0.8828(5) 0.0620(9) Uiso 0.5 1 d . U P A 2
C73B C 0.2236(6) 0.3222(5) 0.9844(5) 0.0620(9) Uiso 0.5 1 d . U P A 2
H73B H 0.229534 0.335148 1.021256 0.074 Uiso 0.5 1 calc R U P A 2
C74B C 0.1958(5) 0.3545(5) 0.9370(5) 0.0620(9) Uiso 0.5 1 d . U P A 2
H74B H 0.183451 0.389004 0.942400 0.074 Uiso 0.5 1 calc R U P A 2
C75B C 0.2435(6) 0.2700(6) 0.9783(6) 0.0620(9) Uiso 0.5 1 d . U P A 2
C76 C 0.2320(4) 0.2541(2) 0.9193(3) 0.0740(17) Uani 1 1 d . . . . .
H76 H 0.254549 0.224411 0.915414 0.089 Uiso 1 1 calc R U . A 1
C77 C 0.2035(3) 0.2869(2) 0.8735(3) 0.0775(17) Uani 1 1 d . . . . .
H77 H 0.208336 0.280529 0.838446 0.093 Uiso 1 1 calc R U . A 1
C78 C 0.1492(3) 0.3701(3) 0.8296(3) 0.0873(19) Uani 1 1 d D . . . .
H78A H 0.112996 0.388802 0.831254 0.105 Uiso 1 1 calc R U . A 1
H78B H 0.135669 0.351146 0.792775 0.105 Uiso 1 1 calc R U . A 1
C79 C 0.1962(3) 0.4123(2) 0.8285(2) 0.0757(16) Uani 1 1 d D . . . .
H79A H 0.211372 0.431325 0.865284 0.091 Uiso 1 1 calc R U . . .
H79B H 0.231573 0.394805 0.823730 0.091 Uiso 1 1 calc R U . . .
C80 C 0.1684(3) 0.4517(3) 0.7803(3) 0.0807(17) Uani 1 1 d D . . . .
H80A H 0.129572 0.464616 0.782201 0.097 Uiso 1 1 calc R U . B 1
H80B H 0.158083 0.432664 0.743738 0.097 Uiso 1 1 calc R U . B 1
C81A C 0.2094(5) 0.5019(5) 0.7791(5) 0.0797(15) Uiso 0.616(10) 1 d D U P C 1
H81A H 0.183174 0.533529 0.767589 0.096 Uiso 0.616(10) 1 calc R U P C 1
H81B H 0.240436 0.508056 0.817621 0.096 Uiso 0.616(10) 1 calc R U P C 1
C82A C 0.2404(6) 0.4926(5) 0.7379(5) 0.0877(16) Uiso 0.616(10) 1 d D U P C 1
H82A H 0.208825 0.487837 0.699354 0.105 Uiso 0.616(10) 1 calc R U P C 1
H82B H 0.264135 0.459467 0.748360 0.105 Uiso 0.616(10) 1 calc R U P C 1
C83A C 0.2833(7) 0.5368(6) 0.7358(8) 0.0941(17) Uiso 0.616(10) 1 d D U P C 1
H83A H 0.301808 0.527960 0.708042 0.141 Uiso 0.616(10) 1 calc R U P C 1
H83B H 0.260104 0.569618 0.724415 0.141 Uiso 0.616(10) 1 calc R U P C 1
H83C H 0.315481 0.541213 0.773481 0.141 Uiso 0.616(10) 1 calc R U P C 1
C81B C 0.2260(7) 0.4764(8) 0.7791(8) 0.0797(15) Uiso 0.384(10) 1 d D U P C 2
H81C H 0.251389 0.448239 0.772172 0.096 Uiso 0.384(10) 1 calc R U P C 2
H81D H 0.249042 0.491164 0.817308 0.096 Uiso 0.384(10) 1 calc R U P C 2
C82B C 0.2183(9) 0.5194(8) 0.7356(8) 0.0877(16) Uiso 0.384(10) 1 d D U P C 2
H82C H 0.187603 0.544875 0.738157 0.105 Uiso 0.384(10) 1 calc R U P C 2
H82D H 0.201675 0.503516 0.697098 0.105 Uiso 0.384(10) 1 calc R U P C 2
C83B C 0.2760(10) 0.5493(9) 0.7416(13) 0.0941(17) Uiso 0.384(10) 1 d D U P C 2
H83D H 0.266505 0.576178 0.711722 0.141 Uiso 0.384(10) 1 calc R U P C 2
H83E H 0.292292 0.566299 0.779013 0.141 Uiso 0.384(10) 1 calc R U P C 2
H83F H 0.306396 0.524848 0.737863 0.141 Uiso 0.384(10) 1 calc R U P C 2
Cd1 Cd 0.42379(2) 0.74975(2) 1.06339(2) 0.04738(12) Uani 1 1 d . . . . .
Cl1A Cl 0.4744(3) 0.7575(2) 1.1722(2) 0.0463(9) Uani 0.70(2) 1 d . . P D 1
Cl1B Cl 0.4852(5) 0.7627(5) 1.1634(4) 0.0463(9) Uani 0.30(2) 1 d . . P D 2
Cl2 Cl 0.31708(5) 0.72408(5) 1.05362(5) 0.0519(3) Uani 1 1 d . . . . .
Cl3 Cl 0.47187(6) 0.67425(5) 1.02956(6) 0.0671(4) Uani 1 1 d . . . . .
Cl4B Cl 0.4228(2) 0.83897(16) 1.0164(2) 0.0591(8) Uani 0.781(14) 1 d . . P D 2
Cl4A Cl 0.4049(6) 0.8271(5) 1.0013(6) 0.0591(8) Uani 0.219(14) 1 d . . P D 1
O2W O 0.000000 0.4392(3) 0.750000 0.115(2) Uiso 1 2 d S . P . .
O1W O 0.0835(3) 0.5276(3) 0.4083(3) 0.1233(19) Uiso 1 1 d . . . . .
O3W O 0.4205(4) 0.5823(4) 0.6518(4) 0.186(3) Uiso 1 1 d . . . . .
O4W O 0.0123(6) 0.3598(5) 0.6728(5) 0.239(5) Uiso 1 1 d . . . . .
O5W O -0.0428(4) 0.0586(3) 0.7992(4) 0.174(3) Uiso 1 1 d . . . . .
O8W O 0.3984(6) 0.2345(5) 0.9574(6) 0.234(5) Uiso 1 1 d . . . . .
O9W O 0.4620(7) 0.1483(6) 1.0385(6) 0.292(7) Uiso 1 1 d . . . . .
O6W O 0.1191(7) 0.2687(5) 0.7056(6) 0.252(5) Uiso 1 1 d . . . . .
O7W O 0.1339(7) 0.1564(6) 0.7862(7) 0.297(7) Uiso 1 1 d . . . . .
O10W O 0.3947(10) 0.3333(8) 1.0655(9) 0.393(10) Uiso 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
O1 C1 1.220(5) . ?
O2 C4 1.222(5) . ?
O3 C7 1.221(5) . ?
O4 C10 1.218(5) . ?
O5 C13 1.221(6) . ?
O6 C16 1.219(6) . ?
O7 C19 1.209(6) . ?
O8 C34 1.216(5) . ?
O9 C22 1.211(5) . ?
O10 C33 1.209(5) . ?
O11 C27 1.213(5) . ?
O12 C28 1.222(5) . ?
N25 C1 1.368(5) . ?
N25 C36 1.444(5) . ?
N25 C2 1.455(5) . ?
N26 C4 1.365(5) . ?
N26 C2 1.445(5) . ?
N26 C35 1.448(5) . ?
N27 C4 1.371(6) . ?
N27 C3 1.440(5) . ?
N27 C6 1.451(6) . ?
N28 C1 1.365(5) . ?
N28 C5 1.440(5) . ?
N28 C3 1.452(5) . ?
N29 C7 1.370(6) . ?
N29 C8 1.442(6) . ?
N29 C5 1.447(5) . ?
N30 C7 1.367(6) . ?
N30 C11 1.435(6) . ?
N30 C9 1.444(6) . ?
N31 C10 1.367(6) . ?
N31 C8 1.436(6) . ?
N31 C6 1.448(6) . ?
N32 C10 1.372(6) . ?
N32 C9 1.444(5) . ?
N32 C12 1.454(5) . ?
N33 C16 1.380(6) . ?
N33 C14 1.449(6) . ?
N33 C12 1.454(6) . ?
N34 C16 1.372(6) . ?
N34 C15 1.450(6) . ?
N34 C18 1.450(6) . ?
N35 C13 1.359(7) . ?
N35 C14 1.447(6) . ?
N35 C11 1.456(6) . ?
N36 C13 1.367(7) . ?
N36 C15 1.438(7) . ?
N36 C17 1.443(6) . ?
N37 C19 1.371(6) . ?
N37 C17 1.440(6) . ?
N37 C20 1.440(6) . ?
N38 C19 1.365(5) . ?
N38 C23 1.429(6) . ?
N38 C21 1.458(5) . ?
N39 C22 1.371(6) . ?
N39 C20 1.443(6) . ?
N39 C18 1.446(6) . ?
N40 C22 1.373(6) . ?
N40 C24 1.436(5) . ?
N40 C21 1.445(6) . ?
N41 C33 1.377(6) . ?
N41 C35 1.447(6) . ?
N41 C32 1.450(6) . ?
N42 C33 1.365(6) . ?
N42 C29 1.445(5) . ?
N42 C31 1.458(6) . ?
N43 C34 1.373(5) . ?
N43 C32 1.455(5) . ?
N43 C36 1.456(5) . ?
N44 C34 1.369(6) . ?
N44 C30 1.441(5) . ?
N44 C31 1.449(6) . ?
N45 C27 1.366(5) . ?
N45 C26 1.440(5) . ?
N45 C29 1.458(5) . ?
N46 C27 1.370(5) . ?
N46 C25 1.447(5) . ?
N46 C24 1.452(5) . ?
N47 C28 1.358(5) . ?
N47 C26 1.430(5) . ?
N47 C30 1.464(5) . ?
N48 C28 1.371(5) . ?
N48 C25 1.437(5) . ?
N48 C23 1.470(5) . ?
C2 C3 1.542(6) . ?
C2 H2 0.9800 . ?
C3 H3 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.565(6) . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.549(6) . ?
C14 H14 0.9800 . ?
C15 H15 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.565(6) . ?
C20 H20 0.9800 . ?
C21 H21 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.538(5) . ?
C25 H25 0.9800 . ?
C26 H26 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.542(6) . ?
C31 H31 0.9800 . ?
C32 H32 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N49A C74A 1.309(15) . ?
N49A C77 1.337(13) . ?
N49A C78 1.519(13) . ?
C73A C74A 1.368(15) . ?
C73A C75A 1.375(18) . ?
C73A H73A 0.9300 . ?
C74A H74A 0.9300 . ?
C75A C76 1.360(16) . ?
C75A C75A 1.63(3) 7_557 ?
N49B C74B 1.347(15) . ?
N49B C77 1.363(13) . ?
N49B C78 1.515(13) . ?
C73B C74B 1.369(15) . ?
C73B C75B 1.406(19) . ?
C73B H73B 0.9300 . ?
C74B H74B 0.9300 . ?
C75B C75B 1.41(3) 7_557 ?
C75B C76 1.441(16) . ?
C76 C77 1.353(8) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C79 1.519(9) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.492(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81B 1.475(14) . ?
C80 C81A 1.575(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81A C82A 1.467(13) . ?
C81A H81A 0.9700 . ?
C81A H81B 0.9700 . ?
C82A C83A 1.494(14) . ?
C82A H82A 0.9700 . ?
C82A H82B 0.9700 . ?
C83A H83A 0.9600 . ?
C83A H83B 0.9600 . ?
C83A H83C 0.9600 . ?
C81B C82B 1.483(17) . ?
C81B H81C 0.9700 . ?
C81B H81D 0.9700 . ?
C82B C83B 1.484(17) . ?
C82B H82C 0.9700 . ?
C82B H82D 0.9700 . ?
C83B H83D 0.9600 . ?
C83B H83E 0.9600 . ?
C83B H83F 0.9600 . ?
Cd1 Cl1B 2.375(10) . ?
Cd1 Cl4A 2.401(9) . ?
Cd1 Cl2 2.4683(12) . ?
Cd1 Cl3 2.4820(12) . ?
Cd1 Cl4B 2.504(3) . ?
Cd1 Cl1A 2.515(5) . ?

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
C1 N25 C36 123.2(4) . . ?
C1 N25 C2 112.6(3) . . ?
C36 N25 C2 124.2(3) . . ?
C4 N26 C2 111.5(3) . . ?
C4 N26 C35 121.5(4) . . ?
C2 N26 C35 121.7(3) . . ?
C4 N27 C3 111.6(3) . . ?
C4 N27 C6 123.7(4) . . ?
C3 N27 C6 123.4(4) . . ?
C1 N28 C5 122.7(4) . . ?
C1 N28 C3 111.8(3) . . ?
C5 N28 C3 123.3(4) . . ?
C7 N29 C8 112.7(3) . . ?
C7 N29 C5 122.0(4) . . ?
C8 N29 C5 123.9(4) . . ?
C7 N30 C11 123.0(4) . . ?
C7 N30 C9 112.3(4) . . ?
C11 N30 C9 123.0(4) . . ?
C10 N31 C8 112.5(4) . . ?
C10 N31 C6 122.4(4) . . ?
C8 N31 C6 124.7(4) . . ?
C10 N32 C9 112.4(4) . . ?
C10 N32 C12 122.7(4) . . ?
C9 N32 C12 123.1(4) . . ?
C16 N33 C14 112.0(4) . . ?
C16 N33 C12 122.1(4) . . ?
C14 N33 C12 124.1(4) . . ?
C16 N34 C15 112.7(4) . . ?
C16 N34 C18 122.0(4) . . ?
C15 N34 C18 123.8(4) . . ?
C13 N35 C14 113.2(4) . . ?
C13 N35 C11 122.6(4) . . ?
C14 N35 C11 124.0(4) . . ?
C13 N36 C15 112.5(4) . . ?
C13 N36 C17 123.0(5) . . ?
C15 N36 C17 124.5(4) . . ?
C19 N37 C17 121.9(4) . . ?
C19 N37 C20 112.7(4) . . ?
C17 N37 C20 123.1(4) . . ?
C19 N38 C23 123.1(4) . . ?
C19 N38 C21 113.0(4) . . ?
C23 N38 C21 122.6(3) . . ?
C22 N39 C20 112.6(4) . . ?
C22 N39 C18 122.9(4) . . ?
C20 N39 C18 124.5(4) . . ?
C22 N40 C24 123.5(4) . . ?
C22 N40 C21 112.8(3) . . ?
C24 N40 C21 123.6(3) . . ?
C33 N41 C35 122.3(4) . . ?
C33 N41 C32 112.5(4) . . ?
C35 N41 C32 125.0(3) . . ?
C33 N42 C29 122.6(4) . . ?
C33 N42 C31 112.6(3) . . ?
C29 N42 C31 124.8(4) . . ?
C34 N43 C32 112.7(3) . . ?
C34 N43 C36 121.0(4) . . ?
C32 N43 C36 123.7(3) . . ?
C34 N44 C30 123.2(4) . . ?
C34 N44 C31 112.6(3) . . ?
C30 N44 C31 124.0(4) . . ?
C27 N45 C26 113.0(3) . . ?
C27 N45 C29 123.2(3) . . ?
C26 N45 C29 122.8(3) . . ?
C27 N46 C25 112.6(3) . . ?
C27 N46 C24 123.9(3) . . ?
C25 N46 C24 123.4(3) . . ?
C28 N47 C26 112.6(3) . . ?
C28 N47 C30 122.6(3) . . ?
C26 N47 C30 123.4(3) . . ?
C28 N48 C25 111.8(3) . . ?
C28 N48 C23 122.7(3) . . ?
C25 N48 C23 122.6(3) . . ?
O1 C1 N28 125.9(4) . . ?
O1 C1 N25 125.5(4) . . ?
N28 C1 N25 108.5(3) . . ?
N26 C2 N25 115.3(3) . . ?
N26 C2 C3 103.5(3) . . ?
N25 C2 C3 102.7(3) . . ?
N26 C2 H2 111.6 . . ?
N25 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
N27 C3 N28 114.7(3) . . ?
N27 C3 C2 103.8(3) . . ?
N28 C3 C2 104.2(3) . . ?
N27 C3 H3 111.2 . . ?
N28 C3 H3 111.2 . . ?
C2 C3 H3 111.2 . . ?
O2 C4 N26 125.8(4) . . ?
O2 C4 N27 125.4(4) . . ?
N26 C4 N27 108.7(4) . . ?
N28 C5 N29 113.0(3) . . ?
N28 C5 H5A 109.0 . . ?
N29 C5 H5A 109.0 . . ?
N28 C5 H5B 109.0 . . ?
N29 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N31 C6 N27 114.0(4) . . ?
N31 C6 H6A 108.8 . . ?
N27 C6 H6A 108.8 . . ?
N31 C6 H6B 108.8 . . ?
N27 C6 H6B 108.8 . . ?
H6A C6 H6B 107.6 . . ?
O3 C7 N30 125.8(4) . . ?
O3 C7 N29 125.8(4) . . ?
N30 C7 N29 108.4(4) . . ?
N31 C8 N29 115.9(4) . . ?
N31 C8 C9 103.6(3) . . ?
N29 C8 C9 102.8(3) . . ?
N31 C8 H8 111.3 . . ?
N29 C8 H8 111.3 . . ?
C9 C8 H8 111.3 . . ?
N32 C9 N30 115.1(4) . . ?
N32 C9 C8 102.7(3) . . ?
N30 C9 C8 103.4(3) . . ?
N32 C9 H9 111.7 . . ?
N30 C9 H9 111.7 . . ?
C8 C9 H9 111.7 . . ?
O4 C10 N31 125.5(4) . . ?
O4 C10 N32 126.1(4) . . ?
N31 C10 N32 108.4(4) . . ?
N30 C11 N35 113.8(4) . . ?
N30 C11 H11A 108.8 . . ?
N35 C11 H11A 108.8 . . ?
N30 C11 H11B 108.8 . . ?
N35 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N32 C12 N33 113.6(4) . . ?
N32 C12 H12A 108.8 . . ?
N33 C12 H12A 108.8 . . ?
N32 C12 H12B 108.8 . . ?
N33 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 N35 125.8(5) . . ?
O5 C13 N36 126.2(5) . . ?
N35 C13 N36 108.0(4) . . ?
N35 C14 N33 115.4(4) . . ?
N35 C14 C15 102.5(4) . . ?
N33 C14 C15 103.7(4) . . ?
N35 C14 H14 111.5 . . ?
N33 C14 H14 111.5 . . ?
C15 C14 H14 111.5 . . ?
N36 C15 N34 115.3(4) . . ?
N36 C15 C14 103.8(4) . . ?
N34 C15 C14 103.2(4) . . ?
N36 C15 H15 111.3 . . ?
N34 C15 H15 111.3 . . ?
C14 C15 H15 111.3 . . ?
O6 C16 N34 126.3(4) . . ?
O6 C16 N33 125.8(5) . . ?
N34 C16 N33 107.9(4) . . ?
N37 C17 N36 113.7(4) . . ?
N37 C17 H17A 108.8 . . ?
N36 C17 H17A 108.8 . . ?
N37 C17 H17B 108.8 . . ?
N36 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N39 C18 N34 114.5(3) . . ?
N39 C18 H18A 108.6 . . ?
N34 C18 H18A 108.6 . . ?
N39 C18 H18B 108.6 . . ?
N34 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O7 C19 N38 125.6(4) . . ?
O7 C19 N37 126.3(4) . . ?
N38 C19 N37 108.1(4) . . ?
N37 C20 N39 115.5(4) . . ?
N37 C20 C21 103.6(3) . . ?
N39 C20 C21 103.5(3) . . ?
N37 C20 H20 111.2 . . ?
N39 C20 H20 111.2 . . ?
C21 C20 H20 111.2 . . ?
N40 C21 N38 115.8(3) . . ?
N40 C21 C20 102.8(3) . . ?
N38 C21 C20 102.3(3) . . ?
N40 C21 H21 111.7 . . ?
N38 C21 H21 111.7 . . ?
C20 C21 H21 111.7 . . ?
O9 C22 N39 126.4(4) . . ?
O9 C22 N40 125.4(4) . . ?
N39 C22 N40 108.2(4) . . ?
N38 C23 N48 110.4(3) . . ?
N38 C23 H23A 109.6 . . ?
N48 C23 H23A 109.6 . . ?
N38 C23 H23B 109.6 . . ?
N48 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N40 C24 N46 111.2(3) . . ?
N40 C24 H24A 109.4 . . ?
N46 C24 H24A 109.4 . . ?
N40 C24 H24B 109.4 . . ?
N46 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N48 C25 N46 114.8(3) . . ?
N48 C25 C26 103.7(3) . . ?
N46 C25 C26 103.4(3) . . ?
N48 C25 H25 111.5 . . ?
N46 C25 H25 111.5 . . ?
C26 C25 H25 111.5 . . ?
N47 C26 N45 115.2(3) . . ?
N47 C26 C25 103.5(3) . . ?
N45 C26 C25 103.3(3) . . ?
N47 C26 H26 111.4 . . ?
N45 C26 H26 111.4 . . ?
C25 C26 H26 111.4 . . ?
O11 C27 N45 126.1(4) . . ?
O11 C27 N46 126.4(4) . . ?
N45 C27 N46 107.5(3) . . ?
O12 C28 N47 125.7(4) . . ?
O12 C28 N48 126.1(4) . . ?
N47 C28 N48 108.2(3) . . ?
N42 C29 N45 110.7(3) . . ?
N42 C29 H29A 109.5 . . ?
N45 C29 H29A 109.5 . . ?
N42 C29 H29B 109.5 . . ?
N45 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N44 C30 N47 110.7(3) . . ?
N44 C30 H30A 109.5 . . ?
N47 C30 H30A 109.5 . . ?
N44 C30 H30B 109.5 . . ?
N47 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N44 C31 N42 115.1(3) . . ?
N44 C31 C32 103.6(3) . . ?
N42 C31 C32 103.3(3) . . ?
N44 C31 H31 111.4 . . ?
N42 C31 H31 111.4 . . ?
C32 C31 H31 111.4 . . ?
N41 C32 N43 114.3(3) . . ?
N41 C32 C31 103.4(3) . . ?
N43 C32 C31 103.0(3) . . ?
N41 C32 H32 111.8 . . ?
N43 C32 H32 111.8 . . ?
C31 C32 H32 111.8 . . ?
O10 C33 N42 125.7(4) . . ?
O10 C33 N41 126.3(4) . . ?
N42 C33 N41 107.9(4) . . ?
O8 C34 N44 126.0(4) . . ?
O8 C34 N43 126.2(4) . . ?
N44 C34 N43 107.7(4) . . ?
N41 C35 N26 114.7(3) . . ?
N41 C35 H35A 108.6 . . ?
N26 C35 H35A 108.6 . . ?
N41 C35 H35B 108.6 . . ?
N26 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
N25 C36 N43 114.1(3) . . ?
N25 C36 H36A 108.7 . . ?
N43 C36 H36A 108.7 . . ?
N25 C36 H36B 108.7 . . ?
N43 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C74A N49A C77 120.7(10) . . ?
C74A N49A C78 118.4(10) . . ?
C77 N49A C78 118.6(9) . . ?
C74A C73A C75A 118.9(12) . . ?
C74A C73A H73A 120.5 . . ?
C75A C73A H73A 120.5 . . ?
N49A C74A C73A 120.6(11) . . ?
N49A C74A H74A 119.7 . . ?
C73A C74A H74A 119.7 . . ?
C76 C75A C73A 119.6(12) . . ?
C76 C75A C75A 118.3(15) . 7_557 ?
C73A C75A C75A 120.7(16) . 7_557 ?
C74B N49B C77 120.7(10) . . ?
C74B N49B C78 121.9(10) . . ?
C77 N49B C78 117.1(9) . . ?
C74B C73B C75B 121.3(12) . . ?
C74B C73B H73B 119.4 . . ?
C75B C73B H73B 119.4 . . ?
N49B C74B C73B 121.3(11) . . ?
N49B C74B H74B 119.3 . . ?
C73B C74B H74B 119.3 . . ?
C73B C75B C75B 123.8(18) . 7_557 ?
C73B C75B C76 114.7(12) . . ?
C75B C75B C76 119.1(16) 7_557 . ?
C77 C76 C75A 118.6(8) . . ?
C77 C76 C75B 122.2(8) . . ?
C77 C76 H76 120.7 . . ?
C75A C76 H76 120.7 . . ?
N49A C77 C76 121.3(7) . . ?
C76 C77 N49B 119.8(7) . . ?
N49A C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
N49B C78 C79 102.4(6) . . ?
N49A C78 C79 118.9(6) . . ?
N49A C78 H78A 107.6 . . ?
C79 C78 H78A 107.6 . . ?
N49A C78 H78B 107.6 . . ?
C79 C78 H78B 107.6 . . ?
H78A C78 H78B 107.0 . . ?
C80 C79 C78 111.7(5) . . ?
C80 C79 H79A 109.3 . . ?
C78 C79 H79A 109.3 . . ?
C80 C79 H79B 109.3 . . ?
C78 C79 H79B 109.3 . . ?
H79A C79 H79B 107.9 . . ?
C81B C80 C79 99.6(8) . . ?
C79 C80 C81A 116.9(7) . . ?
C79 C80 H80A 108.1 . . ?
C81A C80 H80A 108.1 . . ?
C79 C80 H80B 108.1 . . ?
C81A C80 H80B 108.1 . . ?
H80A C80 H80B 107.3 . . ?
C82A C81A C80 109.9(9) . . ?
C82A C81A H81A 109.7 . . ?
C80 C81A H81A 109.7 . . ?
C82A C81A H81B 109.7 . . ?
C80 C81A H81B 109.7 . . ?
H81A C81A H81B 108.2 . . ?
C81A C82A C83A 114.2(11) . . ?
C81A C82A H82A 108.7 . . ?
C83A C82A H82A 108.7 . . ?
C81A C82A H82B 108.7 . . ?
C83A C82A H82B 108.7 . . ?
H82A C82A H82B 107.6 . . ?
C82A C83A H83A 109.5 . . ?
C82A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C82A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C80 C81B C82B 116.8(14) . . ?
C80 C81B H81C 108.1 . . ?
C82B C81B H81C 108.1 . . ?
C80 C81B H81D 108.1 . . ?
C82B C81B H81D 108.1 . . ?
H81C C81B H81D 107.3 . . ?
C81B C82B C83B 115.4(18) . . ?
C81B C82B H82C 108.4 . . ?
C83B C82B H82C 108.4 . . ?
C81B C82B H82D 108.4 . . ?
C83B C82B H82D 108.4 . . ?
H82C C82B H82D 107.5 . . ?
C82B C83B H83D 109.5 . . ?
C82B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C82B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
Cl1B Cd1 Cl2 109.0(3) . . ?
Cl4A Cd1 Cl2 102.0(3) . . ?
Cl1B Cd1 Cl3 106.7(3) . . ?
Cl4A Cd1 Cl3 112.9(3) . . ?
Cl2 Cd1 Cl3 109.03(5) . . ?
Cl1B Cd1 Cl4B 105.3(3) . . ?
Cl2 Cd1 Cl4B 110.33(11) . . ?
Cl3 Cd1 Cl4B 116.29(8) . . ?
Cl4A Cd1 Cl1A 121.8(4) . . ?
Cl2 Cd1 Cl1A 100.01(19) . . ?
Cl3 Cd1 Cl1A 109.39(11) . . ?

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
C5 N28 C1 O1 8.8(6) . . . . ?
C3 N28 C1 O1 172.5(4) . . . . ?
C5 N28 C1 N25 -168.8(3) . . . . ?
C3 N28 C1 N25 -5.2(4) . . . . ?
C36 N25 C1 O1 3.4(6) . . . . ?
C2 N25 C1 O1 -175.3(4) . . . . ?
C36 N25 C1 N28 -178.9(3) . . . . ?
C2 N25 C1 N28 2.4(5) . . . . ?
C4 N26 C2 N25 120.1(4) . . . . ?
C35 N26 C2 N25 -85.2(5) . . . . ?
C4 N26 C2 C3 8.8(4) . . . . ?
C35 N26 C2 C3 163.5(3) . . . . ?
C1 N25 C2 N26 -110.7(4) . . . . ?
C36 N25 C2 N26 70.6(5) . . . . ?
C1 N25 C2 C3 1.1(4) . . . . ?
C36 N25 C2 C3 -177.6(3) . . . . ?
C4 N27 C3 N28 -115.1(4) . . . . ?
C6 N27 C3 N28 77.6(5) . . . . ?
C4 N27 C3 C2 -2.1(4) . . . . ?
C6 N27 C3 C2 -169.5(3) . . . . ?
C1 N28 C3 N27 118.3(4) . . . . ?
C5 N28 C3 N27 -78.1(5) . . . . ?
C1 N28 C3 C2 5.6(4) . . . . ?
C5 N28 C3 C2 169.2(3) . . . . ?
N26 C2 C3 N27 -3.9(4) . . . . ?
N25 C2 C3 N27 -124.2(3) . . . . ?
N26 C2 C3 N28 116.5(3) . . . . ?
N25 C2 C3 N28 -3.8(4) . . . . ?
C2 N26 C4 O2 168.1(4) . . . . ?
C35 N26 C4 O2 13.4(6) . . . . ?
C2 N26 C4 N27 -10.6(4) . . . . ?
C35 N26 C4 N27 -165.3(3) . . . . ?
C3 N27 C4 O2 -170.9(4) . . . . ?
C6 N27 C4 O2 -3.6(7) . . . . ?
C3 N27 C4 N26 7.8(5) . . . . ?
C6 N27 C4 N26 175.1(4) . . . . ?
C1 N28 C5 N29 -110.0(4) . . . . ?
C3 N28 C5 N29 88.2(5) . . . . ?
C7 N29 C5 N28 107.3(5) . . . . ?
C8 N29 C5 N28 -87.6(5) . . . . ?
C10 N31 C6 N27 -102.9(5) . . . . ?
C8 N31 C6 N27 85.2(6) . . . . ?
C4 N27 C6 N31 107.3(5) . . . . ?
C3 N27 C6 N31 -86.9(5) . . . . ?
C11 N30 C7 O3 7.9(7) . . . . ?
C9 N30 C7 O3 173.2(4) . . . . ?
C11 N30 C7 N29 -171.5(4) . . . . ?
C9 N30 C7 N29 -6.1(5) . . . . ?
C8 N29 C7 O3 -172.0(4) . . . . ?
C5 N29 C7 O3 -5.3(7) . . . . ?
C8 N29 C7 N30 7.4(5) . . . . ?
C5 N29 C7 N30 174.0(4) . . . . ?
C10 N31 C8 N29 112.8(4) . . . . ?
C6 N31 C8 N29 -74.6(6) . . . . ?
C10 N31 C8 C9 1.0(5) . . . . ?
C6 N31 C8 C9 173.7(4) . . . . ?
C7 N29 C8 N31 -117.7(4) . . . . ?
C5 N29 C8 N31 76.0(5) . . . . ?
C7 N29 C8 C9 -5.5(4) . . . . ?
C5 N29 C8 C9 -171.8(4) . . . . ?
C10 N32 C9 N30 -117.2(4) . . . . ?
C12 N32 C9 N30 77.5(5) . . . . ?
C10 N32 C9 C8 -5.6(5) . . . . ?
C12 N32 C9 C8 -170.9(4) . . . . ?
C7 N30 C9 N32 113.8(4) . . . . ?
C11 N30 C9 N32 -80.8(5) . . . . ?
C7 N30 C9 C8 2.6(4) . . . . ?
C11 N30 C9 C8 168.0(4) . . . . ?
N31 C8 C9 N32 2.7(4) . . . . ?
N29 C8 C9 N32 -118.4(4) . . . . ?
N31 C8 C9 N30 122.7(4) . . . . ?
N29 C8 C9 N30 1.6(4) . . . . ?
C8 N31 C10 O4 174.6(4) . . . . ?
C6 N31 C10 O4 1.7(7) . . . . ?
C8 N31 C10 N32 -4.6(5) . . . . ?
C6 N31 C10 N32 -177.4(4) . . . . ?
C9 N32 C10 O4 -172.6(4) . . . . ?
C12 N32 C10 O4 -7.2(7) . . . . ?
C9 N32 C10 N31 6.6(5) . . . . ?
C12 N32 C10 N31 171.9(4) . . . . ?
C7 N30 C11 N35 -107.5(5) . . . . ?
C9 N30 C11 N35 88.7(5) . . . . ?
C13 N35 C11 N30 101.2(5) . . . . ?
C14 N35 C11 N30 -84.7(5) . . . . ?
C10 N32 C12 N33 111.3(5) . . . . ?
C9 N32 C12 N33 -84.9(5) . . . . ?
C16 N33 C12 N32 -109.2(5) . . . . ?
C14 N33 C12 N32 87.1(5) . . . . ?
C14 N35 C13 O5 -179.1(4) . . . . ?
C11 N35 C13 O5 -4.5(7) . . . . ?
C14 N35 C13 N36 -0.9(5) . . . . ?
C11 N35 C13 N36 173.8(4) . . . . ?
C15 N36 C13 O5 178.0(4) . . . . ?
C17 N36 C13 O5 0.7(7) . . . . ?
C15 N36 C13 N35 -0.2(5) . . . . ?
C17 N36 C13 N35 -177.5(4) . . . . ?
C13 N35 C14 N33 -110.5(4) . . . . ?
C11 N35 C14 N33 74.9(5) . . . . ?
C13 N35 C14 C15 1.5(5) . . . . ?
C11 N35 C14 C15 -173.1(4) . . . . ?
C16 N33 C14 N35 117.0(4) . . . . ?
C12 N33 C14 N35 -77.9(5) . . . . ?
C16 N33 C14 C15 5.8(5) . . . . ?
C12 N33 C14 C15 170.9(4) . . . . ?
C13 N36 C15 N34 113.1(4) . . . . ?
C17 N36 C15 N34 -69.6(6) . . . . ?
C13 N36 C15 C14 1.0(5) . . . . ?
C17 N36 C15 C14 178.3(4) . . . . ?
C16 N34 C15 N36 -115.4(4) . . . . ?
C18 N34 C15 N36 78.8(5) . . . . ?
C16 N34 C15 C14 -2.9(5) . . . . ?
C18 N34 C15 C14 -168.8(4) . . . . ?
N35 C14 C15 N36 -1.4(4) . . . . ?
N33 C14 C15 N36 119.0(4) . . . . ?
N35 C14 C15 N34 -122.1(4) . . . . ?
N33 C14 C15 N34 -1.7(4) . . . . ?
C15 N34 C16 O6 -171.2(4) . . . . ?
C18 N34 C16 O6 -5.0(7) . . . . ?
C15 N34 C16 N33 6.6(5) . . . . ?
C18 N34 C16 N33 172.7(4) . . . . ?
C14 N33 C16 O6 170.0(4) . . . . ?
C12 N33 C16 O6 4.6(7) . . . . ?
C14 N33 C16 N34 -7.8(5) . . . . ?
C12 N33 C16 N34 -173.2(4) . . . . ?
C19 N37 C17 N36 105.1(5) . . . . ?
C20 N37 C17 N36 -93.7(6) . . . . ?
C13 N36 C17 N37 -100.3(5) . . . . ?
C15 N36 C17 N37 82.6(6) . . . . ?
C22 N39 C18 N34 -101.4(5) . . . . ?
C20 N39 C18 N34 80.7(6) . . . . ?
C16 N34 C18 N39 103.8(5) . . . . ?
C15 N34 C18 N39 -91.6(5) . . . . ?
C23 N38 C19 O7 8.1(7) . . . . ?
C21 N38 C19 O7 174.8(4) . . . . ?
C23 N38 C19 N37 -172.2(4) . . . . ?
C21 N38 C19 N37 -5.5(5) . . . . ?
C17 N37 C19 O7 -11.0(7) . . . . ?
C20 N37 C19 O7 -174.0(4) . . . . ?
C17 N37 C19 N38 169.3(4) . . . . ?
C20 N37 C19 N38 6.3(5) . . . . ?
C19 N37 C20 N39 -116.9(4) . . . . ?
C17 N37 C20 N39 80.3(5) . . . . ?
C19 N37 C20 C21 -4.5(5) . . . . ?
C17 N37 C20 C21 -167.3(4) . . . . ?
C22 N39 C20 N37 112.8(4) . . . . ?
C18 N39 C20 N37 -69.1(5) . . . . ?
C22 N39 C20 C21 0.3(4) . . . . ?
C18 N39 C20 C21 178.4(4) . . . . ?
C22 N40 C21 N38 -113.8(4) . . . . ?
C24 N40 C21 N38 70.1(5) . . . . ?
C22 N40 C21 C20 -3.2(4) . . . . ?
C24 N40 C21 C20 -179.3(3) . . . . ?
C19 N38 C21 N40 113.6(4) . . . . ?
C23 N38 C21 N40 -79.6(5) . . . . ?
C19 N38 C21 C20 2.6(4) . . . . ?
C23 N38 C21 C20 169.4(3) . . . . ?
N37 C20 C21 N40 -119.3(3) . . . . ?
N39 C20 C21 N40 1.6(4) . . . . ?
N37 C20 C21 N38 1.1(4) . . . . ?
N39 C20 C21 N38 122.0(3) . . . . ?
C20 N39 C22 O9 175.6(4) . . . . ?
C18 N39 C22 O9 -2.5(6) . . . . ?
C20 N39 C22 N40 -2.3(5) . . . . ?
C18 N39 C22 N40 179.6(3) . . . . ?
C24 N40 C22 O9 1.7(6) . . . . ?
C21 N40 C22 O9 -174.4(4) . . . . ?
C24 N40 C22 N39 179.6(3) . . . . ?
C21 N40 C22 N39 3.5(4) . . . . ?
C19 N38 C23 N48 -105.2(4) . . . . ?
C21 N38 C23 N48 89.4(4) . . . . ?
C28 N48 C23 N38 149.2(4) . . . . ?
C25 N48 C23 N38 -10.2(5) . . . . ?
C22 N40 C24 N46 94.1(4) . . . . ?
C21 N40 C24 N46 -90.2(5) . . . . ?
C27 N46 C24 N40 -148.0(4) . . . . ?
C25 N46 C24 N40 36.3(6) . . . . ?
C28 N48 C25 N46 113.5(4) . . . . ?
C23 N48 C25 N46 -85.1(5) . . . . ?
C28 N48 C25 C26 1.5(4) . . . . ?
C23 N48 C25 C26 162.9(4) . . . . ?
C27 N46 C25 N48 -111.3(4) . . . . ?
C24 N46 C25 N48 64.9(5) . . . . ?
C27 N46 C25 C26 0.8(4) . . . . ?
C24 N46 C25 C26 177.0(4) . . . . ?
C28 N47 C26 N45 -116.4(4) . . . . ?
C30 N47 C26 N45 76.9(5) . . . . ?
C28 N47 C26 C25 -4.4(4) . . . . ?
C30 N47 C26 C25 -171.1(4) . . . . ?
C27 N45 C26 N47 107.8(4) . . . . ?
C29 N45 C26 N47 -61.3(5) . . . . ?
C27 N45 C26 C25 -4.2(4) . . . . ?
C29 N45 C26 C25 -173.4(4) . . . . ?
N48 C25 C26 N47 1.6(4) . . . . ?
N46 C25 C26 N47 -118.5(3) . . . . ?
N48 C25 C26 N45 122.0(3) . . . . ?
N46 C25 C26 N45 1.9(4) . . . . ?
C26 N45 C27 O11 -177.1(4) . . . . ?
C29 N45 C27 O11 -8.0(7) . . . . ?
C26 N45 C27 N46 4.9(5) . . . . ?
C29 N45 C27 N46 174.0(4) . . . . ?
C25 N46 C27 O11 178.5(4) . . . . ?
C24 N46 C27 O11 2.3(7) . . . . ?
C25 N46 C27 N45 -3.5(5) . . . . ?
C24 N46 C27 N45 -179.6(4) . . . . ?
C26 N47 C28 O12 -176.3(4) . . . . ?
C30 N47 C28 O12 -9.5(7) . . . . ?
C26 N47 C28 N48 5.5(5) . . . . ?
C30 N47 C28 N48 172.3(4) . . . . ?
C25 N48 C28 O12 177.6(4) . . . . ?
C23 N48 C28 O12 16.1(7) . . . . ?
C25 N48 C28 N47 -4.2(5) . . . . ?
C23 N48 C28 N47 -165.7(4) . . . . ?
C33 N42 C29 N45 -83.7(5) . . . . ?
C31 N42 C29 N45 93.0(5) . . . . ?
C27 N45 C29 N42 151.0(4) . . . . ?
C26 N45 C29 N42 -41.0(6) . . . . ?
C34 N44 C30 N47 81.4(5) . . . . ?
C31 N44 C30 N47 -93.2(5) . . . . ?
C28 N47 C30 N44 -144.9(4) . . . . ?
C26 N47 C30 N44 20.5(6) . . . . ?
C34 N44 C31 N42 -105.2(4) . . . . ?
C30 N44 C31 N42 70.0(5) . . . . ?
C34 N44 C31 C32 6.8(4) . . . . ?
C30 N44 C31 C32 -178.1(3) . . . . ?
C33 N42 C31 N44 114.5(4) . . . . ?
C29 N42 C31 N44 -62.4(5) . . . . ?
C33 N42 C31 C32 2.4(4) . . . . ?
C29 N42 C31 C32 -174.6(4) . . . . ?
C33 N41 C32 N43 -105.8(4) . . . . ?
C35 N41 C32 N43 68.6(5) . . . . ?
C33 N41 C32 C31 5.5(4) . . . . ?
C35 N41 C32 C31 179.8(4) . . . . ?
C34 N43 C32 N41 114.3(4) . . . . ?
C36 N43 C32 N41 -83.9(5) . . . . ?
C34 N43 C32 C31 2.8(4) . . . . ?
C36 N43 C32 C31 164.6(4) . . . . ?
N44 C31 C32 N41 -124.8(3) . . . . ?
N42 C31 C32 N41 -4.5(4) . . . . ?
N44 C31 C32 N43 -5.5(4) . . . . ?
N42 C31 C32 N43 114.9(3) . . . . ?
C29 N42 C33 O10 -4.4(6) . . . . ?
C31 N42 C33 O10 178.6(4) . . . . ?
C29 N42 C33 N41 177.9(3) . . . . ?
C31 N42 C33 N41 0.9(5) . . . . ?
C35 N41 C33 O10 3.6(6) . . . . ?
C32 N41 C33 O10 178.2(4) . . . . ?
C35 N41 C33 N42 -178.7(3) . . . . ?
C32 N41 C33 N42 -4.2(5) . . . . ?
C30 N44 C34 O8 2.2(6) . . . . ?
C31 N44 C34 O8 177.4(4) . . . . ?
C30 N44 C34 N43 179.6(3) . . . . ?
C31 N44 C34 N43 -5.3(4) . . . . ?
C32 N43 C34 O8 178.6(4) . . . . ?
C36 N43 C34 O8 16.2(6) . . . . ?
C32 N43 C34 N44 1.2(4) . . . . ?
C36 N43 C34 N44 -161.1(3) . . . . ?
C33 N41 C35 N26 95.9(5) . . . . ?
C32 N41 C35 N26 -78.0(5) . . . . ?
C4 N26 C35 N41 -114.5(4) . . . . ?
C2 N26 C35 N41 93.4(5) . . . . ?
C1 N25 C36 N43 104.6(4) . . . . ?
C2 N25 C36 N43 -76.9(5) . . . . ?
C34 N43 C36 N25 -106.5(4) . . . . ?
C32 N43 C36 N25 93.1(5) . . . . ?
C77 N49A C74A C73A -4.3(17) . . . . ?
C78 N49A C74A C73A -166.6(10) . . . . ?
C75A C73A C74A N49A 1.5(18) . . . . ?
C74A C73A C75A C76 0.5(18) . . . . ?
C74A C73A C75A C75A 166.9(14) . . . 7_557 ?
C77 N49B C74B C73B 0.1(17) . . . . ?
C78 N49B C74B C73B 173.4(10) . . . . ?
C75B C73B C74B N49B 0.5(18) . . . . ?
C74B C73B C75B C75B -162.2(14) . . . 7_557 ?
C74B C73B C75B C76 -0.1(17) . . . . ?
C73A C75A C76 C77 0.2(15) . . . . ?
C75A C75A C76 C77 -166.5(12) 7_557 . . . ?
C73B C75B C76 C77 -0.9(14) . . . . ?
C75B C75B C76 C77 162.1(12) 7_557 . . . ?
C74A N49A C77 C76 5.1(14) . . . . ?
C78 N49A C77 C76 167.5(7) . . . . ?
C75A C76 C77 N49A -3.0(12) . . . . ?
C75B C76 C77 N49B 1.4(12) . . . . ?
C74B N49B C77 C76 -1.0(13) . . . . ?
C78 N49B C77 C76 -174.6(7) . . . . ?
C74B N49B C78 C79 78.0(10) . . . . ?
C77 N49B C78 C79 -108.5(8) . . . . ?
C74A N49A C78 C79 84.4(11) . . . . ?
C77 N49A C78 C79 -78.4(10) . . . . ?
N49B C78 C79 C80 -177.0(6) . . . . ?
N49A C78 C79 C80 -177.0(7) . . . . ?
C78 C79 C80 C81B -164.6(10) . . . . ?
C78 C79 C80 C81A 172.3(7) . . . . ?
C79 C80 C81A C82A 98.4(11) . . . . ?
C80 C81A C82A C83A -176.9(11) . . . . ?
C79 C80 C81B C82B -179.7(17) . . . . ?
C80 C81B C82B C83B 170.7(16) . . . . ?

_refine_diff_density_max         1.469
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_EV
_database_code_depnum_ccdc_archive 'CCDC 1823648'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;

_vrf_PLAT084_EV                  
;
RESPONSE: It's a really challenging structure to study and was examined
at room temperature. Disorder and disordered solvent make it weakly
scattering. Gives chemically useful information.     
;

_vrf_PLAT316_EV                  
;
RESPONSE: This is a false alert based on a rather short C-N bond length 
in a very strained molecule. The nitrogen in question forms three C-N 
bonds.    
;

_vrf_DIFMN02_EV                  
;
RESPONSE: It's a really challenging structure to study from room temperature
data. There is partially unresolved disorder in the cadmium positions.  
;

_vrf_PLAT097_EV                  
;
RESPONSE: It's a really challenging structure to study from room temperature
data. There is partially unresolved disorder in the cadmium positions.  
;


_vrf_PLAT082_EV                  
;
RESPONSE: It's a really challenging structure to study and was examined
at room temperature. Disorder and disordered solvent make it weakly
scattering. Gives chemically useful information.     
;


_vrf_PLAT306_EV                  
;
RESPONSE: Water molecules on which the hydrogen atoms have not been located.   
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.013 0.000 404 150 ' '
2 0.501 0.282 0.647 19 7 ' '
3 0.499 0.718 0.353 19 6 ' '
_platon_squeeze_details          
;
Looks like 8 extra water molecules in the cell. 
;



_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C36 H36 N24 O12), 4(C14 H18 N2), Cd5 Br9.56 Cl10.44
;

_chemical_formula_sum            'C128 H144 Br9.56 Cd5 Cl10.44 N56 O30'
_chemical_formula_weight         4642.84

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9882(11)
_cell_length_b                   15.3355(11)
_cell_length_c                   23.6644(17)
_cell_angle_alpha                83.034(2)
_cell_angle_beta                 79.110(2)
_cell_angle_gamma                61.125(2)
_cell_volume                     4674.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.279
_cell_measurement_theta_max      22.695

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    2.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
;
SADABS
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59315
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16518
_reflns_number_gt                9862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16518
_refine_ls_number_parameters     1053
_refine_ls_number_restraints     1690
_refine_ls_R_factor_all          0.2331
_refine_ls_R_factor_gt           0.1773
_refine_ls_wR_factor_ref         0.5171
_refine_ls_wR_factor_gt          0.4824
_refine_ls_goodness_of_fit_ref   1.960
_refine_ls_restrained_S_all      1.878
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5692(16) 0.2063(15) 0.3525(8) 0.059(4) Uani 1 1 d . U . . .
C2 C 0.6248(14) 0.3355(14) 0.3219(8) 0.055(4) Uani 1 1 d . U . . .
H2A H 0.621534 0.345474 0.362130 0.065 Uiso 1 1 calc R U . . .
H2B H 0.687915 0.333839 0.301224 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4839(14) 0.5066(14) 0.3247(8) 0.053(4) Uani 1 1 d . U . . .
C4 C 0.3364(15) 0.6720(13) 0.3049(8) 0.053(4) Uani 1 1 d . U . . .
H4A H 0.365970 0.716453 0.292460 0.063 Uiso 1 1 calc R U . . .
H4B H 0.315883 0.676227 0.346292 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1597(15) 0.7008(14) 0.3046(7) 0.051(4) Uani 1 1 d . U . . .
C6 C -0.0193(15) 0.7650(14) 0.2885(8) 0.057(4) Uani 1 1 d . U . . .
H6A H -0.065599 0.826942 0.270541 0.068 Uiso 1 1 calc R U . . .
H6B H -0.036878 0.772047 0.329878 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0476(13) 0.6187(13) 0.3129(8) 0.047(3) Uani 1 1 d . U . . .
C8 C -0.0990(14) 0.4867(13) 0.3127(8) 0.054(4) Uani 1 1 d . U . . .
H8A H -0.158895 0.494108 0.298356 0.065 Uiso 1 1 calc R U . . .
H8B H -0.117861 0.497871 0.353720 0.065 Uiso 1 1 calc R U . . .
C9 C 0.0533(14) 0.3313(13) 0.3378(7) 0.044(3) Uani 1 1 d . U . . .
C10 C 0.1739(14) 0.1624(12) 0.3583(6) 0.044(3) Uani 1 1 d . U . . .
H10A H 0.153892 0.110279 0.361930 0.053 Uiso 1 1 calc R U . . .
H10B H 0.158553 0.188899 0.396153 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3491(15) 0.1357(12) 0.3634(7) 0.046(3) Uani 1 1 d . U . . .
C12 C 0.5360(15) 0.0658(15) 0.3608(7) 0.054(4) Uani 1 1 d . U . . .
H12A H 0.516775 0.081520 0.401226 0.065 Uiso 1 1 calc R U . . .
H12B H 0.588007 -0.003638 0.358355 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6575(14) 0.0928(13) 0.2801(7) 0.051(3) Uani 1 1 d . U . . .
H13 H 0.715587 0.026639 0.285473 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6907(15) 0.1756(15) 0.2679(8) 0.057(4) Uani 1 1 d . U . . .
H14 H 0.765069 0.149334 0.266183 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5005(13) 0.4135(13) 0.2500(7) 0.042(3) Uani 1 1 d . U . . .
H15 H 0.473113 0.365938 0.256086 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4170(14) 0.5181(12) 0.2418(6) 0.042(3) Uani 1 1 d . U . . .
H16 H 0.350830 0.520094 0.241086 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2301(15) 0.7636(13) 0.2216(7) 0.051(3) Uani 1 1 d . U . . .
H17 H 0.237010 0.824030 0.221578 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1192(15) 0.7853(14) 0.2182(8) 0.055(3) Uani 1 1 d . U . . .
H18 H 0.073955 0.856242 0.210852 0.066 Uiso 1 1 calc R U . . .
C19 C -0.0624(13) 0.6836(14) 0.2172(8) 0.050(3) Uani 1 1 d . U . . .
H19 H -0.122753 0.745385 0.208032 0.060 Uiso 1 1 calc R U . . .
C20 C -0.0833(14) 0.5952(13) 0.2271(7) 0.049(3) Uani 1 1 d . U . . .
H20 H -0.153239 0.615200 0.220254 0.058 Uiso 1 1 calc R U . . .
C21 C -0.0065(14) 0.3278(13) 0.2562(7) 0.048(3) Uani 1 1 d . U . . .
H21 H -0.071904 0.331816 0.251415 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0705(14) 0.2249(13) 0.2741(7) 0.045(3) Uani 1 1 d . U . . .
H22 H 0.039689 0.180578 0.285999 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3398(14) 0.0463(11) 0.2939(7) 0.043(3) Uani 1 1 d . U . . .
H23 H 0.327586 -0.011312 0.303754 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4515(14) 0.0168(12) 0.2955(6) 0.043(3) Uani 1 1 d . U . . .
H24 H 0.492640 -0.054770 0.303576 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5879(15) 0.0234(14) 0.2159(8) 0.056(4) Uani 1 1 d . U . . .
H25A H 0.600368 0.016736 0.174500 0.067 Uiso 1 1 calc R U . . .
H25B H 0.633262 -0.040123 0.232899 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6085(13) 0.1755(13) 0.1892(8) 0.048(3) Uani 1 1 d . U . . .
C27 C 0.6641(15) 0.3014(14) 0.1838(9) 0.063(4) Uani 1 1 d . U . . .
H27A H 0.679438 0.292258 0.142573 0.076 Uiso 1 1 calc R U . . .
H27B H 0.721761 0.302957 0.195651 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5432(15) 0.4780(15) 0.1631(8) 0.053(4) Uani 1 1 d . U . . .
C29 C 0.4075(16) 0.6607(16) 0.1633(8) 0.063(4) Uani 1 1 d . U . . .
H29A H 0.428177 0.699621 0.181982 0.075 Uiso 1 1 calc R U . . .
H29B H 0.430828 0.662056 0.122279 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2373(15) 0.6808(13) 0.1429(7) 0.051(4) Uani 1 1 d . U . . .
C31 C 0.0589(15) 0.7237(15) 0.1421(9) 0.058(4) Uani 1 1 d . U . . .
H31A H 0.000968 0.790345 0.142670 0.070 Uiso 1 1 calc R U . . .
H31B H 0.085274 0.705833 0.102141 0.070 Uiso 1 1 calc R U . . .
C32 C 0.0567(13) 0.5660(13) 0.1498(7) 0.048(3) Uani 1 1 d . U . . .
C33 C -0.0081(13) 0.4385(13) 0.1660(7) 0.046(3) Uani 1 1 d . U . . .
H33A H 0.024695 0.424648 0.126367 0.055 Uiso 1 1 calc R U . . .
H33B H -0.078852 0.451829 0.168292 0.055 Uiso 1 1 calc R U . . .
C34 C 0.1290(13) 0.2648(12) 0.1818(7) 0.040(3) Uani 1 1 d . U . . .
C35 C 0.2398(14) 0.0922(12) 0.2148(7) 0.049(4) Uani 1 1 d . U . . .
H35A H 0.219166 0.043348 0.233256 0.059 Uiso 1 1 calc R U . . .
H35B H 0.262019 0.077647 0.174296 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4070(14) 0.0744(11) 0.2039(7) 0.045(3) Uani 1 1 d . U . . .
C37 C 0.646(2) 0.840(2) 0.4670(13) 0.123(11) Uani 1 1 d D U . . .
H37A H 0.659011 0.896556 0.459596 0.185 Uiso 1 1 calc R U . . .
H37B H 0.609135 0.839533 0.438314 0.185 Uiso 1 1 calc R U . . .
H37C H 0.606054 0.845206 0.504405 0.185 Uiso 1 1 calc R U . . .
C38 C 0.735(2) 0.7570(17) 0.4653(12) 0.112(9) Uani 1 1 d D U . . .
H38A H 0.773531 0.756823 0.494132 0.135 Uiso 1 1 calc R U . . .
H38B H 0.776627 0.751123 0.427731 0.135 Uiso 1 1 calc R U . . .
C39 C 0.7075(19) 0.6231(16) 0.5308(8) 0.071(6) Uani 1 1 d . U . . .
H39 H 0.708406 0.652616 0.562610 0.086 Uiso 1 1 calc R U . . .
C40 C 0.7037(16) 0.5387(15) 0.5396(7) 0.057(5) Uani 1 1 d . U . . .
H40 H 0.707735 0.509133 0.576348 0.068 Uiso 1 1 calc R U . . .
C41 C 0.6937(15) 0.4905(14) 0.4952(7) 0.053(4) Uani 1 1 d . U . . .
C42 C 0.677(3) 0.5514(19) 0.4392(9) 0.105(10) Uani 1 1 d . U . . .
H42 H 0.664286 0.527687 0.408840 0.126 Uiso 1 1 calc R U . . .
C43 C 0.679(3) 0.634(2) 0.4323(9) 0.115(11) Uani 1 1 d . U . . .
H43 H 0.660548 0.672825 0.398749 0.138 Uiso 1 1 calc R U . . .
C44 C 0.6881(15) 0.4020(14) 0.5018(7) 0.053(4) Uani 1 1 d . U . . .
C45 C 0.7616(15) 0.3216(14) 0.5353(7) 0.054(4) Uani 1 1 d . U . . .
H45 H 0.807078 0.329496 0.553424 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7577(18) 0.2361(15) 0.5376(9) 0.066(5) Uani 1 1 d . U . . .
H46 H 0.804490 0.183681 0.558194 0.079 Uiso 1 1 calc R U . . .
C47 C 0.6269(18) 0.2925(17) 0.4838(8) 0.067(5) Uani 1 1 d . U . . .
H47 H 0.584202 0.280664 0.465570 0.080 Uiso 1 1 calc R U . . .
C48 C 0.6197(15) 0.3853(15) 0.4798(7) 0.054(4) Uani 1 1 d . U . . .
H48 H 0.567845 0.437600 0.461994 0.065 Uiso 1 1 calc R U . . .
C49 C 0.698(2) 0.1171(17) 0.5226(13) 0.112(9) Uani 1 1 d D U . . .
H49A H 0.688865 0.102018 0.486089 0.135 Uiso 1 1 calc R U . . .
H49B H 0.766356 0.067288 0.529910 0.135 Uiso 1 1 calc R U . . .
C50 C 0.629(3) 0.105(3) 0.564(2) 0.21(2) Uani 1 1 d D U . . .
H50A H 0.639383 0.037822 0.563506 0.310 Uiso 1 1 calc R U . . .
H50B H 0.638399 0.116085 0.600864 0.310 Uiso 1 1 calc R U . . .
H50C H 0.560495 0.150999 0.556811 0.310 Uiso 1 1 calc R U . . .
C51 C 0.858(3) 0.532(3) 0.040(2) 0.184(19) Uani 1 1 d D U . . .
H51A H 0.914486 0.466625 0.046112 0.275 Uiso 1 1 calc R U . . .
H51B H 0.879882 0.565583 0.008324 0.275 Uiso 1 1 calc R U . . .
H51C H 0.838504 0.569181 0.074450 0.275 Uiso 1 1 calc R U . . .
C52 C 0.7781(17) 0.5234(16) 0.0298(12) 0.103(8) Uani 1 1 d D U . . .
H52A H 0.756012 0.489151 0.061948 0.123 Uiso 1 1 calc R U . . .
H52B H 0.797558 0.485539 -0.004446 0.123 Uiso 1 1 calc R U . . .
C53 C 0.6802(17) 0.6773(16) -0.0313(8) 0.065(5) Uani 1 1 d . U . . .
H53 H 0.727363 0.649641 -0.064120 0.078 Uiso 1 1 calc R U . . .
C54 C 0.5968(17) 0.7692(15) -0.0340(8) 0.060(4) Uani 1 1 d . U . . .
H54 H 0.586844 0.803232 -0.069449 0.072 Uiso 1 1 calc R U . . .
C55 C 0.5304(15) 0.8113(14) 0.0116(7) 0.051(4) Uani 1 1 d . U . . .
C56 C 0.5483(16) 0.7580(15) 0.0665(8) 0.058(4) Uani 1 1 d . U . . .
H56 H 0.506062 0.786791 0.100493 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6251(18) 0.6691(16) 0.0668(9) 0.066(5) Uani 1 1 d . U . . .
H57 H 0.633262 0.632717 0.101615 0.079 Uiso 1 1 calc R U . . .
C58 C 0.4395(15) 0.9105(13) 0.0079(7) 0.045(3) Uani 1 1 d . U . . .
C59 C 0.4015(16) 0.9792(16) 0.0498(8) 0.060(4) Uani 1 1 d . U . . .
H59 H 0.437952 0.966819 0.080165 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3086(19) 1.0678(16) 0.0478(9) 0.069(5) Uani 1 1 d . U . . .
H60 H 0.281906 1.112133 0.077554 0.082 Uiso 1 1 calc R U . . .
C61 C 0.294(2) 1.0233(19) -0.0370(9) 0.090(8) Uani 1 1 d . U . . .
H61 H 0.255254 1.035885 -0.066334 0.108 Uiso 1 1 calc R U . . .
C62 C 0.388(2) 0.9348(17) -0.0365(9) 0.089(8) Uani 1 1 d . U . . .
H62 H 0.414752 0.893061 -0.067594 0.106 Uiso 1 1 calc R U . . .
C63 C 0.166(2) 1.1885(18) 0.0062(14) 0.116(10) Uani 1 1 d D U . . .
H63A H 0.135016 1.206074 0.045738 0.140 Uiso 1 1 calc R U . . .
H63B H 0.183123 1.239622 -0.012617 0.140 Uiso 1 1 calc R U . . .
C64 C 0.105(3) 1.175(3) -0.0221(17) 0.155(15) Uani 1 1 d D U . . .
H64A H 0.041347 1.236357 -0.022977 0.232 Uiso 1 1 calc R U . . .
H64B H 0.138191 1.156920 -0.060792 0.232 Uiso 1 1 calc R U . . .
H64C H 0.090507 1.123666 -0.002949 0.232 Uiso 1 1 calc R U . . .
N1 N 0.6301(13) 0.2403(13) 0.3175(7) 0.060(3) Uani 1 1 d . U . . .
N2 N 0.5824(12) 0.1257(12) 0.3317(6) 0.057(3) Uani 1 1 d . U . . .
N3 N 0.4453(12) 0.0763(10) 0.3399(6) 0.051(3) Uani 1 1 d . U . . .
N4 N 0.2866(12) 0.1181(10) 0.3386(6) 0.048(3) Uani 1 1 d . U . . .
N5 N 0.1138(11) 0.2400(10) 0.3205(5) 0.043(3) Uani 1 1 d . U . . .
N6 N -0.0170(11) 0.3861(11) 0.3038(6) 0.048(3) Uani 1 1 d . U . . .
N7 N -0.0721(11) 0.5604(10) 0.2850(6) 0.047(3) Uani 1 1 d . U . . .
N8 N -0.0343(12) 0.6857(11) 0.2732(6) 0.053(3) Uani 1 1 d . U . . .
N9 N 0.0827(12) 0.7488(11) 0.2715(6) 0.053(3) Uani 1 1 d . U . . .
N10 N 0.2470(12) 0.7036(11) 0.2775(6) 0.050(3) Uani 1 1 d . U . . .
N11 N 0.4123(13) 0.5723(11) 0.2912(6) 0.055(4) Uani 1 1 d . U . . .
N12 N 0.5417(12) 0.4166(12) 0.3009(6) 0.057(4) Uani 1 1 d . U . . .
N13 N 0.6535(11) 0.2235(11) 0.2108(6) 0.051(3) Uani 1 1 d . U . . .
N14 N 0.6117(12) 0.1004(11) 0.2292(6) 0.053(3) Uani 1 1 d . U . . .
N15 N 0.4834(12) 0.0476(10) 0.2373(6) 0.048(3) Uani 1 1 d . U . . .
N16 N 0.3233(12) 0.0802(10) 0.2382(6) 0.049(3) Uani 1 1 d . U . . .
N17 N 0.1482(12) 0.1924(10) 0.2203(5) 0.045(3) Uani 1 1 d . U . . .
N18 N 0.0463(11) 0.3497(11) 0.2032(6) 0.047(3) Uani 1 1 d . U . . .
N19 N -0.0074(11) 0.5271(11) 0.1830(6) 0.051(3) Uani 1 1 d . U . . .
N20 N 0.0236(12) 0.6551(11) 0.1711(6) 0.051(3) Uani 1 1 d . U . . .
N21 N 0.1385(13) 0.7237(11) 0.1683(6) 0.055(3) Uani 1 1 d . U . . .
N22 N 0.2938(13) 0.7014(12) 0.1750(6) 0.058(3) Uani 1 1 d . U . . .
N23 N 0.4534(12) 0.5534(12) 0.1877(6) 0.055(3) Uani 1 1 d . U . . .
N24 N 0.5714(12) 0.3967(12) 0.1962(7) 0.055(3) Uani 1 1 d . U . . .
N25 N 0.7103(17) 0.6717(13) 0.4772(7) 0.082(5) Uani 1 1 d D U . . .
N26 N 0.6970(14) 0.2163(12) 0.5149(6) 0.064(4) Uani 1 1 d D U . . .
N27 N 0.6927(12) 0.6263(12) 0.0212(7) 0.058(4) Uani 1 1 d D U . . .
N28 N 0.2596(15) 1.0878(13) 0.0033(7) 0.076(5) Uani 1 1 d D U . . .
O1 O 0.5169(11) 0.2470(11) 0.3992(5) 0.066(4) Uani 1 1 d . U . . .
O2 O 0.3235(11) 0.1887(9) 0.4044(5) 0.062(3) Uani 1 1 d . U . . .
O3 O 0.0602(11) 0.3681(9) 0.3823(5) 0.060(3) Uani 1 1 d . U . . .
O4 O -0.0446(11) 0.6124(10) 0.3631(6) 0.066(4) Uani 1 1 d . U . . .
O5 O 0.1498(12) 0.6648(11) 0.3537(5) 0.068(4) Uani 1 1 d . U . . .
O6 O 0.4965(12) 0.5301(11) 0.3705(6) 0.071(4) Uani 1 1 d . U . . .
O7 O 0.5803(10) 0.1969(9) 0.1431(5) 0.054(3) Uani 1 1 d . U . . .
O8 O 0.4198(10) 0.0915(9) 0.1495(5) 0.053(3) Uani 1 1 d . U . . .
O9 O 0.1839(9) 0.2621(9) 0.1327(5) 0.049(3) Uani 1 1 d . U . . .
O10 O 0.1171(11) 0.5285(11) 0.1082(5) 0.065(4) Uani 1 1 d . U . . .
O11 O 0.2739(13) 0.6301(11) 0.0991(6) 0.079(4) Uani 1 1 d . U . . .
O12 O 0.5894(11) 0.4863(11) 0.1143(6) 0.070(4) Uani 1 1 d . U . . .
O1W O 0.1940(15) 0.4518(14) 0.3484(8) 0.098(5) Uiso 1 1 d . . . . .
O2W O -0.018(2) 0.374(2) 0.5270(14) 0.179(11) Uiso 1 1 d . . . . .
O3W O 0.042(2) 0.1899(19) 0.5045(11) 0.137(8) Uiso 1 1 d . . . . .
Cd2 Cd 0.62932(11) 0.73672(10) 0.22532(6) 0.0517(5) Uani 1 1 d . U . . .
Br1 Br 0.6818(2) 0.55221(19) 0.22818(15) 0.0987(10) Uani 1 1 d . U . . .
Cl6 Cl 0.6855(3) 0.7799(3) 0.30728(14) 0.0366(9) Uani 1 1 d . U . . .
Cl7 Cl 0.7260(3) 0.7791(3) 0.13677(15) 0.0439(10) Uani 1 1 d . U . . .
Cl8 Cl 0.4434(3) 0.8377(3) 0.2206(2) 0.0513(11) Uani 1 1 d . U . . .
Cd1A Cd -0.0433(7) 1.0380(7) 0.3923(2) 0.0723(15) Uani 0.5 1 d D U P A 1
Cl1A Cl 0.1199(8) 0.9460(8) 0.3234(5) 0.0632(11) Uiso 0.5 1 d D U P A 1
Br2A Br -0.1331(5) 1.2262(5) 0.3807(3) 0.0876(8) Uiso 0.5 1 d D U P A 1
Br3A Br -0.1792(5) 0.9880(5) 0.3838(3) 0.0876(8) Uiso 0.5 1 d D U P A 1
Cl4A Cl 0.000000 1.000000 0.500000 0.0876(8) Uiso 1 2 d DS U P A 1
Cd1B Cd -0.0429(7) 1.0405(7) 0.3679(2) 0.0723(15) Uani 0.5 1 d D U P B 2
Br1B Br 0.1442(4) 0.9345(3) 0.3427(2) 0.0632(11) Uiso 0.5 1 d D U P B 2
Br2B Br -0.1123(5) 1.2260(5) 0.3920(3) 0.0876(8) Uiso 0.5 1 d D U P B 2
Br3B Br -0.1624(5) 0.9595(5) 0.3953(3) 0.0876(8) Uiso 0.5 1 d D U P B 2
Cl4B Cl -0.0419(5) 1.0653(5) 0.2527(3) 0.0876(8) Uiso 1 1 d . U . . .
Cd3 Cd -0.02535(19) 1.07602(19) 0.14461(13) 0.0581(8) Uani 0.5 1 d D U P B 1
Cl1G Cl -0.1427(18) 1.0142(19) 0.1255(12) 0.0711(8) Uiso 0.225 1 d D U P B 1
Br1G Br -0.1412(7) 0.9890(7) 0.1551(4) 0.0711(8) Uiso 0.275 1 d D U P B 1
Br1C Br -0.0757(4) 1.2583(3) 0.1230(2) 0.0711(8) Uiso 0.5 1 d D U P B 1
Br1E Br 0.1642(4) 0.9572(3) 0.1132(2) 0.0711(8) Uiso 0.5 1 d D U P B 1


_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 O1 1.26(2) . ?
C1 N2 1.30(2) . ?
C1 N1 1.36(3) . ?
C2 N12 1.39(2) . ?
C2 N1 1.44(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O6 1.256(19) . ?
C3 N12 1.35(2) . ?
C3 N11 1.37(2) . ?
C4 N11 1.43(2) . ?
C4 N10 1.44(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O5 1.24(2) . ?
C5 N10 1.36(2) . ?
C5 N9 1.37(2) . ?
C6 N9 1.41(2) . ?
C6 N8 1.44(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O4 1.19(2) . ?
C7 N8 1.37(2) . ?
C7 N7 1.39(2) . ?
C8 N7 1.42(2) . ?
C8 N6 1.44(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O3 1.297(19) . ?
C9 N5 1.31(2) . ?
C9 N6 1.33(2) . ?
C10 N5 1.43(2) . ?
C10 N4 1.48(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.223(19) . ?
C11 N3 1.33(2) . ?
C11 N4 1.34(2) . ?
C12 N2 1.44(2) . ?
C12 N3 1.46(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.45(2) . ?
C13 N14 1.46(2) . ?
C13 C14 1.55(3) . ?
C13 H13 0.9800 . ?
C14 N1 1.48(2) . ?
C14 N13 1.52(2) . ?
C14 H14 0.9800 . ?
C15 N24 1.46(2) . ?
C15 N12 1.470(19) . ?
C15 C16 1.50(2) . ?
C15 H15 0.9800 . ?
C16 N23 1.44(2) . ?
C16 N11 1.488(19) . ?
C16 H16 0.9800 . ?
C17 N22 1.42(2) . ?
C17 N10 1.51(2) . ?
C17 C18 1.55(3) . ?
C17 H17 0.9800 . ?
C18 N9 1.44(2) . ?
C18 N21 1.50(2) . ?
C18 H18 0.9800 . ?
C19 N20 1.44(2) . ?
C19 N8 1.47(2) . ?
C19 C20 1.52(3) . ?
C19 H19 0.9800 . ?
C20 N7 1.42(2) . ?
C20 N19 1.46(2) . ?
C20 H20 0.9800 . ?
C21 N18 1.45(2) . ?
C21 N6 1.46(2) . ?
C21 C22 1.51(2) . ?
C21 H21 0.9800 . ?
C22 N5 1.47(2) . ?
C22 N17 1.50(2) . ?
C22 H22 0.9800 . ?
C23 N16 1.38(2) . ?
C23 N4 1.44(2) . ?
C23 C24 1.51(2) . ?
C23 H23 0.9800 . ?
C24 N3 1.436(19) . ?
C24 N15 1.47(2) . ?
C24 H24 0.9800 . ?
C25 N15 1.43(2) . ?
C25 N14 1.47(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O7 1.20(2) . ?
C26 N14 1.39(2) . ?
C26 N13 1.40(2) . ?
C27 N13 1.35(2) . ?
C27 N24 1.46(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O12 1.26(2) . ?
C28 N24 1.31(2) . ?
C28 N23 1.36(2) . ?
C29 N22 1.49(3) . ?
C29 N23 1.53(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O11 1.25(2) . ?
C30 N21 1.34(2) . ?
C30 N22 1.40(2) . ?
C31 N20 1.44(2) . ?
C31 N21 1.45(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O10 1.19(2) . ?
C32 N20 1.34(2) . ?
C32 N19 1.43(2) . ?
C33 N19 1.47(2) . ?
C33 N18 1.48(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O9 1.283(19) . ?
C34 N17 1.30(2) . ?
C34 N18 1.36(2) . ?
C35 N16 1.39(2) . ?
C35 N17 1.49(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O8 1.279(19) . ?
C36 N16 1.33(2) . ?
C36 N15 1.38(2) . ?
C37 C38 1.33(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N25 1.507(19) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.31(3) . ?
C39 N25 1.39(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.42(2) . ?
C40 H40 0.9300 . ?
C41 C44 1.39(3) . ?
C41 C42 1.51(3) . ?
C42 C43 1.28(3) . ?
C42 H42 0.9300 . ?
C43 N25 1.51(3) . ?
C43 H43 0.9300 . ?
C44 C48 1.37(2) . ?
C44 C45 1.46(2) . ?
C45 C46 1.33(3) . ?
C45 H45 0.9300 . ?
C46 N26 1.30(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.37(3) . ?
C47 N26 1.38(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.35(2) . ?
C49 N26 1.503(19) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.34(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N27 1.497(19) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.36(3) . ?
C53 N27 1.38(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.31(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.45(2) . ?
C55 C58 1.48(3) . ?
C56 C57 1.29(3) . ?
C56 H56 0.9300 . ?
C57 N27 1.32(3) . ?
C57 H57 0.9300 . ?
C58 C62 1.33(3) . ?
C58 C59 1.37(3) . ?
C59 C60 1.40(3) . ?
C59 H59 0.9300 . ?
C60 N28 1.32(3) . ?
C60 H60 0.9300 . ?
C61 N28 1.30(3) . ?
C61 C62 1.41(3) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.34(2) . ?
C63 N28 1.500(19) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
Cd2 Cl8 2.467(4) . ?
Cd2 Cl7 2.519(4) . ?
Cd2 Cl6 2.525(4) . ?
Cd2 Br1 2.540(3) . ?
Cd1A Cl1A 2.521(12) . ?
Cd1A Br2A 2.531(10) . ?
Cd1A Br3A 2.545(10) . ?
Cd1A Cl4A 2.674(6) . ?
Cd1B Br1B 2.461(10) . ?
Cd1B Br3B 2.587(10) . ?
Cd1B Br2B 2.610(10) . ?
Cd1B Cl4B 2.705(9) . ?
Cl4B Cd3 2.515(7) . ?
Cd3 Cl1G 2.492(15) . ?
Cd3 Br1C 2.532(5) . ?
Cd3 Br1E 2.545(5) . ?
Cd3 Br1G 2.618(8) . ?
Cl1G Br1G 0.75(3) . ?

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
O1 C1 N2 129(2) . . ?
O1 C1 N1 121.9(17) . . ?
N2 C1 N1 108.9(17) . . ?
N12 C2 N1 115.0(14) . . ?
N12 C2 H2A 108.5 . . ?
N1 C2 H2A 108.5 . . ?
N12 C2 H2B 108.5 . . ?
N1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O6 C3 N12 124.8(17) . . ?
O6 C3 N11 123.3(17) . . ?
N12 C3 N11 111.8(14) . . ?
N11 C4 N10 111.5(13) . . ?
N11 C4 H4A 109.3 . . ?
N10 C4 H4A 109.3 . . ?
N11 C4 H4B 109.3 . . ?
N10 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O5 C5 N10 124.7(18) . . ?
O5 C5 N9 124.7(18) . . ?
N10 C5 N9 110.4(16) . . ?
N9 C6 N8 112.7(15) . . ?
N9 C6 H6A 109.0 . . ?
N8 C6 H6A 109.0 . . ?
N9 C6 H6B 109.0 . . ?
N8 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O4 C7 N8 127.9(17) . . ?
O4 C7 N7 124.1(18) . . ?
N8 C7 N7 107.9(14) . . ?
N7 C8 N6 113.3(14) . . ?
N7 C8 H8A 108.9 . . ?
N6 C8 H8A 108.9 . . ?
N7 C8 H8B 108.9 . . ?
N6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 N5 125.4(17) . . ?
O3 C9 N6 121.5(16) . . ?
N5 C9 N6 113.0(14) . . ?
N5 C10 N4 113.6(13) . . ?
N5 C10 H10A 108.9 . . ?
N4 C10 H10A 108.9 . . ?
N5 C10 H10B 108.9 . . ?
N4 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O2 C11 N3 126.0(17) . . ?
O2 C11 N4 126.2(18) . . ?
N3 C11 N4 107.4(14) . . ?
N2 C12 N3 117.1(14) . . ?
N2 C12 H12A 108.0 . . ?
N3 C12 H12A 108.0 . . ?
N2 C12 H12B 108.0 . . ?
N3 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
N2 C13 N14 113.0(15) . . ?
N2 C13 C14 102.7(14) . . ?
N14 C13 C14 102.8(14) . . ?
N2 C13 H13 112.5 . . ?
N14 C13 H13 112.5 . . ?
C14 C13 H13 112.5 . . ?
N1 C14 N13 113.2(15) . . ?
N1 C14 C13 101.5(15) . . ?
N13 C14 C13 103.5(13) . . ?
N1 C14 H14 112.6 . . ?
N13 C14 H14 112.6 . . ?
C13 C14 H14 112.6 . . ?
N24 C15 N12 114.7(14) . . ?
N24 C15 C16 103.1(13) . . ?
N12 C15 C16 104.6(12) . . ?
N24 C15 H15 111.3 . . ?
N12 C15 H15 111.3 . . ?
C16 C15 H15 111.3 . . ?
N23 C16 N11 111.8(13) . . ?
N23 C16 C15 104.8(14) . . ?
N11 C16 C15 104.8(13) . . ?
N23 C16 H16 111.7 . . ?
N11 C16 H16 111.7 . . ?
C15 C16 H16 111.7 . . ?
N22 C17 N10 109.8(14) . . ?
N22 C17 C18 105.9(14) . . ?
N10 C17 C18 100.1(14) . . ?
N22 C17 H17 113.4 . . ?
N10 C17 H17 113.4 . . ?
C18 C17 H17 113.4 . . ?
N9 C18 N21 112.4(15) . . ?
N9 C18 C17 107.1(14) . . ?
N21 C18 C17 100.7(14) . . ?
N9 C18 H18 112.0 . . ?
N21 C18 H18 112.0 . . ?
C17 C18 H18 112.0 . . ?
N20 C19 N8 112.8(14) . . ?
N20 C19 C20 104.7(14) . . ?
N8 C19 C20 101.0(14) . . ?
N20 C19 H19 112.5 . . ?
N8 C19 H19 112.5 . . ?
C20 C19 H19 112.5 . . ?
N7 C20 N19 115.8(14) . . ?
N7 C20 C19 107.5(14) . . ?
N19 C20 C19 102.6(14) . . ?
N7 C20 H20 110.2 . . ?
N19 C20 H20 110.2 . . ?
C19 C20 H20 110.2 . . ?
N18 C21 N6 112.4(14) . . ?
N18 C21 C22 103.8(14) . . ?
N6 C21 C22 101.4(13) . . ?
N18 C21 H21 112.8 . . ?
N6 C21 H21 112.8 . . ?
C22 C21 H21 112.8 . . ?
N5 C22 N17 111.2(14) . . ?
N5 C22 C21 105.1(13) . . ?
N17 C22 C21 101.7(13) . . ?
N5 C22 H22 112.7 . . ?
N17 C22 H22 112.7 . . ?
C21 C22 H22 112.7 . . ?
N16 C23 N4 117.5(14) . . ?
N16 C23 C24 105.8(14) . . ?
N4 C23 C24 102.0(13) . . ?
N16 C23 H23 110.3 . . ?
N4 C23 H23 110.3 . . ?
C24 C23 H23 110.3 . . ?
N3 C24 N15 113.5(13) . . ?
N3 C24 C23 103.5(14) . . ?
N15 C24 C23 101.9(13) . . ?
N3 C24 H24 112.4 . . ?
N15 C24 H24 112.4 . . ?
C23 C24 H24 112.4 . . ?
N15 C25 N14 111.3(14) . . ?
N15 C25 H25A 109.4 . . ?
N14 C25 H25A 109.4 . . ?
N15 C25 H25B 109.4 . . ?
N14 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O7 C26 N14 130.9(17) . . ?
O7 C26 N13 122.6(17) . . ?
N14 C26 N13 106.4(14) . . ?
N13 C27 N24 112.4(16) . . ?
N13 C27 H27A 109.1 . . ?
N24 C27 H27A 109.1 . . ?
N13 C27 H27B 109.1 . . ?
N24 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O12 C28 N24 125.8(18) . . ?
O12 C28 N23 123.3(18) . . ?
N24 C28 N23 110.9(16) . . ?
N22 C29 N23 106.3(15) . . ?
N22 C29 H29A 110.5 . . ?
N23 C29 H29A 110.5 . . ?
N22 C29 H29B 110.5 . . ?
N23 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O11 C30 N21 126.8(18) . . ?
O11 C30 N22 125.2(19) . . ?
N21 C30 N22 108.0(15) . . ?
N20 C31 N21 112.5(15) . . ?
N20 C31 H31A 109.1 . . ?
N21 C31 H31A 109.1 . . ?
N20 C31 H31B 109.1 . . ?
N21 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O10 C32 N20 129.8(18) . . ?
O10 C32 N19 124.5(17) . . ?
N20 C32 N19 105.2(14) . . ?
N19 C33 N18 112.0(13) . . ?
N19 C33 H33A 109.2 . . ?
N18 C33 H33A 109.2 . . ?
N19 C33 H33B 109.2 . . ?
N18 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O9 C34 N17 126.5(15) . . ?
O9 C34 N18 123.2(15) . . ?
N17 C34 N18 110.0(14) . . ?
N16 C35 N17 115.7(13) . . ?
N16 C35 H35A 108.4 . . ?
N17 C35 H35A 108.4 . . ?
N16 C35 H35B 108.4 . . ?
N17 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
O8 C36 N16 128.9(16) . . ?
O8 C36 N15 122.9(17) . . ?
N16 C36 N15 108.3(14) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 N25 107(3) . . ?
C37 C38 H38A 110.3 . . ?
N25 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
N25 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C40 C39 N25 124.8(17) . . ?
C40 C39 H39 117.6 . . ?
N25 C39 H39 117.6 . . ?
C39 C40 C41 122.8(18) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C44 C41 C40 125.7(16) . . ?
C44 C41 C42 120.7(16) . . ?
C40 C41 C42 113.2(17) . . ?
C43 C42 C41 122.3(19) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 N25 122(2) . . ?
C42 C43 H43 119.2 . . ?
N25 C43 H43 119.2 . . ?
C48 C44 C41 125.2(17) . . ?
C48 C44 C45 118.7(18) . . ?
C41 C44 C45 116.2(16) . . ?
C46 C45 C44 114.2(18) . . ?
C46 C45 H45 122.9 . . ?
C44 C45 H45 122.9 . . ?
N26 C46 C45 129(2) . . ?
N26 C46 H46 115.7 . . ?
C45 C46 H46 115.7 . . ?
C48 C47 N26 120.5(19) . . ?
C48 C47 H47 119.8 . . ?
N26 C47 H47 119.8 . . ?
C47 C48 C44 120.6(19) . . ?
C47 C48 H48 119.7 . . ?
C44 C48 H48 119.7 . . ?
C50 C49 N26 119(3) . . ?
C50 C49 H49A 107.5 . . ?
N26 C49 H49A 107.5 . . ?
C50 C49 H49B 107.5 . . ?
N26 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51 C52 N27 108(3) . . ?
C51 C52 H52A 110.1 . . ?
N27 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
N27 C52 H52B 110.1 . . ?
H52A C52 H52B 108.5 . . ?
C54 C53 N27 118.3(18) . . ?
C54 C53 H53 120.8 . . ?
N27 C53 H53 120.8 . . ?
C55 C54 C53 122.4(19) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C54 C55 C56 118.0(19) . . ?
C54 C55 C58 121.8(17) . . ?
C56 C55 C58 120.2(16) . . ?
C57 C56 C55 117.7(19) . . ?
C57 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
C56 C57 N27 124.6(19) . . ?
C56 C57 H57 117.7 . . ?
N27 C57 H57 117.7 . . ?
C62 C58 C59 117.0(19) . . ?
C62 C58 C55 119.8(17) . . ?
C59 C58 C55 123.1(16) . . ?
C58 C59 C60 121.2(18) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
N28 C60 C59 119.4(18) . . ?
N28 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
N28 C61 C62 121(2) . . ?
N28 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C58 C62 C61 121(2) . . ?
C58 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 N28 102(3) . . ?
C64 C63 H63A 111.3 . . ?
N28 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
N28 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 N1 C2 124.6(16) . . ?
C1 N1 C14 112.0(16) . . ?
C2 N1 C14 122.7(16) . . ?
C1 N2 C12 123.3(16) . . ?
C1 N2 C13 114.9(17) . . ?
C12 N2 C13 121.4(15) . . ?
C11 N3 C24 113.3(15) . . ?
C11 N3 C12 123.3(14) . . ?
C24 N3 C12 123.2(15) . . ?
C11 N4 C23 113.7(15) . . ?
C11 N4 C10 123.0(13) . . ?
C23 N4 C10 123.1(14) . . ?
C9 N5 C10 121.4(13) . . ?
C9 N5 C22 107.6(14) . . ?
C10 N5 C22 124.3(13) . . ?
C9 N6 C8 127.0(14) . . ?
C9 N6 C21 110.5(14) . . ?
C8 N6 C21 122.3(15) . . ?
C7 N7 C20 110.5(15) . . ?
C7 N7 C8 124.7(15) . . ?
C20 N7 C8 124.1(15) . . ?
C7 N8 C6 122.8(15) . . ?
C7 N8 C19 112.7(15) . . ?
C6 N8 C19 122.8(16) . . ?
C5 N9 C6 124.8(16) . . ?
C5 N9 C18 110.2(16) . . ?
C6 N9 C18 124.9(16) . . ?
C5 N10 C4 123.3(15) . . ?
C5 N10 C17 111.8(15) . . ?
C4 N10 C17 123.6(15) . . ?
C3 N11 C4 126.2(13) . . ?
C3 N11 C16 108.4(14) . . ?
C4 N11 C16 125.0(14) . . ?
C3 N12 C2 126.4(14) . . ?
C3 N12 C15 109.9(14) . . ?
C2 N12 C15 123.6(15) . . ?
C27 N13 C26 123.9(16) . . ?
C27 N13 C14 124.5(16) . . ?
C26 N13 C14 111.6(14) . . ?
C26 N14 C13 115.6(15) . . ?
C26 N14 C25 121.2(14) . . ?
C13 N14 C25 122.3(15) . . ?
C36 N15 C25 125.4(14) . . ?
C36 N15 C24 109.6(15) . . ?
C25 N15 C24 122.4(14) . . ?
C36 N16 C23 113.4(15) . . ?
C36 N16 C35 120.1(14) . . ?
C23 N16 C35 124.1(16) . . ?
C34 N17 C35 125.1(14) . . ?
C34 N17 C22 111.5(14) . . ?
C35 N17 C22 123.2(13) . . ?
C34 N18 C21 110.6(14) . . ?
C34 N18 C33 122.4(13) . . ?
C21 N18 C33 121.5(14) . . ?
C32 N19 C20 112.4(14) . . ?
C32 N19 C33 121.8(14) . . ?
C20 N19 C33 124.7(14) . . ?
C32 N20 C31 120.9(16) . . ?
C32 N20 C19 115.0(15) . . ?
C31 N20 C19 123.0(15) . . ?
C30 N21 C31 121.1(16) . . ?
C30 N21 C18 113.2(15) . . ?
C31 N21 C18 124.7(16) . . ?
C30 N22 C17 112.1(16) . . ?
C30 N22 C29 124.4(16) . . ?
C17 N22 C29 123.5(15) . . ?
C28 N23 C16 109.6(15) . . ?
C28 N23 C29 123.3(15) . . ?
C16 N23 C29 126.8(15) . . ?
C28 N24 C15 111.3(15) . . ?
C28 N24 C27 126.0(16) . . ?
C15 N24 C27 122.5(15) . . ?
C39 N25 C38 124.5(18) . . ?
C39 N25 C43 112.8(17) . . ?
C38 N25 C43 122.6(19) . . ?
C46 N26 C47 117.1(17) . . ?
C46 N26 C49 123(2) . . ?
C47 N26 C49 120(2) . . ?
C57 N27 C53 118.9(17) . . ?
C57 N27 C52 117.3(18) . . ?
C53 N27 C52 123.9(18) . . ?
C61 N28 C60 120(2) . . ?
C61 N28 C63 127(2) . . ?
C60 N28 C63 112.2(19) . . ?
Cl8 Cd2 Cl7 108.00(16) . . ?
Cl8 Cd2 Cl6 113.52(14) . . ?
Cl7 Cd2 Cl6 103.67(13) . . ?
Cl8 Cd2 Br1 110.40(12) . . ?
Cl7 Cd2 Br1 109.55(14) . . ?
Cl6 Cd2 Br1 111.39(12) . . ?
Cl1A Cd1A Br2A 116.3(4) . . ?
Cl1A Cd1A Br3A 111.6(4) . . ?
Br2A Cd1A Br3A 104.8(4) . . ?
Cl1A Cd1A Cl4A 109.2(4) . . ?
Br2A Cd1A Cl4A 104.9(3) . . ?
Br3A Cd1A Cl4A 109.6(3) . . ?
Cd1A Cl4A Cd1A 180.0 2_576 . ?
Br1B Cd1B Br3B 119.7(4) . . ?
Br1B Cd1B Br2B 119.0(4) . . ?
Br3B Cd1B Br2B 119.4(4) . . ?
Br1B Cd1B Cl4B 84.7(3) . . ?
Br3B Cd1B Cl4B 100.2(3) . . ?
Br2B Cd1B Cl4B 98.4(3) . . ?
Cl1G Cd3 Cl4B 103.1(7) . . ?
Cl1G Cd3 Br1C 118.2(6) . . ?
Cl4B Cd3 Br1C 101.9(2) . . ?
Cl1G Cd3 Br1E 113.2(6) . . ?
Cl4B Cd3 Br1E 103.1(2) . . ?
Br1C Cd3 Br1E 114.44(17) . . ?
Cl1G Cd3 Br1G 16.7(6) . . ?
Cl4B Cd3 Br1G 87.3(3) . . ?
Br1C Cd3 Br1G 128.3(2) . . ?
Br1E Cd3 Br1G 112.5(2) . . ?
Br1G Cl1G Cd3 91.2(15) . . ?
Cl1G Br1G Cd3 72.1(14) . . ?

_refine_diff_density_max         9.339
_refine_diff_density_min         -5.667
_refine_diff_density_rms         0.338



