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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1505620'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) O1w etc
RESPONSE: The majority of hydrogen atoms were not located in this study.
The addition of hydrogens to water molecules in structures such as this is 
a difficult problem. The model employed does not have hydrogen atoms on
the water molecules. To add them at arbitrary positions would be an 
extremely dubious procedure. 
;

_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact 
RESPONSE: This contact is suggestive of a hydrogen bond between water and
another molecule (often water). Hydrogen atoms were not identified in 
Fourier difference maps so were not added. 
;

_vrf_PLAT234_shelx               
;
RESPONSE: The organic cation is relatively poorly determined. Given the
temperature, it is possible that this alert shows there is some 
unresolved minor disorder but this is chemically unimportant. 
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H76 Br2.09 Cd2 Cl5.91 N30 O26.50'
_chemical_formula_weight         2290.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5609(8)
_cell_length_b                   26.6596(13)
_cell_length_c                   19.7774(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.521(2)
_cell_angle_gamma                90
_cell_volume                     9199.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16205
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             4606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.630
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.881
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83045
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.528
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17846
_reflns_number_gt                10571
_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.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+22.7391P] 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         17846
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_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 -0.0935(7) 0.5851(5) 0.5544(6) 0.124(3) Uani 1 1 d . . . . .
H1 H -0.1129 0.5963 0.5936 0.148 Uiso 1 1 calc R U . . .
C2 C -0.0515(7) 0.5415(4) 0.5566(5) 0.118(4) Uani 1 1 d . . . . .
H2 H -0.0433 0.5236 0.5971 0.141 Uiso 1 1 calc R U . . .
C3 C -0.0215(5) 0.5240(3) 0.5000(4) 0.089(3) Uani 1 1 d . . . . .
C4 C -0.0341(6) 0.5539(4) 0.4417(5) 0.112(3) Uani 1 1 d . . . . .
H4 H -0.0141 0.5444 0.4021 0.134 Uiso 1 1 calc R U . . .
C5 C -0.0759(7) 0.5974(5) 0.4431(6) 0.119(4) Uani 1 1 d . . . . .
H5 H -0.0825 0.6173 0.4043 0.142 Uiso 1 1 calc R U . . .
C6 C -0.1533(6) 0.6577(4) 0.4943(7) 0.137(4) Uani 1 1 d D . . . .
H6A H -0.1927 0.6543 0.5246 0.165 Uiso 1 1 calc R U . . .
H6B H -0.1785 0.6619 0.4485 0.165 Uiso 1 1 calc R U . . .
C7 C -0.1070(5) 0.7028(3) 0.5136(4) 0.095(3) Uani 1 1 d D . . . .
H7A H -0.0900 0.7013 0.5620 0.114 Uiso 1 1 calc R U . . .
H7B H -0.0618 0.7023 0.4897 0.114 Uiso 1 1 calc R U . . .
C8 C -0.1477(6) 0.7505(4) 0.4988(5) 0.122(3) Uani 1 1 d D . . . .
H8A H -0.1963 0.7494 0.5178 0.146 Uiso 1 1 calc R U . . .
H8B H -0.1588 0.7542 0.4498 0.146 Uiso 1 1 calc R U . . .
C9 C -0.1033(7) 0.7961(4) 0.5269(6) 0.132(4) Uani 1 1 d D . . . .
H9A H -0.1010 0.7958 0.5761 0.158 Uiso 1 1 calc R U . . .
H9B H -0.0512 0.7938 0.5153 0.158 Uiso 1 1 calc R U . . .
C10 C -0.1366(8) 0.8440(5) 0.5012(6) 0.156(5) Uani 1 1 d D . . . .
H10A H -0.1902 0.8456 0.5086 0.187 Uiso 1 1 calc R U . . .
H10B H -0.1331 0.8468 0.4528 0.187 Uiso 1 1 calc R U . . .
C11 C -0.0932(7) 0.8856(5) 0.5384(8) 0.190(7) Uani 1 1 d D . . . .
H11A H -0.1143 0.9172 0.5222 0.285 Uiso 1 1 calc R U . . .
H11B H -0.0972 0.8825 0.5862 0.285 Uiso 1 1 calc R U . . .
H11C H -0.0403 0.8838 0.5306 0.285 Uiso 1 1 calc R U . . .
C12 C 0.5930(5) 0.4866(4) 0.3785(6) 0.112(3) Uani 1 1 d . U . . .
H12 H 0.6224 0.5042 0.3501 0.134 Uiso 1 1 calc R U . . .
C13 C 0.5624(5) 0.5107(4) 0.4283(5) 0.112(3) Uani 1 1 d . U . . .
H13 H 0.5717 0.5448 0.4340 0.135 Uiso 1 1 calc R U . . .
C14 C 0.5170(4) 0.4868(4) 0.4719(4) 0.099(3) Uani 1 1 d . U . . .
C15 C 0.5068(6) 0.4358(4) 0.4607(5) 0.130(3) Uani 1 1 d . U . . .
H15 H 0.4777 0.4175 0.4884 0.156 Uiso 1 1 calc R U . . .
C16 C 0.5391(6) 0.4114(5) 0.4089(5) 0.134(4) Uani 1 1 d . U . . .
H16 H 0.5314 0.3773 0.4016 0.160 Uiso 1 1 calc R U . . .
C17 C 0.6170(5) 0.4094(4) 0.3156(5) 0.119(3) Uani 1 1 d D U . . .
H17A H 0.5771 0.3913 0.2877 0.142 Uiso 1 1 calc R U . . .
H17B H 0.6400 0.4329 0.2866 0.142 Uiso 1 1 calc R U . . .
C18 C 0.6768(8) 0.3730(5) 0.3448(6) 0.163(5) Uani 1 1 d D U . . .
H18A H 0.6530 0.3495 0.3733 0.196 Uiso 1 1 calc R U . . .
H18B H 0.7153 0.3914 0.3739 0.196 Uiso 1 1 calc R U . . .
C19 C 0.7168(10) 0.3434(7) 0.2936(8) 0.205(6) Uani 1 1 d D U . . .
H19A H 0.7393 0.3671 0.2643 0.246 Uiso 1 1 calc R U . . .
H19B H 0.7586 0.3248 0.3183 0.246 Uiso 1 1 calc R U . . .
C20 C 0.6722(11) 0.3102(8) 0.2530(10) 0.264(10) Uani 1 1 d D U . . .
H20A H 0.6366 0.3300 0.2227 0.317 Uiso 1 1 calc R U . . .
H20B H 0.6418 0.2916 0.2824 0.317 Uiso 1 1 calc R U . . .
C21 C 0.7090(10) 0.2717(6) 0.2088(9) 0.222(7) Uani 1 1 d D U . . .
H21A H 0.7310 0.2441 0.2364 0.267 Uiso 0.5 1 calc R U P A 1
H21B H 0.6712 0.2584 0.1738 0.267 Uiso 0.5 1 calc R U P A 1
H21C H 0.7364 0.2881 0.1751 0.267 Uiso 0.5 1 calc R U P B 2
H21D H 0.7440 0.2498 0.2365 0.267 Uiso 0.5 1 calc R U P B 2
C22A C 0.7681(14) 0.2987(11) 0.1787(14) 0.187(8) Uiso 0.5 1 d D . P C 1
H22A H 0.7933 0.2765 0.1503 0.280 Uiso 0.5 1 calc R U P C 1
H22B H 0.7453 0.3260 0.1517 0.280 Uiso 0.5 1 calc R U P C 1
H22C H 0.8047 0.3118 0.2140 0.280 Uiso 0.5 1 calc R U P C 1
C22B C 0.6422(15) 0.2436(10) 0.1762(14) 0.187(8) Uiso 0.5 1 d D . P C 2
H22D H 0.6593 0.2181 0.1470 0.280 Uiso 0.5 1 calc R U P C 2
H22E H 0.6157 0.2281 0.2106 0.280 Uiso 0.5 1 calc R U P C 2
H22F H 0.6082 0.2661 0.1498 0.280 Uiso 0.5 1 calc R U P C 2
C25 C 0.7040(3) 0.1685(2) 0.3589(3) 0.0484(14) Uani 1 1 d . . . . .
C26 C 0.6647(3) 0.1015(2) 0.2886(3) 0.0454(13) Uani 1 1 d . . . . .
H26 H 0.6504 0.0680 0.3033 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7527(3) 0.1072(2) 0.2924(3) 0.0458(13) Uani 1 1 d . . . . .
H27 H 0.7795 0.0780 0.3136 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6982(3) 0.11275(19) 0.1794(3) 0.0469(14) Uani 1 1 d . . . . .
C29 C 0.8452(3) 0.1642(2) 0.3638(3) 0.0513(14) Uani 1 1 d . . . . .
H29A H 0.8413 0.1830 0.4053 0.062 Uiso 1 1 calc R U . . .
H29B H 0.8721 0.1332 0.3764 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8402(3) 0.1106(2) 0.1982(3) 0.0550(15) Uani 1 1 d . . . . .
H30A H 0.8699 0.0843 0.2227 0.066 Uiso 1 1 calc R U . . .
H30B H 0.8344 0.1017 0.1503 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9134(3) 0.2410(2) 0.3351(3) 0.0510(14) Uani 1 1 d . . . . .
C32 C 0.9302(3) 0.1700(2) 0.2687(3) 0.0510(14) Uani 1 1 d . . . . .
H32 H 0.9613 0.1416 0.2870 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9808(3) 0.2132(2) 0.2461(3) 0.0512(14) Uani 1 1 d . . . . .
H33 H 1.0352 0.2041 0.2511 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8965(3) 0.1863(2) 0.1528(3) 0.0503(14) Uani 1 1 d . . . . .
C35 C 1.0092(4) 0.2995(2) 0.2977(3) 0.0616(17) Uani 1 1 d . . . . .
H35A H 1.0627 0.2913 0.2954 0.074 Uiso 1 1 calc R U . . .
H35B H 1.0052 0.3134 0.3425 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9876(3) 0.2521(2) 0.1289(3) 0.0517(14) Uani 1 1 d . . . . .
H36A H 1.0426 0.2480 0.1385 0.062 Uiso 1 1 calc R U . . .
H36B H 0.9728 0.2404 0.0828 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9473(3) 0.3792(2) 0.2618(3) 0.0527(15) Uani 1 1 d . . . . .
C38 C 1.0101(3) 0.3388(2) 0.1804(3) 0.0473(14) Uani 1 1 d . . . . .
H38 H 1.0658 0.3351 0.1816 0.057 Uiso 1 1 calc R U . . .
C39 C 0.9830(3) 0.3907(2) 0.1535(3) 0.0437(13) Uani 1 1 d . . . . .
H39 H 1.0264 0.4128 0.1474 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9305(3) 0.3294(2) 0.0779(3) 0.0425(13) Uani 1 1 d . . . . .
C41 C 0.9137(3) 0.4171(2) 0.0377(3) 0.0475(13) Uani 1 1 d . . . . .
H41A H 0.9542 0.4417 0.0365 0.057 Uiso 1 1 calc R U . . .
H41B H 0.9067 0.4007 -0.0063 0.057 Uiso 1 1 calc R U . . .
C42 C 0.9148(3) 0.4610(2) 0.2069(3) 0.0530(15) Uani 1 1 d . . . . .
H42A H 0.9543 0.4821 0.1914 0.064 Uiso 1 1 calc R U . . .
H42B H 0.9095 0.4701 0.2536 0.064 Uiso 1 1 calc R U . . .
C43 C 0.7770(3) 0.4832(2) 0.1927(3) 0.0439(13) Uani 1 1 d . . . . .
C44 C 0.8396(3) 0.48470(19) 0.0942(3) 0.0417(12) Uani 1 1 d . . . . .
H44 H 0.8772 0.5107 0.0869 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7572(3) 0.50371(19) 0.0775(3) 0.0412(12) Uani 1 1 d . . . . .
H45 H 0.7559 0.5373 0.0572 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7750(3) 0.4329(2) 0.0105(3) 0.0426(12) Uani 1 1 d . . . . .
C47 C 0.6515(3) 0.51954(19) 0.1532(3) 0.0441(13) Uani 1 1 d . . . . .
H47A H 0.6327 0.5433 0.1180 0.053 Uiso 1 1 calc R U . . .
H47B H 0.6528 0.5363 0.1968 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6478(3) 0.4729(2) -0.0070(3) 0.0475(13) Uani 1 1 d . . . . .
H48A H 0.6463 0.4556 -0.0503 0.057 Uiso 1 1 calc R U . . .
H48B H 0.6385 0.5082 -0.0161 0.057 Uiso 1 1 calc R U . . .
C49 C 0.5337(3) 0.47988(19) 0.1814(3) 0.0398(12) Uani 1 1 d . . . . .
C50 C 0.5978(3) 0.43698(17) 0.1011(2) 0.0331(11) Uani 1 1 d . . . . .
H50 H 0.6416 0.4143 0.1102 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5209(3) 0.41017(18) 0.1090(2) 0.0347(11) Uani 1 1 d . . . . .
H51 H 0.5293 0.3750 0.1221 0.042 Uiso 1 1 calc R U . . .
C52 C 0.5196(3) 0.43731(18) -0.0024(3) 0.0368(12) Uani 1 1 d . . . . .
C53 C 0.4137(3) 0.3821(2) 0.0183(3) 0.0509(14) Uani 1 1 d . . . . .
H53A H 0.3687 0.4027 0.0063 0.061 Uiso 1 1 calc R U . . .
H53B H 0.4252 0.3649 -0.0225 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4112(3) 0.4346(2) 0.1760(3) 0.0474(14) Uani 1 1 d . . . . .
H54A H 0.4050 0.4509 0.2188 0.057 Uiso 1 1 calc R U . . .
H54B H 0.3788 0.4518 0.1403 0.057 Uiso 1 1 calc R U . . .
C55 C 0.4060(3) 0.3538(2) 0.2345(3) 0.0470(14) Uani 1 1 d . . . . .
C56 C 0.3495(3) 0.35591(19) 0.1219(3) 0.0432(13) Uani 1 1 d . . . . .
H56 H 0.3007 0.3715 0.1042 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3373(3) 0.30336(19) 0.1518(3) 0.0416(12) Uani 1 1 d . . . . .
H57 H 0.2830 0.2966 0.1552 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4056(3) 0.2949(2) 0.0575(3) 0.0430(13) Uani 1 1 d . . . . .
C59 C 0.3744(3) 0.2691(2) 0.2710(3) 0.0480(14) Uani 1 1 d . . . . .
H59A H 0.3220 0.2570 0.2668 0.058 Uiso 1 1 calc R U . . .
H59B H 0.3848 0.2852 0.3151 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3634(3) 0.2158(2) 0.1054(3) 0.0487(14) Uani 1 1 d . . . . .
H60A H 0.3696 0.2030 0.0604 0.058 Uiso 1 1 calc R U . . .
H60B H 0.3126 0.2065 0.1156 0.058 Uiso 1 1 calc R U . . .
C61 C 0.4864(3) 0.2176(2) 0.3159(3) 0.0449(13) Uani 1 1 d . . . . .
C62 C 0.4069(3) 0.1841(2) 0.2245(3) 0.0420(12) Uani 1 1 d . . . . .
H62 H 0.3550 0.1717 0.2282 0.050 Uiso 1 1 calc R U . . .
C63 C 0.4683(3) 0.1446(2) 0.2503(3) 0.0439(13) Uani 1 1 d . . . . .
H63 H 0.4451 0.1144 0.2673 0.053 Uiso 1 1 calc R U . . .
C64 C 0.4745(3) 0.16068(19) 0.1344(3) 0.0419(12) Uani 1 1 d . . . . .
C65 C 0.5678(3) 0.1456(3) 0.3544(3) 0.0557(15) Uani 1 1 d . . . . .
H65A H 0.5716 0.1644 0.3967 0.067 Uiso 1 1 calc R U . . .
H65B H 0.5474 0.1127 0.3632 0.067 Uiso 1 1 calc R U . . .
C66 C 0.5624(3) 0.0953(2) 0.1872(3) 0.0465(13) Uani 1 1 d . . . . .
H66A H 0.5645 0.0862 0.1399 0.056 Uiso 1 1 calc R U . . .
H66B H 0.5465 0.0659 0.2107 0.056 Uiso 1 1 calc R U . . .
N1 N -0.1070(5) 0.6118(3) 0.4974(6) 0.120(3) Uani 1 1 d . . . . .
N2 N 0.6431(3) 0.13979(18) 0.3338(2) 0.0487(11) Uani 1 1 d . . . . .
N3 N 0.6386(3) 0.10983(16) 0.2170(2) 0.0431(10) Uani 1 1 d . . . . .
N4 N 0.7685(3) 0.15212(17) 0.3328(2) 0.0452(11) Uani 1 1 d . . . . .
N5 N 0.7651(3) 0.11210(17) 0.2215(2) 0.0451(11) Uani 1 1 d . . . . .
N6 N 0.8897(3) 0.19298(18) 0.3203(2) 0.0513(12) Uani 1 1 d . . . . .
N7 N 0.8823(3) 0.15680(17) 0.2067(2) 0.0477(11) Uani 1 1 d . . . . .
N8 N 0.9653(3) 0.25381(18) 0.2907(2) 0.0533(12) Uani 1 1 d . . . . .
N9 N 0.9509(3) 0.22089(18) 0.1751(2) 0.0494(12) Uani 1 1 d . . . . .
N10 N 0.9865(3) 0.33754(18) 0.2474(2) 0.0509(12) Uani 1 1 d . . . . .
N11 N 0.9694(2) 0.30460(17) 0.1323(2) 0.0459(11) Uani 1 1 d . . . . .
N12 N 0.9392(2) 0.40935(17) 0.2052(2) 0.0448(11) Uani 1 1 d . . . . .
N13 N 0.9384(2) 0.37973(17) 0.0894(2) 0.0442(11) Uani 1 1 d . . . . .
N14 N 0.8430(2) 0.47072(17) 0.1654(2) 0.0467(11) Uani 1 1 d . . . . .
N15 N 0.8437(2) 0.44300(16) 0.0480(2) 0.0434(10) Uani 1 1 d . . . . .
N16 N 0.7280(2) 0.50402(16) 0.1428(2) 0.0418(10) Uani 1 1 d . . . . .
N17 N 0.7223(2) 0.46678(16) 0.0301(2) 0.0420(10) Uani 1 1 d . . . . .
N18 N 0.5996(2) 0.47701(15) 0.1515(2) 0.0384(10) Uani 1 1 d . . . . .
N19 N 0.5872(2) 0.45302(15) 0.0307(2) 0.0369(9) Uani 1 1 d . . . . .
N20 N 0.4905(2) 0.43845(16) 0.1627(2) 0.0462(11) Uani 1 1 d . . . . .
N21 N 0.4783(2) 0.41435(16) 0.0429(2) 0.0409(10) Uani 1 1 d . . . . .
N22 N 0.3870(2) 0.38335(17) 0.1789(2) 0.0448(11) Uani 1 1 d . . . . .
N24 N 0.3970(2) 0.34560(16) 0.0680(2) 0.0416(10) Uani 1 1 d . . . . .
N25 N 0.3816(2) 0.30577(16) 0.2186(2) 0.0421(10) Uani 1 1 d . . . . .
N26 N 0.3684(3) 0.26969(16) 0.1038(2) 0.0442(11) Uani 1 1 d . . . . .
N27 N 0.4253(2) 0.22649(17) 0.2687(2) 0.0449(11) Uani 1 1 d . . . . .
N28 N 0.4193(2) 0.19184(16) 0.1542(2) 0.0414(10) Uani 1 1 d . . . . .
N29 N 0.5143(2) 0.17117(17) 0.3040(2) 0.0456(11) Uani 1 1 d . . . . .
N30 N 0.5055(3) 0.13432(16) 0.1903(2) 0.0443(11) Uani 1 1 d . . . . .
N31 N 0.5816(4) 0.4379(4) 0.3694(4) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.8967(2) 0.30942(15) 0.02741(19) 0.0542(10) Uani 1 1 d . . . . .
O2 O 0.7623(2) 0.40060(15) -0.0322(2) 0.0563(10) Uani 1 1 d . . . . .
O1W O 0.9014(3) 0.3490(2) 0.4675(3) 0.0994(17) Uani 1 1 d . . . . .
O3 O 0.6932(2) 0.11465(14) 0.11663(19) 0.0541(10) Uani 1 1 d . . . . .
O2W O 0.6928(4) 0.1794(2) 0.0162(3) 0.1017(18) Uani 1 1 d . . . . .
O4 O 0.4999(2) 0.44236(13) -0.06356(18) 0.0450(9) Uani 1 1 d . . . . .
O3W O 0.1580(4) 0.5672(3) 0.5223(3) 0.130(2) Uani 1 1 d . . . . .
O5 O 0.4386(2) 0.27605(15) 0.0126(2) 0.0595(11) Uani 1 1 d . . . . .
O4W O -0.2718(5) 0.5579(3) 0.5071(5) 0.173(3) Uani 1 1 d . . . . .
O6 O 0.7646(2) 0.47710(16) 0.2517(2) 0.0575(10) Uani 1 1 d . . . . .
O5W O 0.8453(5) 0.4807(3) 0.3733(3) 0.160(4) Uani 1 1 d . . . . .
O7 O 0.8928(3) 0.26759(17) 0.3799(2) 0.0675(12) Uani 1 1 d . . . . .
O6WA O 0.5556(5) 0.3016(4) 0.4719(4) 0.0733(19) Uiso 0.600(9) 1 d . . P D 1
O8WA O 0.7615(6) 0.2607(4) 0.0136(5) 0.076(2) Uiso 0.496(8) 1 d . . P E 1
O6WB O 0.5739(7) 0.2735(6) 0.4893(6) 0.0733(19) Uiso 0.400(9) 1 d . . P D 2
O8WB O 0.7822(6) 0.2344(4) -0.0152(5) 0.076(2) Uiso 0.504(8) 1 d . . P E 2
O8 O 0.7010(2) 0.20339(16) 0.3995(2) 0.0606(11) Uani 1 1 d . . . . .
O7W O 0.6117(5) 0.3328(2) 0.0280(3) 0.134(3) Uani 1 1 d . . . . .
O9 O 0.5177(2) 0.51249(14) 0.22121(19) 0.0510(10) Uani 1 1 d . . . . .
O10 O 0.5104(2) 0.24610(17) 0.3619(2) 0.0623(11) Uani 1 1 d . . . . .
O9W O 0.9440(4) 0.0374(3) 0.3798(4) 0.163(3) Uani 1 1 d . . . . .
O11 O 0.4387(2) 0.36736(15) 0.2891(2) 0.0584(11) Uani 1 1 d . . . . .
O10W O 0.3445(5) 0.3775(4) 0.4209(4) 0.175(3) Uani 1 1 d . . . . .
O12 O 0.9237(3) 0.38903(17) 0.3168(2) 0.0675(12) Uani 1 1 d . . . . .
O11W O 0.3256(5) 0.2759(4) 0.4286(4) 0.197(5) Uani 1 1 d . . . . .
O13 O 0.8654(2) 0.18192(16) 0.0944(2) 0.0619(11) Uani 1 1 d . . . . .
O14 O 0.4919(2) 0.15556(15) 0.07638(19) 0.0572(10) Uani 1 1 d . . . . .
O13W O 0.7230(5) 0.0421(3) 0.0224(4) 0.148(3) Uani 1 1 d . . . . .
Cd1 Cd 0.21218(2) 0.44879(2) 0.24300(2) 0.05341(14) Uani 1 1 d . . . . .
Cd2 Cd -0.20457(2) 0.62727(2) 0.25603(2) 0.05353(14) Uani 1 1 d . . . . .
Cl1 Cl 0.21203(8) 0.47076(5) 0.11694(6) 0.0938(6) Uani 0.547(6) 1 d . . P . .
Br1 Br 0.21203(8) 0.47076(5) 0.11694(6) 0.0938(6) Uani 0.453(6) 1 d . . P . .
Cl2 Cl 0.20542(6) 0.35572(4) 0.26298(9) 0.0900(7) Uani 0.684(5) 1 d . . P . .
Br2 Br 0.20542(6) 0.35572(4) 0.26298(9) 0.0900(7) Uani 0.316(5) 1 d . . P . .
Cl3 Cl 0.32066(6) 0.48756(4) 0.31871(7) 0.0603(5) Uani 0.775(5) 1 d . . P . .
Br3 Br 0.32066(6) 0.48756(4) 0.31871(7) 0.0603(5) Uani 0.225(5) 1 d . . P . .
Cl4 Cl 0.09191(8) 0.48417(6) 0.27577(9) 0.0619(4) Uani 1 1 d . . . . .
Cl5 Cl -0.07910(6) 0.58468(4) 0.25427(8) 0.0792(6) Uani 0.668(5) 1 d . . P . .
Br5 Br -0.07910(6) 0.58468(4) 0.25427(8) 0.0792(6) Uani 0.332(5) 1 d . . P . .
Cl6 Cl -0.28199(7) 0.58781(5) 0.34298(7) 0.0665(6) Uani 0.787(5) 1 d . . P . .
Br6 Br -0.28199(7) 0.58781(5) 0.34298(7) 0.0665(6) Uani 0.213(5) 1 d . . P . .
Cl7 Cl -0.17805(8) 0.71217(5) 0.30720(9) 0.0622(4) Uani 1 1 d . . . . .
Cl8 Cl -0.28432(6) 0.64375(4) 0.14332(5) 0.0706(4) Uani 0.450(5) 1 d . . P . .
Br8 Br -0.28432(6) 0.64375(4) 0.14332(5) 0.0706(4) Uani 0.550(5) 1 d . . P . .
O14W O 1.2002(9) 0.2633(7) 0.3479(7) 0.150(6) Uani 0.5 1 d . . P . .


_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 N1 1.330(13) . ?
C1 C2 1.374(14) . ?
C2 C3 1.372(13) . ?
C3 C4 1.399(11) . ?
C3 C3 1.486(18) 3_566 ?
C4 C5 1.372(14) . ?
C5 N1 1.317(13) . ?
C6 N1 1.467(13) . ?
C6 C7 1.476(10) . ?
C7 C8 1.473(11) . ?
C8 C9 1.515(11) . ?
C9 C10 1.470(12) . ?
C10 C11 1.490(13) . ?
C12 N31 1.323(12) . ?
C12 C13 1.340(14) . ?
C13 C14 1.392(11) . ?
C14 C15 1.386(14) . ?
C14 C14 1.496(19) 3_666 ?
C15 C16 1.388(15) . ?
C16 N31 1.339(10) . ?
C17 C18 1.496(12) . ?
C17 N31 1.498(12) . ?
C18 C19 1.517(14) . ?
C19 C20 1.379(14) . ?
C20 C21 1.538(16) . ?
C21 C22A 1.447(18) . ?
C21 C22B 1.476(18) . ?
C25 O8 1.233(6) . ?
C25 N2 1.362(7) . ?
C25 N4 1.369(7) . ?
C26 N2 1.438(7) . ?
C26 N3 1.455(7) . ?
C26 C27 1.546(8) . ?
C27 N4 1.448(7) . ?
C27 N5 1.448(7) . ?
C28 O3 1.235(6) . ?
C28 N3 1.353(7) . ?
C28 N5 1.360(7) . ?
C29 N6 1.448(7) . ?
C29 N4 1.451(7) . ?
C30 N7 1.437(7) . ?
C30 N5 1.447(7) . ?
C31 O7 1.221(7) . ?
C31 N6 1.369(8) . ?
C31 N8 1.379(8) . ?
C32 N6 1.443(7) . ?
C32 N7 1.450(7) . ?
C32 C33 1.549(8) . ?
C33 N8 1.441(7) . ?
C33 N9 1.457(7) . ?
C34 O13 1.225(7) . ?
C34 N9 1.365(8) . ?
C34 N7 1.370(7) . ?
C35 N8 1.439(7) . ?
C35 N10 1.446(7) . ?
C36 N11 1.440(7) . ?
C36 N9 1.441(7) . ?
C37 O12 1.235(7) . ?
C37 N10 1.354(8) . ?
C37 N12 1.371(7) . ?
C38 N10 1.432(7) . ?
C38 N11 1.448(7) . ?
C38 C39 1.538(8) . ?
C39 N12 1.436(7) . ?
C39 N13 1.442(7) . ?
C40 O1 1.224(6) . ?
C40 N13 1.364(7) . ?
C40 N11 1.378(7) . ?
C41 N15 1.445(6) . ?
C41 N13 1.458(7) . ?
C42 N12 1.443(7) . ?
C42 N14 1.449(7) . ?
C43 O6 1.222(6) . ?
C43 N16 1.352(7) . ?
C43 N14 1.375(7) . ?
C44 N15 1.446(7) . ?
C44 N14 1.451(7) . ?
C44 C45 1.534(7) . ?
C45 N16 1.442(7) . ?
C45 N17 1.447(6) . ?
C46 O2 1.210(6) . ?
C46 N15 1.370(7) . ?
C46 N17 1.379(7) . ?
C47 N16 1.442(6) . ?
C47 N18 1.453(6) . ?
C48 N17 1.434(6) . ?
C48 N19 1.465(6) . ?
C49 O9 1.226(6) . ?
C49 N18 1.360(6) . ?
C49 N20 1.368(6) . ?
C50 N19 1.448(6) . ?
C50 N18 1.459(6) . ?
C50 C51 1.551(7) . ?
C51 N21 1.435(6) . ?
C51 N20 1.453(6) . ?
C52 O4 1.227(6) . ?
C52 N19 1.356(6) . ?
C52 N21 1.360(6) . ?
C53 N24 1.437(7) . ?
C53 N21 1.463(6) . ?
C54 N22 1.433(7) . ?
C54 N20 1.449(6) . ?
C55 O11 1.220(6) . ?
C55 N22 1.361(7) . ?
C55 N25 1.375(7) . ?
C56 N22 1.439(7) . ?
C56 N24 1.453(7) . ?
C56 C57 1.544(7) . ?
C57 N25 1.456(6) . ?
C57 N26 1.456(7) . ?
C58 O5 1.221(6) . ?
C58 N26 1.362(7) . ?
C58 N24 1.380(7) . ?
C59 N25 1.442(7) . ?
C59 N27 1.448(7) . ?
C60 N26 1.439(7) . ?
C60 N28 1.446(7) . ?
C61 O10 1.222(6) . ?
C61 N27 1.360(7) . ?
C61 N29 1.362(7) . ?
C62 N27 1.443(7) . ?
C62 N28 1.446(6) . ?
C62 C63 1.552(7) . ?
C63 N30 1.445(7) . ?
C63 N29 1.445(7) . ?
C64 O14 1.229(6) . ?
C64 N28 1.366(7) . ?
C64 N30 1.369(7) . ?
C65 N2 1.437(7) . ?
C65 N29 1.459(7) . ?
C66 N30 1.448(7) . ?
C66 N3 1.453(7) . ?
Cd1 Cl4 2.4660(15) . ?
Cd1 Cl3 2.5083(12) . ?
Cd1 Cl2 2.5174(13) . ?
Cd1 Cl1 2.5607(12) . ?
Cd2 Cl5 2.4825(11) . ?
Cd2 Cl7 2.5016(14) . ?
Cd2 Cl8 2.5327(11) . ?
Cd2 Cl6 2.5383(13) . ?

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
N1 C1 C2 121.5(12) . . ?
C3 C2 C1 121.1(10) . . ?
C2 C3 C4 116.0(10) . . ?
C2 C3 C3 122.4(10) . 3_566 ?
C4 C3 C3 121.6(12) . 3_566 ?
C5 C4 C3 120.0(11) . . ?
N1 C5 C4 122.3(11) . . ?
N1 C6 C7 112.5(8) . . ?
C8 C7 C6 114.3(8) . . ?
C7 C8 C9 113.7(9) . . ?
C10 C9 C8 113.7(11) . . ?
C9 C10 C11 108.4(12) . . ?
N31 C12 C13 120.2(10) . . ?
C12 C13 C14 122.9(11) . . ?
C15 C14 C13 115.0(10) . . ?
C15 C14 C14 121.7(9) . 3_666 ?
C13 C14 C14 123.3(11) . 3_666 ?
C14 C15 C16 121.4(9) . . ?
N31 C16 C15 119.1(11) . . ?
C18 C17 N31 112.6(8) . . ?
C17 C18 C19 116.0(12) . . ?
C20 C19 C18 116.6(16) . . ?
C19 C20 C21 120.8(17) . . ?
C22A C21 C20 105.6(14) . . ?
C22B C21 C20 102.9(14) . . ?
O8 C25 N2 124.8(5) . . ?
O8 C25 N4 125.8(6) . . ?
N2 C25 N4 109.4(5) . . ?
N2 C26 N3 114.9(4) . . ?
N2 C26 C27 103.4(4) . . ?
N3 C26 C27 103.6(4) . . ?
N4 C27 N5 114.8(4) . . ?
N4 C27 C26 103.7(4) . . ?
N5 C27 C26 102.7(4) . . ?
O3 C28 N3 125.7(6) . . ?
O3 C28 N5 125.1(5) . . ?
N3 C28 N5 109.3(5) . . ?
N6 C29 N4 113.8(4) . . ?
N7 C30 N5 114.5(4) . . ?
O7 C31 N6 126.2(6) . . ?
O7 C31 N8 126.2(6) . . ?
N6 C31 N8 107.6(5) . . ?
N6 C32 N7 114.5(4) . . ?
N6 C32 C33 103.5(5) . . ?
N7 C32 C33 103.5(4) . . ?
N8 C33 N9 114.3(4) . . ?
N8 C33 C32 103.2(5) . . ?
N9 C33 C32 103.1(5) . . ?
O13 C34 N9 126.1(6) . . ?
O13 C34 N7 125.3(6) . . ?
N9 C34 N7 108.6(5) . . ?
N8 C35 N10 115.1(5) . . ?
N11 C36 N9 114.5(5) . . ?
O12 C37 N10 126.1(6) . . ?
O12 C37 N12 125.4(6) . . ?
N10 C37 N12 108.5(5) . . ?
N10 C38 N11 114.8(4) . . ?
N10 C38 C39 103.4(4) . . ?
N11 C38 C39 103.3(4) . . ?
N12 C39 N13 114.5(4) . . ?
N12 C39 C38 103.5(4) . . ?
N13 C39 C38 103.7(4) . . ?
O1 C40 N13 126.6(5) . . ?
O1 C40 N11 125.4(5) . . ?
N13 C40 N11 108.0(5) . . ?
N15 C41 N13 114.7(4) . . ?
N12 C42 N14 113.6(4) . . ?
O6 C43 N16 125.8(5) . . ?
O6 C43 N14 126.3(5) . . ?
N16 C43 N14 107.9(5) . . ?
N15 C44 N14 114.6(4) . . ?
N15 C44 C45 103.4(4) . . ?
N14 C44 C45 103.2(4) . . ?
N16 C45 N17 114.7(4) . . ?
N16 C45 C44 103.4(4) . . ?
N17 C45 C44 103.6(4) . . ?
O2 C46 N15 126.8(5) . . ?
O2 C46 N17 125.9(5) . . ?
N15 C46 N17 107.3(5) . . ?
N16 C47 N18 111.4(4) . . ?
N17 C48 N19 111.8(4) . . ?
O9 C49 N18 125.9(5) . . ?
O9 C49 N20 125.9(5) . . ?
N18 C49 N20 108.1(4) . . ?
N19 C50 N18 115.6(4) . . ?
N19 C50 C51 102.4(4) . . ?
N18 C50 C51 102.7(4) . . ?
N21 C51 N20 115.4(4) . . ?
N21 C51 C50 104.0(4) . . ?
N20 C51 C50 103.4(4) . . ?
O4 C52 N19 125.1(5) . . ?
O4 C52 N21 126.0(5) . . ?
N19 C52 N21 108.9(4) . . ?
N24 C53 N21 112.4(4) . . ?
N22 C54 N20 111.7(4) . . ?
O11 C55 N22 126.2(5) . . ?
O11 C55 N25 125.5(6) . . ?
N22 C55 N25 108.3(5) . . ?
N22 C56 N24 114.9(4) . . ?
N22 C56 C57 103.5(4) . . ?
N24 C56 C57 103.0(4) . . ?
N25 C57 N26 114.7(4) . . ?
N25 C57 C56 102.9(4) . . ?
N26 C57 C56 103.4(4) . . ?
O5 C58 N26 126.2(5) . . ?
O5 C58 N24 125.6(5) . . ?
N26 C58 N24 108.1(5) . . ?
N25 C59 N27 113.9(4) . . ?
N26 C60 N28 114.7(4) . . ?
O10 C61 N27 125.5(5) . . ?
O10 C61 N29 126.4(5) . . ?
N27 C61 N29 108.1(5) . . ?
N27 C62 N28 115.0(4) . . ?
N27 C62 C63 103.4(4) . . ?
N28 C62 C63 103.8(4) . . ?
N30 C63 N29 115.5(4) . . ?
N30 C63 C62 102.7(4) . . ?
N29 C63 C62 102.6(4) . . ?
O14 C64 N28 126.4(5) . . ?
O14 C64 N30 125.4(5) . . ?
N28 C64 N30 108.2(4) . . ?
N2 C65 N29 113.5(4) . . ?
N30 C66 N3 113.5(4) . . ?
C5 N1 C1 119.0(11) . . ?
C5 N1 C6 119.3(12) . . ?
C1 N1 C6 121.7(13) . . ?
C25 N2 C65 123.1(5) . . ?
C25 N2 C26 112.0(5) . . ?
C65 N2 C26 124.7(5) . . ?
C28 N3 C66 121.8(4) . . ?
C28 N3 C26 111.5(5) . . ?
C66 N3 C26 121.9(4) . . ?
C25 N4 C27 111.0(5) . . ?
C25 N4 C29 122.5(5) . . ?
C27 N4 C29 121.8(4) . . ?
C28 N5 C30 124.0(5) . . ?
C28 N5 C27 112.4(4) . . ?
C30 N5 C27 123.2(5) . . ?
C31 N6 C32 112.7(5) . . ?
C31 N6 C29 122.7(5) . . ?
C32 N6 C29 122.6(5) . . ?
C34 N7 C30 122.5(5) . . ?
C34 N7 C32 112.3(5) . . ?
C30 N7 C32 123.3(5) . . ?
C31 N8 C35 122.3(5) . . ?
C31 N8 C33 112.8(5) . . ?
C35 N8 C33 124.0(5) . . ?
C34 N9 C36 122.1(5) . . ?
C34 N9 C33 112.3(5) . . ?
C36 N9 C33 123.7(5) . . ?
C37 N10 C38 112.5(5) . . ?
C37 N10 C35 122.6(5) . . ?
C38 N10 C35 124.6(5) . . ?
C40 N11 C36 121.6(5) . . ?
C40 N11 C38 112.0(4) . . ?
C36 N11 C38 123.3(4) . . ?
C37 N12 C39 111.3(5) . . ?
C37 N12 C42 123.0(5) . . ?
C39 N12 C42 122.0(5) . . ?
C40 N13 C39 112.5(4) . . ?
C40 N13 C41 122.5(5) . . ?
C39 N13 C41 124.5(5) . . ?
C43 N14 C42 122.7(5) . . ?
C43 N14 C44 112.0(4) . . ?
C42 N14 C44 122.3(4) . . ?
C46 N15 C41 122.8(5) . . ?
C46 N15 C44 112.9(4) . . ?
C41 N15 C44 124.1(4) . . ?
C43 N16 C45 113.0(4) . . ?
C43 N16 C47 122.6(5) . . ?
C45 N16 C47 124.1(4) . . ?
C46 N17 C48 122.2(4) . . ?
C46 N17 C45 112.3(4) . . ?
C48 N17 C45 123.3(4) . . ?
C49 N18 C47 120.6(4) . . ?
C49 N18 C50 112.6(4) . . ?
C47 N18 C50 123.4(4) . . ?
C52 N19 C50 112.5(4) . . ?
C52 N19 C48 120.9(4) . . ?
C50 N19 C48 125.1(4) . . ?
C49 N20 C54 121.6(4) . . ?
C49 N20 C51 112.2(4) . . ?
C54 N20 C51 122.4(4) . . ?
C52 N21 C51 112.0(4) . . ?
C52 N21 C53 119.8(4) . . ?
C51 N21 C53 124.2(4) . . ?
C55 N22 C54 122.6(5) . . ?
C55 N22 C56 112.7(4) . . ?
C54 N22 C56 124.3(5) . . ?
C58 N24 C53 121.7(5) . . ?
C58 N24 C56 112.3(4) . . ?
C53 N24 C56 123.6(4) . . ?
C55 N25 C59 121.2(5) . . ?
C55 N25 C57 111.6(4) . . ?
C59 N25 C57 122.8(4) . . ?
C58 N26 C60 122.7(5) . . ?
C58 N26 C57 112.3(4) . . ?
C60 N26 C57 125.0(4) . . ?
C61 N27 C62 112.6(4) . . ?
C61 N27 C59 123.8(5) . . ?
C62 N27 C59 122.4(4) . . ?
C64 N28 C60 121.9(4) . . ?
C64 N28 C62 112.2(4) . . ?
C60 N28 C62 122.7(4) . . ?
C61 N29 C63 113.0(4) . . ?
C61 N29 C65 121.5(5) . . ?
C63 N29 C65 122.4(5) . . ?
C64 N30 C63 112.9(4) . . ?
C64 N30 C66 123.2(4) . . ?
C63 N30 C66 123.4(4) . . ?
C12 N31 C16 121.6(11) . . ?
C12 N31 C17 121.6(8) . . ?
C16 N31 C17 116.8(10) . . ?
Cl4 Cd1 Cl3 107.49(5) . . ?
Cl4 Cd1 Cl2 106.18(5) . . ?
Cl3 Cd1 Cl2 111.01(5) . . ?
Cl4 Cd1 Cl1 105.20(5) . . ?
Cl3 Cd1 Cl1 113.81(5) . . ?
Cl2 Cd1 Cl1 112.55(5) . . ?
Cl5 Cd2 Cl7 107.14(5) . . ?
Cl5 Cd2 Cl8 118.03(5) . . ?
Cl7 Cd2 Cl8 104.95(5) . . ?
Cl5 Cd2 Cl6 111.38(5) . . ?
Cl7 Cd2 Cl6 100.97(5) . . ?
Cl8 Cd2 Cl6 112.52(4) . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1505621'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) O1w etc
RESPONSE: The majority of hydrogen atoms were not located in this study.
The addition of hydrogens to water molecules in structures such as this is 
a difficult problem. The model employed does not have hydrogen atoms on
the water molecules. To add them at arbitrary positions would be an 
extremely dubious procedure. 
;

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 0.107 0.194 0.546 32 5 ' '
2 0.107 0.306 0.046 32 4 ' '
3 0.246 0.570 0.536 167 48 ' '
4 0.247 0.930 0.036 167 52 ' '
5 0.456 -0.003 0.424 15 6 ' '
6 0.456 0.503 0.923 15 8 ' '
7 0.544 0.003 0.577 15 4 ' '
8 0.544 0.497 0.077 15 3 ' '
9 0.753 0.430 0.464 167 50 ' '
10 0.753 1.070 0.964 167 48 ' '
11 0.893 0.694 0.954 32 9 ' '
12 0.893 0.806 0.454 32 7 ' '
_platon_squeeze_details          ?

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C42 H42 N28 O14), C21 N2, C12 N, 4(Cd Cl4), 8(O) 
;

_chemical_formula_sum            'C117 H85 Cd4 Cl16 N58 O36'
_chemical_formula_weight         3896.23

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8377(5)
_cell_length_b                   26.1661(9)
_cell_length_c                   19.5368(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.161(3)
_cell_angle_gamma                90
_cell_volume                     9026.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5553
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      67.4

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             3890
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10339
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_reflns_number            89604
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.153
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             15902
_reflns_number_gt                8715
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1644P)²+47.2438P] 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         15902
_refine_ls_number_parameters     961
_refine_ls_number_restraints     950
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.3678
_refine_ls_wR_factor_gt          0.2972
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.015
_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
Cd1 Cd 0.70220(4) 0.37986(3) 0.72945(5) 0.0801(3) Uani 1 1 d . U . . .
Cl1 Cl 0.77940(15) 0.36809(10) 0.84327(13) 0.0748(7) Uani 1 1 d . U . . .
Cl2 Cl 0.57873(15) 0.42095(10) 0.7278(2) 0.1167(13) Uani 1 1 d . U . . .
Cl3 Cl 0.67663(14) 0.29422(10) 0.6766(2) 0.0926(9) Uani 1 1 d . U . . .
Cl4 Cl 0.78103(16) 0.42150(10) 0.64872(16) 0.0828(8) Uani 1 1 d . U . . .
Cd2 Cd 0.70250(5) 0.05628(4) 0.72353(6) 0.0978(3) Uani 1 1 d . U . . .
Cl5 Cl 0.70277(15) 0.14972(10) 0.7398(2) 0.1054(12) Uani 1 1 d . U . . .
Cl6 Cl 0.58776(18) 0.02062(16) 0.7572(3) 0.1514(18) Uani 1 1 d . U . . .
Cl7 Cl 0.7109(3) 0.03129(17) 0.6010(2) 0.1278(13) Uani 1 1 d . U . . .
Cl8 Cl 0.80457(17) 0.01846(12) 0.8018(2) 0.1033(10) Uani 1 1 d . U . . .
C1 C 0.0097(5) 0.0740(4) 0.4921(5) 0.061(2) Uani 1 1 d . U . . .
C2 C 0.0840(5) 0.0704(3) 0.6004(4) 0.0505(17) Uani 1 1 d . U . . .
H2 H 0.1281 0.0930 0.6093 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0101(5) 0.0990(3) 0.6075(5) 0.0542(18) Uani 1 1 d . U . . .
H3 H 0.0196 0.1327 0.6288 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0177(6) 0.0267(3) 0.6768(6) 0.067(2) Uani 1 1 d . U . . .
C5 C -0.0992(6) 0.0739(4) 0.6719(7) 0.085(3) Uani 1 1 d . U . . .
H5A H -0.0991 0.0593 0.7176 0.102 Uiso 1 1 calc R U . . .
H5B H -0.1383 0.0568 0.6405 0.102 Uiso 1 1 calc R U . . .
C6 C -0.1549(6) 0.1560(4) 0.6196(6) 0.073(2) Uani 1 1 d . U . . .
H6 H -0.2039 0.1403 0.6025 0.088 Uiso 1 1 calc R U . . .
C7 C -0.0952(6) 0.1301(4) 0.5134(6) 0.076(3) Uani 1 1 d . U . . .
H7A H -0.0898 0.1472 0.4703 0.091 Uiso 1 1 calc R U . . .
H7B H -0.1369 0.1062 0.5044 0.091 Uiso 1 1 calc R U . . .
C8 C -0.1017(5) 0.2182(4) 0.5532(6) 0.068(2) Uani 1 1 d . U . . .
C9 C -0.1652(5) 0.2090(4) 0.6488(6) 0.066(2) Uani 1 1 d . U . . .
H9 H -0.2186 0.2165 0.6508 0.079 Uiso 1 1 calc R U . . .
C10 C -0.0979(5) 0.1560(4) 0.7318(6) 0.071(2) Uani 1 1 d . U . . .
C11 C -0.1271(6) 0.2431(4) 0.7716(6) 0.071(2) Uani 1 1 d . U . . .
H11A H -0.1190 0.2262 0.8162 0.085 Uiso 1 1 calc R U . . .
H11B H -0.1776 0.2577 0.7655 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0838(6) 0.3288(4) 0.7280(5) 0.066(2) Uani 1 1 d . U . . .
H12 H -0.1322 0.3451 0.7331 0.079 Uiso 1 1 calc R U . . .
C13 C -0.1364(6) 0.2990(4) 0.6075(6) 0.068(2) Uani 1 1 d . U . . .
H13A H -0.1330 0.3129 0.5620 0.082 Uiso 1 1 calc R U . . .
H13B H -0.1848 0.3092 0.6201 0.082 Uiso 1 1 calc R U . . .
C14 C -0.0204(6) 0.3490(4) 0.6365(5) 0.067(2) Uani 1 1 d . U . . .
C15 C -0.0173(6) 0.3630(4) 0.7549(5) 0.072(2) Uani 1 1 d . U . . .
H15 H -0.0337 0.3942 0.7761 0.087 Uiso 1 1 calc R U . . .
C16 C -0.0077(5) 0.2867(4) 0.8145(5) 0.062(2) Uani 1 1 d . U . . .
C17 C 0.0900(7) 0.3503(5) 0.8540(6) 0.086(3) Uani 1 1 d . U . . .
H17A H 0.0764 0.3832 0.8715 0.103 Uiso 1 1 calc R U . . .
H17B H 0.0983 0.3267 0.8927 0.103 Uiso 1 1 calc R U . . .
C18 C 0.1776(6) 0.3996(4) 0.7859(5) 0.074(2) Uani 1 1 d . U . . .
H18 H 0.1636 0.4317 0.8065 0.089 Uiso 1 1 calc R U . . .
C19 C 0.0735(6) 0.4128(4) 0.6862(6) 0.073(2) Uani 1 1 d . U . . .
H19A H 0.0722 0.4218 0.6379 0.088 Uiso 1 1 calc R U . . .
H19B H 0.0613 0.4432 0.7108 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2040(7) 0.3939(4) 0.6737(6) 0.073(2) Uani 1 1 d . U . . .
C21 C 0.2618(6) 0.3952(4) 0.7860(5) 0.075(2) Uani 1 1 d . U . . .
H21 H 0.2886 0.4252 0.8071 0.090 Uiso 1 1 calc R U . . .
C22 C 0.2209(7) 0.3282(4) 0.8512(5) 0.077(2) Uani 1 1 d . U . . .
C23 C 0.3588(6) 0.3368(4) 0.8571(6) 0.081(3) Uani 1 1 d . U . . .
H23A H 0.3852 0.3683 0.8711 0.097 Uiso 1 1 calc R U . . .
H23B H 0.3576 0.3162 0.8983 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4374(6) 0.3357(4) 0.7577(6) 0.077(2) Uani 1 1 d . U . . .
H24 H 0.4677 0.3651 0.7767 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3435(7) 0.3936(4) 0.6907(6) 0.082(3) Uani 1 1 d . U . . .
H25A H 0.3351 0.4033 0.6423 0.098 Uiso 1 1 calc R U . . .
H25B H 0.3724 0.4207 0.7159 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3980(6) 0.3184(4) 0.6416(6) 0.076(2) Uani 1 1 d . U . . .
C27 C 0.4873(6) 0.2918(4) 0.7345(6) 0.077(2) Uani 1 1 d . U . . .
H27 H 0.5406 0.3020 0.7377 0.093 Uiso 1 1 calc R U . . .
C28 C 0.4281(6) 0.2612(5) 0.8245(6) 0.079(2) Uani 1 1 d . U . . .
C29 C 0.5211(7) 0.2034(5) 0.7844(6) 0.087(3) Uani 1 1 d . U . . .
H29A H 0.5233 0.1900 0.8309 0.104 Uiso 1 1 calc R U . . .
H29B H 0.5725 0.2111 0.7770 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4865(6) 0.2514(4) 0.6154(5) 0.073(2) Uani 1 1 d . U . . .
H30A H 0.5412 0.2542 0.6249 0.087 Uiso 1 1 calc R U . . .
H30B H 0.4707 0.2637 0.5688 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5049(6) 0.1609(4) 0.6660(5) 0.070(2) Uani 1 1 d . U . . .
H31 H 0.5593 0.1611 0.6632 0.085 Uiso 1 1 calc R U . . .
C32 C 0.4505(5) 0.1235(4) 0.7534(6) 0.072(2) Uani 1 1 d . U . . .
C33 C 0.4687(5) 0.1102(4) 0.6404(5) 0.065(2) Uani 1 1 d . U . . .
H33 H 0.5070 0.0858 0.6295 0.078 Uiso 1 1 calc R U . . .
C34 C 0.4170(5) 0.1747(4) 0.5681(5) 0.0588(19) Uani 1 1 d . U . . .
C35 C 0.3850(6) 0.0868(4) 0.5291(5) 0.070(2) Uani 1 1 d . U . . .
H35A H 0.3716 0.1041 0.4851 0.084 Uiso 1 1 calc R U . . .
H35B H 0.4222 0.0608 0.5230 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4073(5) 0.0415(4) 0.7044(6) 0.072(2) Uani 1 1 d . U . . .
H36A H 0.4072 0.0338 0.7529 0.087 Uiso 1 1 calc R U . . .
H36B H 0.4422 0.0182 0.6867 0.087 Uiso 1 1 calc R U . . .
C37 C 0.3207(5) 0.0193(3) 0.5934(5) 0.0598(19) Uani 1 1 d . U . . .
H37 H 0.3566 -0.0070 0.5830 0.072 Uiso 1 1 calc R U . . .
C38 C 0.2509(5) 0.0676(3) 0.5066(5) 0.0557(18) Uani 1 1 d . U . . .
C39 C 0.2397(5) -0.0001(4) 0.5836(5) 0.0611(19) Uani 1 1 d . U . . .
H39 H 0.2368 -0.0362 0.5703 0.073 Uiso 1 1 calc R U . . .
C40 C 0.2701(5) 0.0254(4) 0.6986(5) 0.062(2) Uani 1 1 d . U . . .
C41 C 0.1424(5) -0.0102(3) 0.6661(5) 0.060(2) Uani 1 1 d . U . . .
H41A H 0.1477 -0.0201 0.7144 0.072 Uiso 1 1 calc R U . . .
H41B H 0.1261 -0.0399 0.6381 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1261(5) 0.0247(4) 0.4955(5) 0.062(2) Uani 1 1 d . U . . .
H42A H 0.1141 -0.0115 0.4956 0.074 Uiso 1 1 calc R U . . .
H42B H 0.1220 0.0358 0.4477 0.074 Uiso 1 1 calc R U . . .
N1 N 0.0721(4) 0.0528(3) 0.5300(4) 0.0592(17) Uani 1 1 d . U . . .
N2 N -0.0258(4) 0.1022(3) 0.5378(4) 0.0670(19) Uani 1 1 d . U . . .
N3 N -0.1118(5) 0.1671(3) 0.5629(5) 0.0723(19) Uani 1 1 d . U . . .
N4 N -0.1336(5) 0.2437(3) 0.6040(5) 0.0678(19) Uani 1 1 d . U . . .
N5 N -0.0768(5) 0.3205(3) 0.6563(4) 0.0665(18) Uani 1 1 d . U . . .
N6 N 0.0171(5) 0.3740(3) 0.6921(4) 0.0694(19) Uani 1 1 d . U . . .
N7 N 0.1478(5) 0.3962(3) 0.7132(4) 0.0723(19) Uani 1 1 d . U . . .
N8 N 0.2716(5) 0.3899(3) 0.7148(4) 0.078(2) Uani 1 1 d . U . . .
N9 N 0.3874(5) 0.3484(3) 0.6974(5) 0.077(2) Uani 1 1 d . U . . .
N10 N 0.4535(5) 0.2836(3) 0.6634(4) 0.0733(19) Uani 1 1 d . U . . .
N11 N 0.4651(4) 0.1977(3) 0.6193(4) 0.0659(18) Uani 1 1 d . U . . .
N12 N 0.4188(4) 0.1238(3) 0.5806(4) 0.0631(18) Uani 1 1 d . U . . .
N13 N 0.3192(4) 0.0627(3) 0.5478(4) 0.0591(17) Uani 1 1 d . U . . .
N14 N 0.2025(4) 0.0325(3) 0.5290(4) 0.0585(17) Uani 1 1 d . U . . .
N15 N -0.0270(5) 0.0651(3) 0.6497(5) 0.077(2) Uani 1 1 d . U . . .
N16 N 0.0856(4) 0.0311(3) 0.6525(4) 0.0593(17) Uani 1 1 d . U . . .
N17 N 0.2143(4) 0.0080(3) 0.6493(4) 0.0622(17) Uani 1 1 d . U . . .
N18 N 0.3323(4) 0.0339(3) 0.6674(4) 0.0660(19) Uani 1 1 d . U . . .
N19 N 0.4328(4) 0.0928(3) 0.6978(4) 0.0657(18) Uani 1 1 d . U . . .
N20 N 0.4909(5) 0.1636(4) 0.7353(4) 0.074(2) Uani 1 1 d . U . . .
N21 N 0.4777(5) 0.2505(4) 0.7795(5) 0.080(2) Uani 1 1 d . U . . .
N22 N 0.4003(5) 0.3095(3) 0.8103(4) 0.077(2) Uani 1 1 d . U . . .
N23 N 0.2818(5) 0.3488(3) 0.8270(4) 0.0751(19) Uani 1 1 d . U . . .
N24 N 0.1586(5) 0.3555(3) 0.8246(4) 0.078(2) Uani 1 1 d . U . . .
N25 N 0.0271(5) 0.3315(3) 0.8038(4) 0.0711(19) Uani 1 1 d . U . . .
N26 N -0.0708(5) 0.2846(3) 0.7708(4) 0.0667(19) Uani 1 1 d . U . . .
N27 N -0.1220(4) 0.2056(3) 0.7174(5) 0.0662(18) Uani 1 1 d . U . . .
N28 N -0.1168(5) 0.1286(3) 0.6741(5) 0.0747(19) Uani 1 1 d . U . . .
O1 O -0.0102(4) 0.0693(3) 0.4312(4) 0.0744(18) Uani 1 1 d . U . . .
O2 O -0.0716(4) 0.2372(3) 0.5077(4) 0.084(2) Uani 1 1 d . U . . .
O3 O -0.0054(5) 0.3531(3) 0.5770(4) 0.085(2) Uani 1 1 d . U . . .
O4 O 0.1952(5) 0.3944(3) 0.6100(4) 0.087(2) Uani 1 1 d . U . . .
O5 O 0.3666(5) 0.3241(3) 0.5838(4) 0.088(2) Uani 1 1 d . U . . .
O6 O 0.3797(4) 0.1971(3) 0.5205(3) 0.0724(18) Uani 1 1 d . U . . .
O7 O 0.2354(4) 0.0976(3) 0.4605(4) 0.0740(18) Uani 1 1 d . U . . .
O8 O 0.0032(4) -0.0056(3) 0.7184(4) 0.083(2) Uani 1 1 d . U . . .
O9 O 0.2641(4) 0.0335(3) 0.7582(4) 0.080(2) Uani 1 1 d . U . . .
O10 O 0.4332(5) 0.1145(3) 0.8108(4) 0.094(2) Uani 1 1 d . U . . .
O11 O 0.4110(5) 0.2329(3) 0.8702(4) 0.091(2) Uani 1 1 d . U . . .
O12 O 0.2220(5) 0.2907(3) 0.8888(4) 0.089(2) Uani 1 1 d . U . . .
O13 O 0.0163(4) 0.2545(3) 0.8577(4) 0.080(2) Uani 1 1 d . U . . .
O14 O -0.0663(4) 0.1413(3) 0.7870(5) 0.092(2) Uani 1 1 d . U . . .
O1W O 0.0567(10) 0.2164(6) 0.9788(9) 0.200(6) Uiso 1 1 d . . . . .
O2W O 0.2864(7) 0.2207(4) 0.9704(7) 0.144(4) Uiso 1 1 d . . . . .
O3W O 0.1814(8) 0.3262(6) 0.5143(8) 0.171(5) Uiso 1 1 d . . . . .
O4W O 0.4028(12) 0.1446(8) 0.9486(11) 0.237(8) Uiso 1 1 d . . . . .
N50 N 0.0912(8) 0.0803(5) 0.8559(7) 0.094(6) Uiso 0.5 1 d DG . P A 1
C51 C 0.1021(9) 0.0279(5) 0.8634(8) 0.131(11) Uiso 0.5 1 d G . P A 1
C52 C 0.0698(10) 0.0014(4) 0.9136(9) 0.089(7) Uiso 0.5 1 d G . P A 1
C53 C 0.0265(10) 0.0273(6) 0.9562(8) 0.080(6) Uiso 0.5 1 d G . P A 1
C54 C 0.0156(10) 0.0798(6) 0.9487(8) 0.130(11) Uiso 0.5 1 d G . P A 1
C55 C 0.0479(10) 0.1062(4) 0.8986(9) 0.124(10) Uiso 0.5 1 d G . P A 1
C60 C 0.1177(12) 0.1161(8) 0.8033(11) 0.128(11) Uiso 0.5 1 d D . P A 1
C61 C 0.1848(12) 0.1469(8) 0.8354(11) 0.159(14) Uiso 0.5 1 d D . P A 1
C62 C 0.2156(11) 0.1792(8) 0.7818(11) 0.130(11) Uiso 0.5 1 d D . P A 1
C63 C 0.1530(14) 0.2085(10) 0.7385(13) 0.186(18) Uiso 0.5 1 d D . P A 1
C64 C 0.1873(18) 0.2473(9) 0.6940(12) 0.172(16) Uiso 0.5 1 d D . P A 1
C65 C 0.223(3) 0.227(2) 0.6337(18) 0.28(3) Uiso 0.5 1 d D . P A 1
C52B C 0.0726(11) -0.0167(7) 0.9654(9) 0.21(2) Uiso 0.5 1 d G . P A 2
C51B C 0.1032(10) 0.0073(8) 0.9122(10) 0.152(14) Uiso 0.5 1 d G . P A 2
N50B N 0.0673(12) 0.0497(7) 0.8795(9) 0.108(7) Uiso 0.5 1 d DG . P A 2
C53B C 0.0008(13) 0.0681(7) 0.9000(11) 0.192(19) Uiso 0.5 1 d G . P A 2
C54B C -0.0298(11) 0.0441(9) 0.9531(12) 0.174(16) Uiso 0.5 1 d G . P A 2
C56 C 0.0061(12) 0.0017(8) 0.9858(9) 0.083(6) Uiso 0.5 1 d G . P . .
C60B C 0.1067(18) 0.0817(10) 0.8298(15) 0.163(15) Uiso 0.5 1 d D . P A 2
C61B C 0.153(2) 0.1281(11) 0.8552(14) 0.188(18) Uiso 0.5 1 d D . P A 2
C62B C 0.165(2) 0.154(2) 0.7879(16) 0.39(5) Uiso 0.5 1 d D . P A 2
C63B C 0.228(2) 0.179(2) 0.7541(19) 0.53(9) Uiso 0.5 1 d D . P A 2
C64B C 0.263(3) 0.2077(19) 0.699(2) 0.27(3) Uiso 0.5 1 d D . P A 2
C70 C 0.5418(10) 0.0324(6) 0.9350(10) 0.168(6) Uiso 0.5 1 d G U P . .
C71 C 0.5165(11) 0.0198(7) 0.9970(11) 0.168(6) Uiso 0.5 1 d G U P . .
C72 C 0.5376(12) 0.0496(8) 1.0554(10) 0.168(6) Uiso 0.5 1 d G U P . .
C73 C 0.5839(12) 0.0920(7) 1.0519(9) 0.168(6) Uiso 0.5 1 d DG U P . .
N74 N 0.6091(12) 0.1046(7) 0.9899(9) 0.168(6) Uiso 0.5 1 d DG U P . .
C75 C 0.5881(10) 0.0748(7) 0.9314(8) 0.168(6) Uiso 0.5 1 d DG U P . .
C76 C 0.6782(11) 0.1375(6) 0.9922(11) 0.242(12) Uiso 0.5 1 d D U P . .
C77 C 0.6603(18) 0.1841(5) 0.9479(11) 0.254(12) Uiso 0.5 1 d D U P . .
C78 C 0.6259(15) 0.2247(5) 0.9883(15) 0.266(13) Uiso 0.5 1 d D U P . .
C79 C 0.6653(13) 0.2756(5) 0.9780(18) 0.278(13) Uiso 0.5 1 d D U P . .
C80 C 0.6086(18) 0.3096(6) 0.9348(12) 0.290(14) Uiso 0.5 1 d D U P . .
C81 C 0.5944(19) 0.3566(7) 0.9755(13) 0.302(14) Uiso 0.5 1 d D U P . .
C82 C 0.553(2) 0.3956(9) 0.9269(19) 0.314(15) Uiso 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.447(3) . ?
Cd1 Cl1 2.463(3) . ?
Cd1 Cl3 2.482(3) . ?
Cd1 Cl4 2.506(3) . ?
Cd2 Cl8 2.417(3) . ?
Cd2 Cl6 2.424(4) . ?
Cd2 Cl5 2.465(3) . ?
Cd2 Cl7 2.506(4) . ?
C1 O1 1.200(11) . ?
C1 N1 1.366(12) . ?
C1 N2 1.379(12) . ?
C2 N1 1.437(11) . ?
C2 N16 1.444(11) . ?
C2 C3 1.537(12) . ?
C3 N2 1.423(12) . ?
C3 N15 1.435(12) . ?
C4 O8 1.225(11) . ?
C4 N15 1.345(12) . ?
C4 N16 1.367(12) . ?
C5 N15 1.435(12) . ?
C5 N28 1.467(13) . ?
C6 N28 1.381(14) . ?
C6 N3 1.464(14) . ?
C6 C9 1.519(14) . ?
C7 N3 1.429(13) . ?
C7 N2 1.457(12) . ?
C8 O2 1.210(12) . ?
C8 N3 1.367(13) . ?
C8 N4 1.384(13) . ?
C9 N4 1.432(13) . ?
C9 N27 1.450(14) . ?
C10 O14 1.208(13) . ?
C10 N28 1.337(14) . ?
C10 N27 1.383(13) . ?
C11 N27 1.457(13) . ?
C11 N26 1.480(12) . ?
C12 N26 1.428(12) . ?
C12 N5 1.441(12) . ?
C12 C15 1.519(14) . ?
C13 N5 1.437(13) . ?
C13 N4 1.449(12) . ?
C14 O3 1.233(12) . ?
C14 N5 1.353(12) . ?
C14 N6 1.359(13) . ?
C15 N25 1.414(13) . ?
C15 N6 1.476(13) . ?
C16 O13 1.225(12) . ?
C16 N26 1.315(13) . ?
C16 N25 1.358(12) . ?
C17 N24 1.431(14) . ?
C17 N25 1.466(13) . ?
C18 N7 1.446(13) . ?
C18 N24 1.447(13) . ?
C18 C21 1.506(15) . ?
C19 N7 1.423(14) . ?
C19 N6 1.446(12) . ?
C20 O4 1.232(13) . ?
C20 N7 1.352(13) . ?
C20 N8 1.354(14) . ?
C21 N8 1.433(13) . ?
C21 N23 1.472(14) . ?
C22 O12 1.224(13) . ?
C22 N23 1.355(13) . ?
C22 N24 1.360(15) . ?
C23 N22 1.444(14) . ?
C23 N23 1.450(14) . ?
C24 N9 1.413(14) . ?
C24 N22 1.468(14) . ?
C24 C27 1.560(16) . ?
C25 N9 1.415(14) . ?
C25 N8 1.432(14) . ?
C26 O5 1.195(13) . ?
C26 N10 1.368(14) . ?
C26 N9 1.377(14) . ?
C27 N21 1.418(15) . ?
C27 N10 1.450(14) . ?
C28 O11 1.231(13) . ?
C28 N21 1.363(14) . ?
C28 N22 1.374(15) . ?
C29 N21 1.452(15) . ?
C29 N20 1.465(14) . ?
C30 N10 1.446(13) . ?
C30 N11 1.460(13) . ?
C31 N20 1.412(13) . ?
C31 N11 1.444(13) . ?
C31 C33 1.527(14) . ?
C32 O10 1.228(13) . ?
C32 N20 1.348(14) . ?
C32 N19 1.352(13) . ?
C33 N12 1.411(12) . ?
C33 N19 1.441(12) . ?
C34 O6 1.215(11) . ?
C34 N12 1.353(12) . ?
C34 N11 1.362(12) . ?
C35 N13 1.425(12) . ?
C35 N12 1.464(12) . ?
C36 N19 1.429(13) . ?
C36 N18 1.442(12) . ?
C37 N13 1.442(11) . ?
C37 N18 1.480(12) . ?
C37 C39 1.518(13) . ?
C38 O7 1.197(11) . ?
C38 N13 1.367(12) . ?
C38 N14 1.373(11) . ?
C39 N17 1.435(12) . ?
C39 N14 1.451(12) . ?
C40 O9 1.203(12) . ?
C40 N18 1.358(12) . ?
C40 N17 1.361(12) . ?
C41 N17 1.449(11) . ?
C41 N16 1.480(11) . ?
C42 N14 1.441(12) . ?
C42 N1 1.451(12) . ?
N50 C51 1.3900 . ?
N50 C55 1.3900 . ?
N50 C60 1.517(16) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C56 1.93(2) . ?
C53 C56 0.989(18) . ?
C53 C54 1.3900 . ?
C53 C56 1.54(2) 3_557 ?
C54 C55 1.3900 . ?
C60 C61 1.504(18) . ?
C61 C62 1.507(16) . ?
C62 C63 1.511(18) . ?
C63 C64 1.521(18) . ?
C64 C65 1.51(2) . ?
C52B C51B 1.3900 . ?
C52B C56 1.3900 . ?
C52B C56 1.85(4) 3_557 ?
C52B C54B 1.99(3) 3_557 ?
C51B N50B 1.3900 . ?
N50B C53B 1.3900 . ?
N50B C60B 1.527(18) . ?
C53B C54B 1.3900 . ?
C54B C56 1.3900 . ?
C54B C56 1.70(5) 3_557 ?
C54B C52B 1.99(3) 3_557 ?
C56 C56 0.63(3) 3_557 ?
C56 C53 1.54(2) 3_557 ?
C56 C54B 1.70(4) 3_557 ?
C56 C52B 1.85(4) 3_557 ?
C60B C61B 1.514(19) . ?
C61B C62B 1.525(19) . ?
C62B C63B 1.52(2) . ?
C63B C64B 1.52(2) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C71 1.21(3) 3_657 ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 N74 1.3900 . ?
N74 C75 1.3900 . ?
N74 C76 1.498(14) . ?
C76 C77 1.504(14) . ?
C77 C78 1.505(15) . ?
C78 C79 1.531(15) . ?
C79 C80 1.511(15) . ?
C80 C81 1.506(15) . ?
C81 C82 1.515(15) . ?

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
Cl2 Cd1 Cl1 116.99(13) . . ?
Cl2 Cd1 Cl3 106.21(10) . . ?
Cl1 Cd1 Cl3 107.97(11) . . ?
Cl2 Cd1 Cl4 112.65(12) . . ?
Cl1 Cd1 Cl4 109.32(10) . . ?
Cl3 Cd1 Cl4 102.55(11) . . ?
Cl8 Cd2 Cl6 105.07(13) . . ?
Cl8 Cd2 Cl5 109.70(13) . . ?
Cl6 Cd2 Cl5 109.46(13) . . ?
Cl8 Cd2 Cl7 110.80(14) . . ?
Cl6 Cd2 Cl7 109.04(18) . . ?
Cl5 Cd2 Cl7 112.50(15) . . ?
O1 C1 N1 126.8(9) . . ?
O1 C1 N2 126.8(9) . . ?
N1 C1 N2 106.3(8) . . ?
N1 C2 N16 115.5(7) . . ?
N1 C2 C3 103.4(7) . . ?
N16 C2 C3 102.3(7) . . ?
N2 C3 N15 113.9(8) . . ?
N2 C3 C2 102.6(7) . . ?
N15 C3 C2 102.9(7) . . ?
O8 C4 N15 127.5(9) . . ?
O8 C4 N16 124.8(9) . . ?
N15 C4 N16 107.7(8) . . ?
N15 C5 N28 111.7(8) . . ?
N28 C6 N3 115.6(8) . . ?
N28 C6 C9 104.9(9) . . ?
N3 C6 C9 102.0(8) . . ?
N3 C7 N2 111.4(8) . . ?
O2 C8 N3 125.9(10) . . ?
O2 C8 N4 126.8(9) . . ?
N3 C8 N4 107.3(9) . . ?
N4 C9 N27 113.6(8) . . ?
N4 C9 C6 105.7(8) . . ?
N27 C9 C6 102.4(8) . . ?
O14 C10 N28 127.8(10) . . ?
O14 C10 N27 124.9(11) . . ?
N28 C10 N27 107.3(9) . . ?
N27 C11 N26 111.9(8) . . ?
N26 C12 N5 114.7(8) . . ?
N26 C12 C15 102.7(8) . . ?
N5 C12 C15 104.8(8) . . ?
N5 C13 N4 113.2(8) . . ?
O3 C14 N5 125.8(9) . . ?
O3 C14 N6 124.4(9) . . ?
N5 C14 N6 109.8(9) . . ?
N25 C15 N6 114.6(9) . . ?
N25 C15 C12 103.1(8) . . ?
N6 C15 C12 102.9(8) . . ?
O13 C16 N26 127.0(9) . . ?
O13 C16 N25 125.4(9) . . ?
N26 C16 N25 107.6(9) . . ?
N24 C17 N25 112.4(9) . . ?
N7 C18 N24 112.5(8) . . ?
N7 C18 C21 103.0(8) . . ?
N24 C18 C21 104.2(9) . . ?
N7 C19 N6 112.2(8) . . ?
O4 C20 N7 125.4(11) . . ?
O4 C20 N8 125.1(10) . . ?
N7 C20 N8 109.5(9) . . ?
N8 C21 N23 113.3(9) . . ?
N8 C21 C18 105.3(9) . . ?
N23 C21 C18 103.2(8) . . ?
O12 C22 N23 125.6(12) . . ?
O12 C22 N24 126.3(11) . . ?
N23 C22 N24 108.0(10) . . ?
N22 C23 N23 113.0(9) . . ?
N9 C24 N22 113.5(8) . . ?
N9 C24 C27 104.4(8) . . ?
N22 C24 C27 101.0(9) . . ?
N9 C25 N8 115.0(9) . . ?
O5 C26 N10 126.7(11) . . ?
O5 C26 N9 125.4(11) . . ?
N10 C26 N9 107.8(10) . . ?
N21 C27 N10 114.3(9) . . ?
N21 C27 C24 105.0(9) . . ?
N10 C27 C24 102.2(9) . . ?
O11 C28 N21 126.6(12) . . ?
O11 C28 N22 125.5(11) . . ?
N21 C28 N22 107.9(10) . . ?
N21 C29 N20 114.7(9) . . ?
N10 C30 N11 113.1(8) . . ?
N20 C31 N11 115.7(9) . . ?
N20 C31 C33 103.5(8) . . ?
N11 C31 C33 103.1(8) . . ?
O10 C32 N20 127.1(11) . . ?
O10 C32 N19 124.0(11) . . ?
N20 C32 N19 108.9(9) . . ?
N12 C33 N19 115.2(8) . . ?
N12 C33 C31 103.9(8) . . ?
N19 C33 C31 103.5(8) . . ?
O6 C34 N12 127.4(9) . . ?
O6 C34 N11 124.6(9) . . ?
N12 C34 N11 108.0(8) . . ?
N13 C35 N12 113.0(8) . . ?
N19 C36 N18 111.7(8) . . ?
N13 C37 N18 112.8(8) . . ?
N13 C37 C39 104.5(7) . . ?
N18 C37 C39 102.0(7) . . ?
O7 C38 N13 126.6(9) . . ?
O7 C38 N14 126.1(9) . . ?
N13 C38 N14 107.3(7) . . ?
N17 C39 N14 113.7(8) . . ?
N17 C39 C37 104.7(8) . . ?
N14 C39 C37 103.0(7) . . ?
O9 C40 N18 126.6(9) . . ?
O9 C40 N17 126.0(9) . . ?
N18 C40 N17 107.4(8) . . ?
N17 C41 N16 109.0(7) . . ?
N14 C42 N1 111.4(7) . . ?
C1 N1 C2 112.6(7) . . ?
C1 N1 C42 119.9(8) . . ?
C2 N1 C42 126.2(7) . . ?
C1 N2 C3 113.7(8) . . ?
C1 N2 C7 120.2(8) . . ?
C3 N2 C7 126.1(8) . . ?
C8 N3 C7 121.6(10) . . ?
C8 N3 C6 113.1(8) . . ?
C7 N3 C6 124.1(8) . . ?
C8 N4 C9 111.7(8) . . ?
C8 N4 C13 122.4(9) . . ?
C9 N4 C13 125.9(8) . . ?
C14 N5 C13 122.4(9) . . ?
C14 N5 C12 111.4(8) . . ?
C13 N5 C12 123.1(8) . . ?
C14 N6 C19 122.8(8) . . ?
C14 N6 C15 110.9(8) . . ?
C19 N6 C15 125.4(8) . . ?
C20 N7 C19 121.9(9) . . ?
C20 N7 C18 111.4(9) . . ?
C19 N7 C18 122.6(9) . . ?
C20 N8 C25 124.2(9) . . ?
C20 N8 C21 110.4(9) . . ?
C25 N8 C21 123.5(9) . . ?
C26 N9 C24 112.8(9) . . ?
C26 N9 C25 122.5(10) . . ?
C24 N9 C25 123.3(9) . . ?
C26 N10 C30 122.0(9) . . ?
C26 N10 C27 112.6(9) . . ?
C30 N10 C27 123.7(9) . . ?
C34 N11 C31 111.7(8) . . ?
C34 N11 C30 122.0(8) . . ?
C31 N11 C30 124.5(8) . . ?
C34 N12 C33 113.1(8) . . ?
C34 N12 C35 122.1(8) . . ?
C33 N12 C35 123.6(8) . . ?
C38 N13 C35 120.3(8) . . ?
C38 N13 C37 112.1(7) . . ?
C35 N13 C37 124.3(8) . . ?
C38 N14 C42 123.2(8) . . ?
C38 N14 C39 112.6(7) . . ?
C42 N14 C39 123.7(7) . . ?
C4 N15 C3 113.0(8) . . ?
C4 N15 C5 120.6(9) . . ?
C3 N15 C5 125.7(8) . . ?
C4 N16 C2 112.1(7) . . ?
C4 N16 C41 119.5(7) . . ?
C2 N16 C41 126.3(7) . . ?
C40 N17 C39 112.9(7) . . ?
C40 N17 C41 122.1(8) . . ?
C39 N17 C41 123.8(8) . . ?
C40 N18 C36 123.9(8) . . ?
C40 N18 C37 112.7(8) . . ?
C36 N18 C37 121.1(8) . . ?
C32 N19 C36 121.7(9) . . ?
C32 N19 C33 111.0(8) . . ?
C36 N19 C33 123.3(9) . . ?
C32 N20 C31 112.7(9) . . ?
C32 N20 C29 122.8(9) . . ?
C31 N20 C29 124.4(9) . . ?
C28 N21 C27 113.0(10) . . ?
C28 N21 C29 121.4(10) . . ?
C27 N21 C29 125.3(10) . . ?
C28 N22 C23 122.0(9) . . ?
C28 N22 C24 112.7(9) . . ?
C23 N22 C24 122.4(9) . . ?
C22 N23 C23 122.2(9) . . ?
C22 N23 C21 112.0(9) . . ?
C23 N23 C21 122.8(9) . . ?
C22 N24 C17 119.7(10) . . ?
C22 N24 C18 112.3(9) . . ?
C17 N24 C18 124.2(10) . . ?
C16 N25 C15 112.6(8) . . ?
C16 N25 C17 120.6(9) . . ?
C15 N25 C17 124.0(9) . . ?
C16 N26 C12 113.6(8) . . ?
C16 N26 C11 122.9(8) . . ?
C12 N26 C11 123.2(8) . . ?
C10 N27 C9 110.8(8) . . ?
C10 N27 C11 122.3(9) . . ?
C9 N27 C11 123.4(8) . . ?
C10 N28 C6 114.1(8) . . ?
C10 N28 C5 121.2(10) . . ?
C6 N28 C5 124.6(10) . . ?
C51 N50 C55 120.0 . . ?
C51 N50 C60 129.0(14) . . ?
C55 N50 C60 111.0(14) . . ?
C52 C51 N50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C56 149.1(9) . . ?
C53 C52 C56 29.2(9) . . ?
C56 C53 C54 132.3(18) . . ?
C56 C53 C52 107.5(18) . . ?
C54 C53 C52 120.0 . . ?
C56 C53 C56 14(2) . 3_557 ?
C54 C53 C56 120.1(15) . 3_557 ?
C52 C53 C56 119.9(15) . 3_557 ?
C55 C54 C53 120.0 . . ?
C54 C55 N50 120.0 . . ?
C61 C60 N50 110.8(14) . . ?
C60 C61 C62 110.9(14) . . ?
C61 C62 C63 111.2(14) . . ?
C62 C63 C64 109.6(16) . . ?
C65 C64 C63 117(3) . . ?
C51B C52B C56 120.0 . . ?
C51B C52B C56 134.2(15) . 3_557 ?
C56 C52B C56 15.5(15) . 3_557 ?
C51B C52B C54B 173.9(19) . 3_557 ?
C56 C52B C54B 57.1(19) . 3_557 ?
C56 C52B C54B 42.2(8) 3_557 3_557 ?
C52B C51B N50B 120.0 . . ?
C53B N50B C51B 120.0 . . ?
C53B N50B C60B 118.8(19) . . ?
C51B N50B C60B 120.4(19) . . ?
C54B C53B N50B 120.0 . . ?
C53B C54B C56 120.0 . . ?
C53B C54B C56 139.2(14) . 3_557 ?
C56 C54B C56 20.5(14) . 3_557 ?
C53B C54B C52B 173.9(14) . 3_557 ?
C56 C54B C52B 63.2(14) . 3_557 ?
C56 C54B C52B 43.3(7) 3_557 3_557 ?
C56 C56 C53 144(6) 3_557 . ?
C56 C56 C54B 109(5) 3_557 . ?
C56 C56 C52B 128(5) 3_557 . ?
C54B C56 C52B 120.0 . . ?
C56 C56 C53 22(4) 3_557 3_557 ?
C53 C56 C53 166(2) . 3_557 ?
C56 C56 C54B 51(3) 3_557 3_557 ?
C54B C56 C54B 160(2) . 3_557 ?
C52B C56 C54B 80(2) . 3_557 ?
C56 C56 C52B 36(4) 3_557 3_557 ?
C54B C56 C52B 74.6(14) . 3_557 ?
C52B C56 C52B 164.5(14) . 3_557 ?
C54B C56 C52B 85.3(15) 3_557 3_557 ?
C56 C56 C52 162(5) 3_557 . ?
C53 C56 C52 43.3(11) . . ?
C53 C56 C52 148.7(19) 3_557 . ?
C61B C60B N50B 121(2) . . ?
C60B C61B C62B 102(3) . . ?
C63B C62B C61B 140(3) . . ?
C62B C63B C64B 157(4) . . ?
C71 C70 C75 120.0 . . ?
C71 C71 C70 121(3) 3_657 . ?
C71 C71 C72 119(3) 3_657 . ?
C70 C71 C72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C72 C73 N74 120.0 . . ?
C75 N74 C73 120.0 . . ?
C75 N74 C76 118.2(8) . . ?
C73 N74 C76 118.5(8) . . ?
N74 C75 C70 120.0 . . ?
N74 C76 C77 110.1(14) . . ?
C76 C77 C78 109.8(13) . . ?
C77 C78 C79 108.4(14) . . ?
C80 C79 C78 107.6(13) . . ?
C81 C80 C79 109.6(14) . . ?
C80 C81 C82 108.9(14) . . ?

_refine_diff_density_max         2.081
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.147



