# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_Cd5
_audit_creation_date             2014-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C48 H36 Cd Cl N10), 0.87(Cd Cl4), C3 H5.61 Cd0.13 Cl0.52 N O, 0.87(O)'
_chemical_formula_sum            'C99 H77.61 Cd3 Cl6 N21 O1.87'
_chemical_formula_weight         2141.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7505(5)
_cell_length_b                   18.6270(8)
_cell_length_c                   20.5062(5)
_cell_angle_alpha                85.451(3)
_cell_angle_beta                 86.386(3)
_cell_angle_gamma                72.095(4)
_cell_volume                     4616.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    7.586
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2159
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.840
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24593
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         61.157
_diffrn_reflns_theta_min         3.200
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11951
_reflns_number_total             14044
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         14044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+5.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H51(0.049) H52(0.047) H54(0.046) H55(0.049) H56A(0.041)
 H56B(0.041) H58(0.039) H59(0.043) H60(0.039) H61(0.036) H64A(0.03) H64B(0.03)
 H67(0.052) H68(0.048) H70(0.056) H71(0.055) H72A(0.05) H72B(0.05) H74(0.065)
 H75(0.08) H76(0.072) H77(0.054) H80A(0.034) H80B(0.034) H83(0.051) H84(0.046)
 H86(0.045) H87(0.049) H88A(0.036) H88B(0.036) H90(0.042) H91(0.05) H92(0.047)
 H93(0.038) H96A(0.031) H96B(0.031) H3(0.063) H4(0.062) H6(0.076) H7(0.084)
 H8A(0.047) H8B(0.047) H10(0.05) H11(0.054) H12(0.049) H13(0.044) H16A(0.038)
 H16B(0.038) H19(0.045) H20(0.041) H22(0.054) H23(0.061) H24A(0.044)
 H24B(0.044) H26(0.053) H27(0.06) H28(0.059) H29(0.046) H32A(0.042) H32B(0.042)
 H35(0.047) H36(0.046) H38(0.053) H39(0.054) H40A(0.043) H40B(0.043) H42(0.052)
 H43(0.07) H44(0.066) H45(0.049) H48A(0.035) H48B(0.035) H97A(0.169)
 H97B(0.169) H97C(0.169) H98A(0.268) H98B(0.268) H98C(0.268)
 Fixed X: H51(0.7462) H52(0.7214) H54(0.8891) H55(0.9173) H56A(0.7789)
 H56B(0.8438) H58(0.5826) H59(0.3936) H60(0.2756) H61(0.3415) H64A(0.8019)
 H64B(0.8208) H67(0.8936) H68(0.7967) H70(1.0204) H71(1.1162) H72A(0.8373)
 H72B(0.8821) H74(0.6725) H75(0.4908) H76(0.3501) H77(0.3811) H80A(0.8466)
 H80B(0.7707) H83(0.8418) H84(0.8108) H86(0.8569) H87(0.8898) H88A(0.8728)
 H88B(0.8196) H90(0.6338) H91(0.4458) H92(0.3131) H93(0.3604) H96A(0.7813)
 H96B(0.8393) H3(1.3229) H4(1.1955) H6(1.1959) H7(1.3172) H8A(1.1501)
 H8B(1.0668) H10(1.2037) H11(1.1803) H12(1.015) H13(0.8594) H16A(0.8628)
 H16B(0.9086) H19(0.9456) H20(0.8125) H22(0.6939) H23(0.8301) H24A(0.6282)
 H24B(0.5814) H26(0.578) H27(0.5133) H28(0.5226) H29(0.5911) H32A(0.8168)
 H32B(0.7005) H35(0.2148) H36(0.3791) H38(0.5365) H39(0.3709) H40A(0.644)
 H40B(0.587) H42(0.4941) H43(0.4526) H44(0.4907) H45(0.5744) H48A(0.6134)
 H48B(0.7144) H97A(0.8727) H97B(0.765) H97C(0.8342) H98A(1.02) H98B(1.0502)
 H98C(1.0463)
 Fixed Y: H51(-0.056) H52(0.0084) H54(-0.1803) H55(-0.2451) H56A(-0.0753)
 H56B(-0.0212) H58(-0.0885) H59(-0.0614) H60(0.0582) H61(0.156) H64A(0.0918)
 H64B(0.1117) H67(0.4935) H68(0.4915) H70(0.2973) H71(0.2961) H72A(0.4413)
 H72B(0.3529) H74(0.5493) H75(0.6266) H76(0.5783) H77(0.4493) H80A(0.2479)
 H80B(0.2286) H83(0.4118) H84(0.3146) H86(0.1854) H87(0.2805) H88A(0.1593)
 H88B(0.1329) H90(0.1807) H91(0.2115) H92(0.2548) H93(0.261) H96A(0.2648)
 H96B(0.1777) H3(0.2281) H4(0.1619) H6(0.1737) H7(0.2432) H8A(0.06) H8B(0.1234)
 H10(0.0198) H11(-0.0283) H12(0.0054) H13(0.0889) H16A(0.178) H16B(0.2432)
 H19(0.5655) H20(0.5042) H22(0.5853) H23(0.6437) H24A(0.4929) H24B(0.5464)
 H26(0.5532) H27(0.5258) H28(0.4036) H29(0.3036) H32A(0.3451) H32B(0.3715)
 H35(0.2653) H36(0.1732) H38(0.3309) H39(0.4226) H40A(0.2006) H40B(0.1388)
 H42(0.0496) H43(-0.0359) H44(-0.0369) H45(0.0459) H48A(0.3007) H48B(0.2523)
 H97A(0.4751) H97B(0.4533) H97C(0.4698) H98A(0.3232) H98B(0.2997) H98C(0.3806)
 Fixed Z: H51(0.2059) H52(0.2998) H54(0.3994) H55(0.3045) H56A(0.4594)
 H56B(0.4281) H58(0.3992) H59(0.3926) H60(0.4061) H61(0.4297) H64A(0.4914)
 H64B(0.4167) H67(0.5706) H68(0.4799) H70(0.4324) H71(0.5244) H72A(0.3581)
 H72B(0.3594) H74(0.3735) H75(0.3828) H76(0.4162) H77(0.4367) H80A(0.4198)
 H80B(0.3707) H83(0.6863) H84(0.6342) H86(0.8004) H87(0.853) H88A(0.6445)
 H88B(0.7093) H90(0.7789) H91(0.8081) H92(0.7315) H93(0.6205) H96A(0.5265)
 H96B(0.5387) H3(-0.0302) H4(-0.0157) H6(0.1767) H7(0.1627) H8A(0.0962)
 H8B(0.1357) H10(-0.0211) H11(-0.1194) H12(-0.1671) H13(-0.119) H16A(0.1422)
 H16B(0.113) H19(-0.0642) H20(-0.0626) H22(0.111) H23(0.112) H24A(0.07)
 H24B(0.009) H26(-0.1142) H27(-0.2093) H28(-0.2289) H29(-0.1519) H32A(0.0711)
 H32B(0.107) H35(0.3068) H36(0.2888) H38(0.2771) H39(0.295) H40A(0.277)
 H40B(0.3) H42(0.2596) H43(0.1972) H44(0.0868) H45(0.0322) H48A(0.149)
 H48B(0.1895) H97A(0.2387) H97B(0.2307) H97C(0.1686) H98A(0.1518) H98B(0.225)
 H98C(0.1952)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.51505(3) 0.25740(2) 0.47116(2) 0.02366(11) Uani 1 1 d . . . . .
Cl4 Cl 0.31786(11) 0.31544(9) 0.47663(7) 0.0454(3) Uani 1 1 d . . . . .
N11 N 0.8491(6) -0.2293(4) 0.1419(3) 0.0613(16) Uani 1 1 d . . . . .
N12 N 0.6800(3) 0.0243(2) 0.4247(2) 0.0265(9) Uani 1 1 d . . . . .
N13 N 0.5664(3) 0.1399(2) 0.43851(18) 0.0229(9) Uani 1 1 d . . . . .
N14 N 1.1361(5) 0.3947(4) 0.6525(4) 0.0691(18) Uani 1 1 d . . . . .
N15 N 0.7278(4) 0.3911(3) 0.3966(2) 0.0336(10) Uani 1 1 d . . . . .
N16 N 0.5895(4) 0.3445(2) 0.4245(2) 0.0288(9) Uani 1 1 d . . . . .
N17 N 0.9135(7) 0.4614(5) 0.8312(3) 0.074(2) Uani 1 1 d . . . . .
N18 N 0.7081(3) 0.1950(2) 0.64670(19) 0.0244(9) Uani 1 1 d . . . . .
N19 N 0.5794(3) 0.2306(2) 0.57246(18) 0.0228(9) Uani 1 1 d . . . . .
N20 N 0.7339(3) 0.2025(2) 0.46561(19) 0.0238(9) Uani 1 1 d . . . . .
C49 C 0.8437(5) -0.1975(4) 0.1881(3) 0.0404(14) Uani 1 1 d . . . . .
C50 C 0.8331(5) -0.1572(3) 0.2466(3) 0.0347(12) Uani 1 1 d . . . . .
C51 C 0.7748(5) -0.0812(3) 0.2449(3) 0.0407(14) Uani 1 1 d . . . . .
H51 H 0.7462 -0.0560 0.2059 0.049 Uiso 1 1 calc R . . . .
C52 C 0.7595(5) -0.0430(3) 0.3012(3) 0.0395(14) Uani 1 1 d . . . . .
H52 H 0.7214 0.0084 0.2998 0.047 Uiso 1 1 calc R . . . .
C53 C 0.7998(4) -0.0798(3) 0.3598(3) 0.0300(11) Uani 1 1 d . . . . .
C54 C 0.8597(5) -0.1552(3) 0.3606(3) 0.0382(13) Uani 1 1 d . . . . .
H54 H 0.8891 -0.1803 0.3994 0.046 Uiso 1 1 calc R . . . .
C55 C 0.8766(5) -0.1942(3) 0.3036(3) 0.0406(14) Uani 1 1 d . . . . .
H55 H 0.9173 -0.2451 0.3045 0.049 Uiso 1 1 calc R . . . .
C56 C 0.7816(5) -0.0394(3) 0.4228(3) 0.0344(12) Uani 1 1 d . . . . .
H56A H 0.7789 -0.0753 0.4594 0.041 Uiso 1 1 calc R . . . .
H56B H 0.8438 -0.0212 0.4281 0.041 Uiso 1 1 calc R . . . .
C57 C 0.5739(4) 0.0201(3) 0.4178(2) 0.0266(11) Uani 1 1 d . . . . .
C58 C 0.5351(5) -0.0401(3) 0.4048(3) 0.0322(12) Uani 1 1 d . . . . .
H58 H 0.5826 -0.0885 0.3992 0.039 Uiso 1 1 calc R . . . .
C59 C 0.4228(5) -0.0233(3) 0.4011(3) 0.0360(13) Uani 1 1 d . . . . .
H59 H 0.3936 -0.0614 0.3926 0.043 Uiso 1 1 calc R . . . .
C60 C 0.3510(5) 0.0493(3) 0.4095(3) 0.0321(12) Uani 1 1 d . . . . .
H60 H 0.2756 0.0582 0.4061 0.039 Uiso 1 1 calc R . . . .
C61 C 0.3894(4) 0.1080(3) 0.4230(2) 0.0303(11) Uani 1 1 d . . . . .
H61 H 0.3415 0.1560 0.4297 0.036 Uiso 1 1 calc R . . . .
C62 C 0.5031(4) 0.0921(3) 0.4261(2) 0.0258(11) Uani 1 1 d . . . . .
C63 C 0.6692(4) 0.0965(3) 0.4377(2) 0.0207(10) Uani 1 1 d . . . . .
C64 C 0.7671(4) 0.1213(3) 0.4532(2) 0.0252(10) Uani 1 1 d . . . . .
H64A H 0.8019 0.0918 0.4914 0.030 Uiso 1 1 calc R . . . .
H64B H 0.8208 0.1117 0.4167 0.030 Uiso 1 1 calc R . . . .
C65 C 1.0800(6) 0.3964(4) 0.6111(4) 0.0507(16) Uani 1 1 d . . . . .
C66 C 1.0142(5) 0.3954(4) 0.5570(3) 0.0417(14) Uani 1 1 d . . . . .
C67 C 0.9188(5) 0.4538(4) 0.5432(3) 0.0431(14) Uani 1 1 d . . . . .
H67 H 0.8936 0.4935 0.5706 0.052 Uiso 1 1 calc R . . . .
C68 C 0.8613(5) 0.4527(3) 0.4887(3) 0.0399(13) Uani 1 1 d . . . . .
H68 H 0.7967 0.4915 0.4799 0.048 Uiso 1 1 calc R . . . .
C69 C 0.8993(5) 0.3939(3) 0.4465(3) 0.0354(13) Uani 1 1 d . . . . .
C70 C 0.9947(5) 0.3364(4) 0.4605(3) 0.0464(15) Uani 1 1 d . . . . .
H70 H 1.0204 0.2973 0.4324 0.056 Uiso 1 1 calc R . . . .
C71 C 1.0526(5) 0.3356(4) 0.5152(3) 0.0457(15) Uani 1 1 d . . . . .
H71 H 1.1162 0.2961 0.5244 0.055 Uiso 1 1 calc R . . . .
C72 C 0.8400(5) 0.3952(4) 0.3845(3) 0.0417(14) Uani 1 1 d . . . . .
H72A H 0.8373 0.4413 0.3581 0.050 Uiso 1 1 calc R . . . .
H72B H 0.8821 0.3529 0.3594 0.050 Uiso 1 1 calc R . . . .
C73 C 0.6321(6) 0.4526(3) 0.3986(3) 0.0392(14) Uani 1 1 d . . . . .
C74 C 0.6150(7) 0.5295(4) 0.3856(3) 0.0542(18) Uani 1 1 d . . . . .
H74 H 0.6725 0.5493 0.3735 0.065 Uiso 1 1 calc R . . . .
C75 C 0.5068(8) 0.5747(4) 0.3920(4) 0.067(2) Uani 1 1 d . . . . .
H75 H 0.4908 0.6266 0.3828 0.080 Uiso 1 1 calc R . . . .
C76 C 0.4213(7) 0.5454(4) 0.4115(4) 0.060(2) Uani 1 1 d . . . . .
H76 H 0.3501 0.5783 0.4162 0.072 Uiso 1 1 calc R . . . .
C77 C 0.4387(6) 0.4688(3) 0.4241(3) 0.0452(15) Uani 1 1 d . . . . .
H77 H 0.3811 0.4493 0.4367 0.054 Uiso 1 1 calc R . . . .
C78 C 0.5455(5) 0.4231(3) 0.4169(3) 0.0332(12) Uani 1 1 d . . . . .
C79 C 0.6975(4) 0.3278(3) 0.4125(2) 0.0280(11) Uani 1 1 d . . . . .
C80 C 0.7716(4) 0.2490(3) 0.4127(2) 0.0283(11) Uani 1 1 d . . . . .
H80A H 0.8466 0.2479 0.4198 0.034 Uiso 1 1 calc R . . . .
H80B H 0.7707 0.2286 0.3707 0.034 Uiso 1 1 calc R . . . .
C81 C 0.8935(6) 0.4149(4) 0.8063(3) 0.0485(16) Uani 1 1 d . . . . .
C82 C 0.8716(5) 0.3550(4) 0.7747(3) 0.0395(14) Uani 1 1 d . . . . .
C83 C 0.8460(6) 0.3660(4) 0.7092(3) 0.0427(14) Uani 1 1 d . . . . .
H83 H 0.8418 0.4118 0.6863 0.051 Uiso 1 1 calc R . . . .
C84 C 0.8265(5) 0.3077(3) 0.6783(3) 0.0382(13) Uani 1 1 d . . . . .
H84 H 0.8108 0.3146 0.6342 0.046 Uiso 1 1 calc R . . . .
C85 C 0.8299(4) 0.2404(3) 0.7117(2) 0.0295(11) Uani 1 1 d . . . . .
C86 C 0.8542(5) 0.2309(3) 0.7773(3) 0.0372(13) Uani 1 1 d . . . . .
H86 H 0.8569 0.1854 0.8004 0.045 Uiso 1 1 calc R . . . .
C87 C 0.8744(5) 0.2876(4) 0.8088(3) 0.0410(14) Uani 1 1 d . . . . .
H87 H 0.8898 0.2805 0.8530 0.049 Uiso 1 1 calc R . . . .
C88 C 0.8140(5) 0.1753(3) 0.6776(3) 0.0303(11) Uani 1 1 d . . . . .
H88A H 0.8728 0.1593 0.6445 0.036 Uiso 1 1 calc R . . . .
H88B H 0.8196 0.1329 0.7093 0.036 Uiso 1 1 calc R . . . .
C89 C 0.6067(4) 0.2051(3) 0.6811(2) 0.0249(11) Uani 1 1 d . . . . .
C90 C 0.5803(5) 0.1973(3) 0.7477(3) 0.0353(13) Uani 1 1 d . . . . .
H90 H 0.6338 0.1807 0.7789 0.042 Uiso 1 1 calc R . . . .
C91 C 0.4679(5) 0.2160(4) 0.7642(3) 0.0415(14) Uani 1 1 d . . . . .
H91 H 0.4458 0.2115 0.8081 0.050 Uiso 1 1 calc R . . . .
C92 C 0.3871(5) 0.2411(4) 0.7177(3) 0.0395(14) Uani 1 1 d . . . . .
H92 H 0.3131 0.2548 0.7315 0.047 Uiso 1 1 calc R . . . .
C93 C 0.4140(5) 0.2462(3) 0.6517(3) 0.0320(12) Uani 1 1 d . . . . .
H93 H 0.3604 0.2610 0.6205 0.038 Uiso 1 1 calc R . . . .
C94 C 0.5265(4) 0.2278(3) 0.6344(2) 0.0236(10) Uani 1 1 d . . . . .
C95 C 0.6851(4) 0.2120(3) 0.5824(2) 0.0220(10) Uani 1 1 d . . . . .
C96 C 0.7697(4) 0.2156(3) 0.5288(2) 0.0262(11) Uani 1 1 d . . . . .
H96A H 0.7813 0.2648 0.5265 0.031 Uiso 1 1 calc R . . . .
H96B H 0.8393 0.1777 0.5387 0.031 Uiso 1 1 calc R . . . .
Cd2 Cd 0.68073(3) 0.20331(2) -0.00258(2) 0.02793(11) Uani 1 1 d . . . . .
Cl8 Cl 0.59924(17) 0.15324(11) -0.08366(7) 0.0597(5) Uani 1 1 d . . . . .
N1 N 1.4649(4) 0.3234(3) 0.0536(3) 0.0507(14) Uani 1 1 d . . . . .
N2 N 1.0246(4) 0.1239(3) 0.0434(2) 0.0312(10) Uani 1 1 d . . . . .
N3 N 0.8646(4) 0.1555(2) -0.00275(19) 0.0276(9) Uani 1 1 d . . . . .
N4 N 1.0486(6) 0.6797(4) 0.0220(3) 0.0656(17) Uani 1 1 d . . . . .
N5 N 0.6617(4) 0.4406(2) -0.0137(2) 0.0307(10) Uani 1 1 d . . . . .
N6 N 0.6729(4) 0.3224(3) -0.0333(2) 0.0301(10) Uani 1 1 d . . . . .
N7 N 0.0860(6) 0.4506(4) 0.3250(3) 0.0674(18) Uani 1 1 d . . . . .
N8 N 0.5965(3) 0.1562(2) 0.2024(2) 0.0275(9) Uani 1 1 d . . . . .
N9 N 0.6313(4) 0.1550(2) 0.09500(19) 0.0262(9) Uani 1 1 d . . . . .
N10 N 0.7512(4) 0.2601(2) 0.09279(19) 0.0278(9) Uani 1 1 d . . . . .
C1 C 1.4047(5) 0.2886(3) 0.0571(3) 0.0415(14) Uani 1 1 d . . . . .
C2 C 1.3290(5) 0.2445(3) 0.0649(3) 0.0378(13) Uani 1 1 d . . . . .
C3 C 1.2955(6) 0.2185(4) 0.0116(3) 0.0526(17) Uani 1 1 d . . . . .
H3 H 1.3229 0.2281 -0.0302 0.063 Uiso 1 1 calc R . . . .
C4 C 1.2204(6) 0.1780(4) 0.0205(3) 0.0514(17) Uani 1 1 d . . . . .
H4 H 1.1955 0.1619 -0.0157 0.062 Uiso 1 1 calc R . . . .
C5 C 1.1824(5) 0.1613(3) 0.0821(3) 0.0340(12) Uani 1 1 d . . . . .
C6 C 1.2200(7) 0.1855(5) 0.1347(3) 0.063(2) Uani 1 1 d . . . . .
H6 H 1.1959 0.1737 0.1767 0.076 Uiso 1 1 calc R . . . .
C7 C 1.2927(7) 0.2270(6) 0.1264(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 1.3172 0.2432 0.1627 0.084 Uiso 1 1 calc R . . . .
C8 C 1.1058(5) 0.1127(3) 0.0937(3) 0.0392(13) Uani 1 1 d . . . . .
H8A H 1.1501 0.0600 0.0962 0.047 Uiso 1 1 calc R . . . .
H8B H 1.0668 0.1234 0.1357 0.047 Uiso 1 1 calc R . . . .
C9 C 1.0426(5) 0.0852(3) -0.0135(2) 0.0331(12) Uani 1 1 d . . . . .
C10 C 1.1358(5) 0.0341(3) -0.0406(3) 0.0414(14) Uani 1 1 d . . . . .
H10 H 1.2037 0.0198 -0.0211 0.050 Uiso 1 1 calc R . . . .
C11 C 1.1202(6) 0.0057(3) -0.0992(3) 0.0451(16) Uani 1 1 d . . . . .
H11 H 1.1803 -0.0283 -0.1194 0.054 Uiso 1 1 calc R . . . .
C12 C 1.0205(6) 0.0258(3) -0.1280(3) 0.0412(15) Uani 1 1 d . . . . .
H12 H 1.0150 0.0054 -0.1671 0.049 Uiso 1 1 calc R . . . .
C13 C 0.9276(5) 0.0759(3) -0.1000(3) 0.0371(13) Uani 1 1 d . . . . .
H13 H 0.8594 0.0889 -0.1190 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9414(5) 0.1056(3) -0.0422(2) 0.0283(11) Uani 1 1 d . . . . .
C15 C 0.9172(4) 0.1652(3) 0.0470(2) 0.0270(11) Uani 1 1 d . . . . .
C16 C 0.8638(4) 0.2118(3) 0.1038(2) 0.0316(12) Uani 1 1 d . . . . .
H16A H 0.8628 0.1780 0.1422 0.038 Uiso 1 1 calc R . . . .
H16B H 0.9086 0.2432 0.1130 0.038 Uiso 1 1 calc R . . . .
C17 C 0.9828(6) 0.6492(4) 0.0232(3) 0.0512(16) Uani 1 1 d . . . . .
C18 C 0.9017(5) 0.6112(3) 0.0241(3) 0.0397(14) Uani 1 1 d . . . . .
C19 C 0.8957(5) 0.5691(3) -0.0286(3) 0.0372(13) Uani 1 1 d . . . . .
H19 H 0.9456 0.5655 -0.0642 0.045 Uiso 1 1 calc R . . . .
C20 C 0.8154(5) 0.5327(3) -0.0279(3) 0.0340(12) Uani 1 1 d . . . . .
H20 H 0.8125 0.5042 -0.0626 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7403(5) 0.5386(3) 0.0239(3) 0.0302(11) Uani 1 1 d . . . . .
C22 C 0.7453(5) 0.5809(4) 0.0762(3) 0.0448(15) Uani 1 1 d . . . . .
H22 H 0.6939 0.5853 0.1110 0.054 Uiso 1 1 calc R . . . .
C23 C 0.8264(6) 0.6164(4) 0.0766(3) 0.0510(17) Uani 1 1 d . . . . .
H23 H 0.8301 0.6437 0.1120 0.061 Uiso 1 1 calc R . . . .
C24 C 0.6453(5) 0.5067(3) 0.0249(3) 0.0367(13) Uani 1 1 d . . . . .
H24A H 0.6282 0.4929 0.0700 0.044 Uiso 1 1 calc R . . . .
H24B H 0.5814 0.5464 0.0090 0.044 Uiso 1 1 calc R . . . .
C25 C 0.6217(4) 0.4444(3) -0.0763(3) 0.0325(12) Uani 1 1 d . . . . .
C26 C 0.5803(5) 0.5041(4) -0.1216(3) 0.0442(15) Uani 1 1 d . . . . .
H26 H 0.5780 0.5532 -0.1142 0.053 Uiso 1 1 calc R . . . .
C27 C 0.5428(6) 0.4871(4) -0.1780(3) 0.0504(17) Uani 1 1 d . . . . .
H27 H 0.5133 0.5258 -0.2093 0.060 Uiso 1 1 calc R . . . .
C28 C 0.5479(6) 0.4128(4) -0.1897(3) 0.0490(16) Uani 1 1 d . . . . .
H28 H 0.5226 0.4036 -0.2289 0.059 Uiso 1 1 calc R . . . .
C29 C 0.5895(5) 0.3526(4) -0.1446(3) 0.0387(13) Uani 1 1 d . . . . .
H29 H 0.5911 0.3036 -0.1519 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6287(4) 0.3696(3) -0.0875(2) 0.0290(11) Uani 1 1 d . . . . .
C31 C 0.6910(4) 0.3669(3) 0.0086(2) 0.0282(11) Uani 1 1 d . . . . .
C32 C 0.7433(5) 0.3397(3) 0.0734(3) 0.0351(13) Uani 1 1 d . . . . .
H32A H 0.8168 0.3451 0.0711 0.042 Uiso 1 1 calc R . . . .
H32B H 0.7005 0.3715 0.1070 0.042 Uiso 1 1 calc R . . . .
C33 C 0.1715(6) 0.4081(4) 0.3148(3) 0.0488(16) Uani 1 1 d . . . . .
C34 C 0.2762(5) 0.3530(3) 0.3019(2) 0.0376(13) Uani 1 1 d . . . . .
C35 C 0.2796(5) 0.2783(4) 0.3005(3) 0.0395(13) Uani 1 1 d . . . . .
H35 H 0.2148 0.2653 0.3068 0.047 Uiso 1 1 calc R . . . .
C36 C 0.3777(5) 0.2233(3) 0.2900(3) 0.0380(13) Uani 1 1 d . . . . .
H36 H 0.3791 0.1732 0.2888 0.046 Uiso 1 1 calc R . . . .
C37 C 0.4765(5) 0.2424(3) 0.2810(2) 0.0331(12) Uani 1 1 d . . . . .
C38 C 0.4719(6) 0.3175(4) 0.2830(3) 0.0438(15) Uani 1 1 d . . . . .
H38 H 0.5365 0.3309 0.2771 0.053 Uiso 1 1 calc R . . . .
C39 C 0.3729(6) 0.3724(4) 0.2935(3) 0.0452(15) Uani 1 1 d . . . . .
H39 H 0.3709 0.4226 0.2950 0.054 Uiso 1 1 calc R . . . .
C40 C 0.5833(5) 0.1816(4) 0.2691(2) 0.0357(13) Uani 1 1 d . . . . .
H40A H 0.6440 0.2006 0.2770 0.043 Uiso 1 1 calc R . . . .
H40B H 0.5870 0.1388 0.3000 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5608(5) 0.0985(3) 0.1814(3) 0.0331(12) Uani 1 1 d . . . . .
C42 C 0.5102(5) 0.0488(4) 0.2147(3) 0.0430(14) Uani 1 1 d . . . . .
H42 H 0.4941 0.0496 0.2596 0.052 Uiso 1 1 calc R . . . .
C43 C 0.4857(6) -0.0014(4) 0.1771(4) 0.0581(19) Uani 1 1 d . . . . .
H43 H 0.4526 -0.0359 0.1972 0.070 Uiso 1 1 calc R . . . .
C44 C 0.5091(6) -0.0020(4) 0.1102(4) 0.0553(18) Uani 1 1 d . . . . .
H44 H 0.4907 -0.0369 0.0868 0.066 Uiso 1 1 calc R . . . .
C45 C 0.5585(5) 0.0471(3) 0.0770(3) 0.0409(14) Uani 1 1 d . . . . .
H45 H 0.5744 0.0459 0.0322 0.049 Uiso 1 1 calc R . . . .
C46 C 0.5832(4) 0.0983(3) 0.1140(3) 0.0298(11) Uani 1 1 d . . . . .
C47 C 0.6367(4) 0.1880(3) 0.1486(2) 0.0254(11) Uani 1 1 d . . . . .
C48 C 0.6763(5) 0.2553(3) 0.1494(2) 0.0290(11) Uani 1 1 d . . . . .
H48A H 0.6134 0.3007 0.1490 0.035 Uiso 1 1 calc R . . . .
H48B H 0.7144 0.2523 0.1895 0.035 Uiso 1 1 calc R . . . .
Cd3 Cd 0.05473(3) 0.06811(2) 0.30971(2) 0.02684(12) Uani 0.8707(8) 1 d . . P A
1
Cl5 Cl -0.1338(3) 0.11236(15) 0.26656(12) 0.0359(5) Uani 0.8707(8) 1 d . . P A
1
Cl6 Cl 0.06019(12) -0.00993(8) 0.41364(6) 0.0323(3) Uani 0.8707(8) 1 d . . P A
1
Cl7 Cl 0.19772(14) 0.00026(10) 0.23447(8) 0.0413(4) Uani 0.8707(8) 1 d . . P A
1
Cl9 Cl 0.07319(15) 0.19140(9) 0.33625(9) 0.0455(4) Uani 0.8707(8) 1 d . . P A 1
O1 O 0.7215(8) 0.3637(6) 0.2471(4) 0.124(3) Uiso 1 1 d . . . . .
N21 N 0.9039(7) 0.3673(5) 0.2141(4) 0.088(2) Uiso 1 1 d . . . . .
C97 C 0.8382(11) 0.4486(7) 0.2129(6) 0.112(4) Uiso 1 1 d . . . . .
H97A H 0.8727 0.4751 0.2387 0.169 Uiso 1 1 calc GR . . . .
H97B H 0.7650 0.4533 0.2307 0.169 Uiso 1 1 calc GR . . . .
H97C H 0.8342 0.4698 0.1686 0.169 Uiso 1 1 calc GR . . . .
C98 C 1.0133(16) 0.3407(12) 0.1951(9) 0.179(7) Uiso 1 1 d . . . . .
H98A H 1.0200 0.3232 0.1518 0.268 Uiso 0.8707(8) 1 calc GR . P A 1
H98B H 1.0502 0.2997 0.2250 0.268 Uiso 0.8707(8) 1 calc GR . P A 1
H98C H 1.0463 0.3806 0.1952 0.268 Uiso 0.8707(8) 1 calc GR . P A 1
C99 C 0.8384(12) 0.3217(8) 0.2419(7) 0.120(4) Uiso 1 1 d . . . . .
O2 O 0.0272(4) 0.1466(3) 0.4876(2) 0.0502(12) Uani 0.8707(8) 1 d . . P A 1
Cd3A Cd 0.0239(2) 0.13221(16) 0.30611(12) 0.02684(12) Uani 0.1293(8) 1 d . . P
A 2
Cl6A Cl 0.0388(8) 0.1372(5) 0.4265(4) 0.0323(3) Uani 0.1293(8) 1 d . . P A 2
Cl9A Cl -0.0134(10) 0.2623(6) 0.2579(6) 0.0455(4) Uani 0.1293(8) 1 d . . P A 2
Cl7A Cl 0.1811(10) 0.0325(7) 0.2628(6) 0.0413(4) Uani 0.1293(8) 1 d . . P A 2
Cl5A Cl -0.131(2) 0.0971(14) 0.2797(12) 0.0359(5) Uani 0.1293(8) 1 d . . P A 2


_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 Cl4 2.4116(13) . ?
Cd1 N13 2.227(4) . ?
Cd1 N16 2.244(4) . ?
Cd1 N19 2.244(4) . ?
Cd1 N20 2.658(4) . ?
N11 C49 1.144(8) . ?
N12 C56 1.464(7) . ?
N12 C57 1.396(7) . ?
N12 C63 1.354(6) . ?
N13 C62 1.418(7) . ?
N13 C63 1.312(6) . ?
N14 C65 1.136(9) . ?
N15 C72 1.462(8) . ?
N15 C73 1.394(8) . ?
N15 C79 1.358(7) . ?
N16 C78 1.396(7) . ?
N16 C79 1.327(7) . ?
N17 C81 1.140(9) . ?
N18 C88 1.458(7) . ?
N18 C89 1.399(7) . ?
N18 C95 1.360(6) . ?
N19 C94 1.404(6) . ?
N19 C95 1.310(6) . ?
N20 C64 1.477(6) . ?
N20 C80 1.484(6) . ?
N20 C96 1.464(6) . ?
C49 C50 1.443(8) . ?
C50 C51 1.381(8) . ?
C50 C55 1.367(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.376(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(8) . ?
C53 C54 1.376(8) . ?
C53 C56 1.515(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.395(8) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.407(8) . ?
C57 C62 1.385(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.396(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.381(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.392(8) . ?
C63 C64 1.517(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.437(10) . ?
C66 C67 1.387(9) . ?
C66 C71 1.407(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.379(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.397(8) . ?
C69 C70 1.380(9) . ?
C69 C72 1.516(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.379(10) . ?
C71 H71 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.387(9) . ?
C73 C78 1.397(9) . ?
C74 H74 0.9300 . ?
C74 C75 1.382(12) . ?
C75 H75 0.9300 . ?
C75 C76 1.388(12) . ?
C76 H76 0.9300 . ?
C76 C77 1.380(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.373(9) . ?
C79 C80 1.482(8) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.439(8) . ?
C82 C83 1.386(8) . ?
C82 C87 1.379(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.392(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.370(8) . ?
C85 C86 1.385(7) . ?
C85 C88 1.518(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.378(9) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.394(7) . ?
C89 C94 1.391(7) . ?
C90 H90 0.9300 . ?
C90 C91 1.392(9) . ?
C91 H91 0.9300 . ?
C91 C92 1.396(9) . ?
C92 H92 0.9300 . ?
C92 C93 1.377(8) . ?
C93 H93 0.9300 . ?
C93 C94 1.398(8) . ?
C95 C96 1.503(7) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
Cd2 Cl8 2.4028(13) . ?
Cd2 N3 2.237(4) . ?
Cd2 N6 2.231(4) . ?
Cd2 N9 2.262(4) . ?
Cd2 N10 2.624(4) . ?
N1 C1 1.143(8) . ?
N2 C8 1.464(7) . ?
N2 C9 1.390(7) . ?
N2 C15 1.350(7) . ?
N3 C14 1.393(7) . ?
N3 C15 1.308(7) . ?
N4 C17 1.148(9) . ?
N5 C24 1.470(7) . ?
N5 C25 1.400(7) . ?
N5 C31 1.357(7) . ?
N6 C30 1.395(7) . ?
N6 C31 1.316(7) . ?
N7 C33 1.151(9) . ?
N8 C40 1.466(7) . ?
N8 C41 1.394(7) . ?
N8 C47 1.357(6) . ?
N9 C46 1.394(7) . ?
N9 C47 1.318(7) . ?
N10 C16 1.463(7) . ?
N10 C32 1.478(7) . ?
N10 C48 1.472(7) . ?
C1 C2 1.442(9) . ?
C2 C3 1.372(9) . ?
C2 C7 1.365(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(9) . ?
C5 C6 1.369(9) . ?
C5 C8 1.520(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(11) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.389(9) . ?
C9 C14 1.384(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(8) . ?
C15 C16 1.508(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.420(9) . ?
C18 C19 1.404(9) . ?
C18 C23 1.385(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(8) . ?
C21 C22 1.394(8) . ?
C21 C24 1.503(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(9) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.384(8) . ?
C25 C30 1.404(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.404(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(8) . ?
C31 C32 1.506(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.437(9) . ?
C34 C35 1.381(9) . ?
C34 C39 1.384(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.407(8) . ?
C37 C38 1.386(9) . ?
C37 C40 1.500(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(10) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.397(8) . ?
C41 C46 1.395(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(8) . ?
C47 C48 1.489(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
Cd3 Cl5 2.485(3) . ?
Cd3 Cl6 2.4748(13) . ?
Cd3 Cl7 2.4164(17) . ?
Cd3 Cl9 2.4845(16) . ?
O1 C99 1.457(16) . ?
N21 C97 1.486(15) . ?
N21 C98 1.37(2) . ?
N21 C99 1.431(16) . ?
N21 Cl9A 2.078(15) 1_655 ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C98 Cl9A 1.96(2) 1_655 ?
C99 Cl9A 1.906(19) 1_655 ?
Cd3A Cl6A 2.499(9) . ?
Cd3A Cl9A 2.459(11) . ?
Cd3A Cl7A 2.451(13) . ?
Cd3A Cl5A 2.37(3) . ?
Cl9A N21 2.078(15) 1_455 ?
Cl9A C98 1.96(2) 1_455 ?
Cl9A C99 1.906(19) 1_455 ?

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
Cl4 Cd1 N20 176.21(10) . . ?
N13 Cd1 Cl4 113.53(11) . . ?
N13 Cd1 N16 121.36(15) . . ?
N13 Cd1 N19 98.00(14) . . ?
N13 Cd1 N20 70.15(13) . . ?
N16 Cd1 Cl4 107.06(12) . . ?
N16 Cd1 N20 69.62(14) . . ?
N19 Cd1 Cl4 110.10(11) . . ?
N19 Cd1 N16 105.86(14) . . ?
N19 Cd1 N20 69.68(13) . . ?
C57 N12 C56 125.4(4) . . ?
C63 N12 C56 127.5(4) . . ?
C63 N12 C57 107.0(4) . . ?
C62 N13 Cd1 130.9(3) . . ?
C63 N13 Cd1 122.9(3) . . ?
C63 N13 C62 105.4(4) . . ?
C73 N15 C72 125.8(5) . . ?
C79 N15 C72 126.8(5) . . ?
C79 N15 C73 107.3(5) . . ?
C78 N16 Cd1 130.4(4) . . ?
C79 N16 Cd1 120.9(3) . . ?
C79 N16 C78 107.1(4) . . ?
C89 N18 C88 124.2(4) . . ?
C95 N18 C88 129.1(4) . . ?
C95 N18 C89 106.5(4) . . ?
C94 N19 Cd1 132.3(3) . . ?
C95 N19 Cd1 121.4(3) . . ?
C95 N19 C94 106.3(4) . . ?
C64 N20 Cd1 109.6(3) . . ?
C64 N20 C80 113.2(4) . . ?
C80 N20 Cd1 105.6(3) . . ?
C96 N20 Cd1 105.8(3) . . ?
C96 N20 C64 112.3(4) . . ?
C96 N20 C80 109.9(4) . . ?
N11 C49 C50 178.0(7) . . ?
C51 C50 C49 119.0(5) . . ?
C55 C50 C49 120.6(5) . . ?
C55 C50 C51 120.4(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C56 122.1(5) . . ?
C54 C53 C52 118.7(5) . . ?
C54 C53 C56 119.2(5) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 119.6(5) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
N12 C56 C53 113.3(4) . . ?
N12 C56 H56A 108.9 . . ?
N12 C56 H56B 108.9 . . ?
C53 C56 H56A 108.9 . . ?
C53 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N12 C57 C58 132.1(5) . . ?
C62 C57 N12 105.9(4) . . ?
C62 C57 C58 121.9(5) . . ?
C57 C58 H58 122.0 . . ?
C59 C58 C57 116.1(5) . . ?
C59 C58 H58 122.0 . . ?
C58 C59 H59 118.9 . . ?
C58 C59 C60 122.3(5) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.5(5) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 121.5 . . ?
C60 C61 C62 117.0(5) . . ?
C62 C61 H61 121.5 . . ?
C57 C62 N13 108.7(4) . . ?
C57 C62 C61 121.2(5) . . ?
C61 C62 N13 130.1(5) . . ?
N12 C63 C64 122.1(4) . . ?
N13 C63 N12 113.0(4) . . ?
N13 C63 C64 124.8(4) . . ?
N20 C64 C63 111.7(4) . . ?
N20 C64 H64A 109.3 . . ?
N20 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
N14 C65 C66 176.7(8) . . ?
C67 C66 C65 121.7(6) . . ?
C67 C66 C71 120.0(6) . . ?
C71 C66 C65 118.2(6) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.9(6) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.6(6) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C72 120.6(6) . . ?
C70 C69 C68 119.1(6) . . ?
C70 C69 C72 120.2(5) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.3(6) . . ?
C71 C70 H70 119.3 . . ?
C66 C71 H71 120.5 . . ?
C70 C71 C66 119.1(6) . . ?
C70 C71 H71 120.5 . . ?
N15 C72 C69 113.4(5) . . ?
N15 C72 H72A 108.9 . . ?
N15 C72 H72B 108.9 . . ?
C69 C72 H72A 108.9 . . ?
C69 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
N15 C73 C78 106.4(5) . . ?
C74 C73 N15 131.6(6) . . ?
C74 C73 C78 122.1(6) . . ?
C73 C74 H74 122.2 . . ?
C75 C74 C73 115.6(7) . . ?
C75 C74 H74 122.2 . . ?
C74 C75 H75 118.9 . . ?
C74 C75 C76 122.3(6) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 121.9(7) . . ?
C77 C76 H76 119.0 . . ?
C76 C77 H77 121.8 . . ?
C78 C77 C76 116.5(7) . . ?
C78 C77 H77 121.8 . . ?
N16 C78 C73 107.9(5) . . ?
C77 C78 N16 130.4(5) . . ?
C77 C78 C73 121.7(5) . . ?
N15 C79 C80 125.9(5) . . ?
N16 C79 N15 111.4(5) . . ?
N16 C79 C80 122.6(4) . . ?
N20 C80 H80A 109.8 . . ?
N20 C80 H80B 109.8 . . ?
C79 C80 N20 109.3(4) . . ?
C79 C80 H80A 109.8 . . ?
C79 C80 H80B 109.8 . . ?
H80A C80 H80B 108.3 . . ?
N17 C81 C82 178.4(9) . . ?
C83 C82 C81 119.1(6) . . ?
C87 C82 C81 121.0(6) . . ?
C87 C82 C83 119.9(5) . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.2(6) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 H84 119.4 . . ?
C85 C84 C83 121.3(5) . . ?
C85 C84 H84 119.4 . . ?
C84 C85 C86 118.6(5) . . ?
C84 C85 C88 121.6(5) . . ?
C86 C85 C88 119.7(5) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(5) . . ?
C87 C86 H86 119.4 . . ?
C82 C87 H87 120.1 . . ?
C86 C87 C82 119.8(5) . . ?
C86 C87 H87 120.1 . . ?
N18 C88 C85 112.8(4) . . ?
N18 C88 H88A 109.0 . . ?
N18 C88 H88B 109.0 . . ?
C85 C88 H88A 109.0 . . ?
C85 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C90 C89 N18 131.6(5) . . ?
C94 C89 N18 106.1(4) . . ?
C94 C89 C90 122.2(5) . . ?
C89 C90 H90 122.4 . . ?
C91 C90 C89 115.2(5) . . ?
C91 C90 H90 122.4 . . ?
C90 C91 H91 118.7 . . ?
C90 C91 C92 122.7(5) . . ?
C92 C91 H91 118.7 . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.7(6) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 H93 121.9 . . ?
C92 C93 C94 116.2(5) . . ?
C94 C93 H93 121.9 . . ?
C89 C94 N19 108.3(4) . . ?
C89 C94 C93 121.9(5) . . ?
C93 C94 N19 129.7(5) . . ?
N18 C95 C96 124.2(4) . . ?
N19 C95 N18 112.6(4) . . ?
N19 C95 C96 123.0(4) . . ?
N20 C96 C95 110.8(4) . . ?
N20 C96 H96A 109.5 . . ?
N20 C96 H96B 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
Cl8 Cd2 N10 174.30(11) . . ?
N3 Cd2 Cl8 113.18(12) . . ?
N3 Cd2 N9 101.46(15) . . ?
N3 Cd2 N10 71.89(15) . . ?
N6 Cd2 Cl8 109.53(11) . . ?
N6 Cd2 N3 97.23(16) . . ?
N6 Cd2 N9 129.19(15) . . ?
N6 Cd2 N10 71.58(14) . . ?
N9 Cd2 Cl8 105.55(11) . . ?
N9 Cd2 N10 70.28(14) . . ?
C9 N2 C8 124.8(5) . . ?
C15 N2 C8 127.1(5) . . ?
C15 N2 C9 107.6(4) . . ?
C14 N3 Cd2 133.0(3) . . ?
C15 N3 Cd2 119.4(3) . . ?
C15 N3 C14 106.9(4) . . ?
C25 N5 C24 124.0(5) . . ?
C31 N5 C24 127.3(4) . . ?
C31 N5 C25 106.9(4) . . ?
C30 N6 Cd2 132.1(3) . . ?
C31 N6 Cd2 120.7(3) . . ?
C31 N6 C30 105.8(4) . . ?
C41 N8 C40 125.9(4) . . ?
C47 N8 C40 126.7(5) . . ?
C47 N8 C41 107.2(4) . . ?
C46 N9 Cd2 134.3(3) . . ?
C47 N9 Cd2 119.0(3) . . ?
C47 N9 C46 106.4(4) . . ?
C16 N10 Cd2 106.1(3) . . ?
C16 N10 C32 113.7(4) . . ?
C16 N10 C48 111.7(4) . . ?
C32 N10 Cd2 108.7(3) . . ?
C48 N10 Cd2 105.2(3) . . ?
C48 N10 C32 110.9(4) . . ?
N1 C1 C2 177.2(7) . . ?
C3 C2 C1 120.8(6) . . ?
C7 C2 C1 119.2(6) . . ?
C7 C2 C3 120.0(6) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 121.9(5) . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 C8 119.3(5) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(6) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 120.0(7) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C5 114.7(4) . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C5 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 N2 132.3(5) . . ?
C14 C9 N2 105.6(5) . . ?
C14 C9 C10 122.1(5) . . ?
C9 C10 H10 122.4 . . ?
C9 C10 C11 115.3(6) . . ?
C11 C10 H10 122.4 . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.0(6) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.8(6) . . ?
C14 C13 H13 121.6 . . ?
C9 C14 N3 108.4(4) . . ?
C9 C14 C13 121.6(5) . . ?
C13 C14 N3 130.0(5) . . ?
N2 C15 C16 123.7(4) . . ?
N3 C15 N2 111.5(5) . . ?
N3 C15 C16 124.6(5) . . ?
N10 C16 C15 114.0(4) . . ?
N10 C16 H16A 108.8 . . ?
N10 C16 H16B 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17 C18 179.5(8) . . ?
C19 C18 C17 120.4(6) . . ?
C23 C18 C17 120.2(6) . . ?
C23 C18 C19 119.4(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 C24 122.8(5) . . ?
C22 C21 C24 117.3(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.8(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N5 C24 C21 116.3(5) . . ?
N5 C24 H24A 108.2 . . ?
N5 C24 H24B 108.2 . . ?
C21 C24 H24A 108.2 . . ?
C21 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
N5 C25 C30 105.2(4) . . ?
C26 C25 N5 132.4(5) . . ?
C26 C25 C30 122.4(5) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.5(6) . . ?
C27 C26 H26 121.7 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.3(6) . . ?
C30 C29 H29 121.8 . . ?
N6 C30 C25 109.2(4) . . ?
N6 C30 C29 129.8(5) . . ?
C29 C30 C25 120.9(5) . . ?
N5 C31 C32 122.5(5) . . ?
N6 C31 N5 113.0(4) . . ?
N6 C31 C32 124.4(5) . . ?
N10 C32 C31 113.2(4) . . ?
N10 C32 H32A 108.9 . . ?
N10 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
N7 C33 C34 177.9(8) . . ?
C35 C34 C33 118.2(6) . . ?
C35 C34 C39 119.9(6) . . ?
C39 C34 C33 121.9(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C40 119.6(5) . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 C40 121.7(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0(6) . . ?
C38 C39 H39 120.0 . . ?
N8 C40 C37 112.9(4) . . ?
N8 C40 H40A 109.0 . . ?
N8 C40 H40B 109.0 . . ?
C37 C40 H40A 109.0 . . ?
C37 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N8 C41 C42 132.2(5) . . ?
N8 C41 C46 105.7(4) . . ?
C46 C41 C42 122.1(5) . . ?
C41 C42 H42 122.1 . . ?
C43 C42 C41 115.9(6) . . ?
C43 C42 H42 122.1 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(6) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.4(6) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 H45 121.7 . . ?
C44 C45 C46 116.5(6) . . ?
C46 C45 H45 121.7 . . ?
N9 C46 C41 108.7(4) . . ?
C45 C46 N9 130.2(5) . . ?
C45 C46 C41 121.1(5) . . ?
N8 C47 C48 124.0(4) . . ?
N9 C47 N8 112.1(4) . . ?
N9 C47 C48 123.8(4) . . ?
N10 C48 C47 111.6(4) . . ?
N10 C48 H48A 109.3 . . ?
N10 C48 H48B 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
Cl6 Cd3 Cl5 111.40(6) . . ?
Cl6 Cd3 Cl9 107.59(6) . . ?
Cl7 Cd3 Cl5 115.06(9) . . ?
Cl7 Cd3 Cl6 109.17(5) . . ?
Cl7 Cd3 Cl9 113.70(6) . . ?
Cl9 Cd3 Cl5 99.44(8) . . ?
C97 N21 Cl9A 155.4(8) . 1_655 ?
C98 N21 C97 124.7(12) . . ?
C98 N21 C99 125.1(13) . . ?
C98 N21 Cl9A 65.8(10) . 1_655 ?
C99 N21 C97 110.0(10) . . ?
C99 N21 Cl9A 62.6(7) . 1_655 ?
N21 C97 H97A 109.5 . . ?
N21 C97 H97B 109.5 . . ?
N21 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N21 C98 H98A 109.5 . . ?
N21 C98 H98B 109.5 . . ?
N21 C98 H98C 109.5 . . ?
N21 C98 Cl9A 74.7(10) . 1_655 ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O1 C99 Cl9A 165.8(11) . 1_655 ?
N21 C99 O1 112.5(11) . . ?
N21 C99 Cl9A 75.5(8) . 1_655 ?
Cl9A Cd3A Cl6A 107.0(4) . . ?
Cl7A Cd3A Cl6A 110.1(4) . . ?
Cl7A Cd3A Cl9A 119.2(4) . . ?
Cl5A Cd3A Cl6A 113.0(6) . . ?
Cl5A Cd3A Cl9A 103.9(6) . . ?
Cl5A Cd3A Cl7A 103.7(8) . . ?
N21 Cl9A Cd3A 160.8(6) 1_455 . ?
C98 Cl9A N21 39.5(6) 1_455 1_455 ?
C98 Cl9A Cd3A 154.1(9) 1_455 . ?
C99 Cl9A N21 41.8(5) 1_455 1_455 ?
C99 Cl9A C98 79.9(8) 1_455 1_455 ?
C99 Cl9A Cd3A 119.5(7) 1_455 . ?

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
Cd1 N13 C62 C57 -169.8(3) . . . . ?
Cd1 N13 C62 C61 8.9(7) . . . . ?
Cd1 N13 C63 N12 171.6(3) . . . . ?
Cd1 N13 C63 C64 -5.1(6) . . . . ?
Cd1 N16 C78 C73 166.6(3) . . . . ?
Cd1 N16 C78 C77 -14.0(8) . . . . ?
Cd1 N16 C79 N15 -167.8(3) . . . . ?
Cd1 N16 C79 C80 15.8(6) . . . . ?
Cd1 N19 C94 C89 177.8(3) . . . . ?
Cd1 N19 C94 C93 -4.6(8) . . . . ?
Cd1 N19 C95 N18 -177.6(3) . . . . ?
Cd1 N19 C95 C96 7.0(6) . . . . ?
Cd1 N20 C64 C63 8.2(4) . . . . ?
Cd1 N20 C80 C79 34.9(4) . . . . ?
Cd1 N20 C96 C95 31.6(4) . . . . ?
N12 C57 C58 C59 -179.8(5) . . . . ?
N12 C57 C62 N13 -0.4(5) . . . . ?
N12 C57 C62 C61 -179.3(4) . . . . ?
N12 C63 C64 N20 -179.9(4) . . . . ?
N13 C63 C64 N20 -3.5(6) . . . . ?
N15 C73 C74 C75 179.3(6) . . . . ?
N15 C73 C78 N16 -1.1(6) . . . . ?
N15 C73 C78 C77 179.5(5) . . . . ?
N15 C79 C80 N20 146.6(5) . . . . ?
N16 C79 C80 N20 -37.6(6) . . . . ?
N18 C89 C90 C91 177.1(5) . . . . ?
N18 C89 C94 N19 0.5(5) . . . . ?
N18 C89 C94 C93 -177.3(4) . . . . ?
N18 C95 C96 N20 155.4(4) . . . . ?
N19 C95 C96 N20 -29.7(6) . . . . ?
C49 C50 C51 C52 176.8(6) . . . . ?
C49 C50 C55 C54 -176.2(6) . . . . ?
C50 C51 C52 C53 -1.1(9) . . . . ?
C51 C50 C55 C54 1.5(9) . . . . ?
C51 C52 C53 C54 2.5(9) . . . . ?
C51 C52 C53 C56 -178.5(6) . . . . ?
C52 C53 C54 C55 -1.8(9) . . . . ?
C52 C53 C56 N12 28.6(7) . . . . ?
C53 C54 C55 C50 -0.1(9) . . . . ?
C54 C53 C56 N12 -152.4(5) . . . . ?
C55 C50 C51 C52 -0.9(9) . . . . ?
C56 N12 C57 C58 -3.4(8) . . . . ?
C56 N12 C57 C62 176.9(4) . . . . ?
C56 N12 C63 N13 -177.1(4) . . . . ?
C56 N12 C63 C64 -0.3(7) . . . . ?
C56 C53 C54 C55 179.1(5) . . . . ?
C57 N12 C56 C53 57.8(7) . . . . ?
C57 N12 C63 N13 -1.4(5) . . . . ?
C57 N12 C63 C64 175.4(4) . . . . ?
C57 C58 C59 C60 0.0(8) . . . . ?
C58 C57 C62 N13 179.9(4) . . . . ?
C58 C57 C62 C61 1.0(7) . . . . ?
C58 C59 C60 C61 -0.8(8) . . . . ?
C59 C60 C61 C62 1.6(8) . . . . ?
C60 C61 C62 N13 179.7(5) . . . . ?
C60 C61 C62 C57 -1.7(7) . . . . ?
C62 N13 C63 N12 1.1(5) . . . . ?
C62 N13 C63 C64 -175.6(4) . . . . ?
C62 C57 C58 C59 -0.1(7) . . . . ?
C63 N12 C56 C53 -127.2(5) . . . . ?
C63 N12 C57 C58 -179.3(5) . . . . ?
C63 N12 C57 C62 1.0(5) . . . . ?
C63 N13 C62 C57 -0.4(5) . . . . ?
C63 N13 C62 C61 178.4(5) . . . . ?
C64 N20 C80 C79 154.8(4) . . . . ?
C64 N20 C96 C95 -87.9(5) . . . . ?
C65 C66 C67 C68 176.4(6) . . . . ?
C65 C66 C71 C70 -175.5(6) . . . . ?
C66 C67 C68 C69 -1.0(9) . . . . ?
C67 C66 C71 C70 0.6(9) . . . . ?
C67 C68 C69 C70 0.6(9) . . . . ?
C67 C68 C69 C72 -176.2(5) . . . . ?
C68 C69 C70 C71 0.4(9) . . . . ?
C68 C69 C72 N15 -64.4(7) . . . . ?
C69 C70 C71 C66 -1.0(9) . . . . ?
C70 C69 C72 N15 118.8(6) . . . . ?
C71 C66 C67 C68 0.4(9) . . . . ?
C72 N15 C73 C74 5.4(9) . . . . ?
C72 N15 C73 C78 -175.2(5) . . . . ?
C72 N15 C79 N16 175.7(5) . . . . ?
C72 N15 C79 C80 -8.1(8) . . . . ?
C72 C69 C70 C71 177.3(5) . . . . ?
C73 N15 C72 C69 94.1(6) . . . . ?
C73 N15 C79 N16 -0.1(6) . . . . ?
C73 N15 C79 C80 176.1(5) . . . . ?
C73 C74 C75 C76 1.5(11) . . . . ?
C74 C73 C78 N16 178.5(5) . . . . ?
C74 C73 C78 C77 -1.0(8) . . . . ?
C74 C75 C76 C77 -1.8(12) . . . . ?
C75 C76 C77 C78 0.6(10) . . . . ?
C76 C77 C78 N16 -178.6(6) . . . . ?
C76 C77 C78 C73 0.7(9) . . . . ?
C78 N16 C79 N15 -0.6(5) . . . . ?
C78 N16 C79 C80 -176.9(4) . . . . ?
C78 C73 C74 C75 -0.1(9) . . . . ?
C79 N15 C72 C69 -81.0(7) . . . . ?
C79 N15 C73 C74 -178.7(6) . . . . ?
C79 N15 C73 C78 0.7(5) . . . . ?
C79 N16 C78 C73 1.0(5) . . . . ?
C79 N16 C78 C77 -179.6(6) . . . . ?
C80 N20 C64 C63 -109.3(4) . . . . ?
C80 N20 C96 C95 145.1(4) . . . . ?
C81 C82 C83 C84 179.0(6) . . . . ?
C81 C82 C87 C86 -179.3(6) . . . . ?
C82 C83 C84 C85 1.4(10) . . . . ?
C83 C82 C87 C86 1.5(10) . . . . ?
C83 C84 C85 C86 -0.5(9) . . . . ?
C83 C84 C85 C88 -177.1(6) . . . . ?
C84 C85 C86 C87 0.1(9) . . . . ?
C84 C85 C88 N18 -58.9(7) . . . . ?
C85 C86 C87 C82 -0.7(10) . . . . ?
C86 C85 C88 N18 124.5(5) . . . . ?
C87 C82 C83 C84 -1.9(10) . . . . ?
C88 N18 C89 C90 -2.7(8) . . . . ?
C88 N18 C89 C94 176.4(4) . . . . ?
C88 N18 C95 N19 -177.0(4) . . . . ?
C88 N18 C95 C96 -1.6(8) . . . . ?
C88 C85 C86 C87 176.8(6) . . . . ?
C89 N18 C88 C85 -72.6(6) . . . . ?
C89 N18 C95 N19 -1.3(5) . . . . ?
C89 N18 C95 C96 174.1(4) . . . . ?
C89 C90 C91 C92 -0.2(9) . . . . ?
C90 C89 C94 N19 179.7(4) . . . . ?
C90 C89 C94 C93 1.9(8) . . . . ?
C90 C91 C92 C93 2.6(10) . . . . ?
C91 C92 C93 C94 -2.6(8) . . . . ?
C92 C93 C94 N19 -176.9(5) . . . . ?
C92 C93 C94 C89 0.5(8) . . . . ?
C94 N19 C95 N18 1.6(5) . . . . ?
C94 N19 C95 C96 -173.8(4) . . . . ?
C94 C89 C90 C91 -1.9(8) . . . . ?
C95 N18 C88 C85 102.4(6) . . . . ?
C95 N18 C89 C90 -178.7(5) . . . . ?
C95 N18 C89 C94 0.4(5) . . . . ?
C95 N19 C94 C89 -1.2(5) . . . . ?
C95 N19 C94 C93 176.4(5) . . . . ?
C96 N20 C64 C63 125.5(4) . . . . ?
C96 N20 C80 C79 -78.8(5) . . . . ?
Cd2 N3 C14 C9 -169.7(3) . . . . ?
Cd2 N3 C14 C13 8.6(8) . . . . ?
Cd2 N3 C15 N2 171.1(3) . . . . ?
Cd2 N3 C15 C16 -4.7(6) . . . . ?
Cd2 N6 C30 C25 166.1(4) . . . . ?
Cd2 N6 C30 C29 -10.7(9) . . . . ?
Cd2 N6 C31 N5 -167.5(3) . . . . ?
Cd2 N6 C31 C32 15.1(7) . . . . ?
Cd2 N9 C46 C41 -173.6(4) . . . . ?
Cd2 N9 C46 C45 6.6(9) . . . . ?
Cd2 N9 C47 N8 175.3(3) . . . . ?
Cd2 N9 C47 C48 -1.4(7) . . . . ?
Cd2 N10 C16 C15 19.8(5) . . . . ?
Cd2 N10 C32 C31 4.1(6) . . . . ?
Cd2 N10 C48 C47 32.5(5) . . . . ?
N2 C9 C10 C11 178.8(5) . . . . ?
N2 C9 C14 N3 -0.1(5) . . . . ?
N2 C9 C14 C13 -178.5(4) . . . . ?
N2 C15 C16 N10 171.6(4) . . . . ?
N3 C15 C16 N10 -13.2(7) . . . . ?
N5 C25 C26 C27 -176.8(6) . . . . ?
N5 C25 C30 N6 -0.7(6) . . . . ?
N5 C25 C30 C29 176.4(5) . . . . ?
N5 C31 C32 N10 170.3(5) . . . . ?
N6 C31 C32 N10 -12.5(8) . . . . ?
N8 C41 C42 C43 179.6(6) . . . . ?
N8 C41 C46 N9 -0.1(6) . . . . ?
N8 C41 C46 C45 179.6(5) . . . . ?
N8 C47 C48 N10 158.7(5) . . . . ?
N9 C47 C48 N10 -25.0(7) . . . . ?
C1 C2 C3 C4 -178.3(6) . . . . ?
C1 C2 C7 C6 179.5(8) . . . . ?
C2 C3 C4 C5 -2.3(11) . . . . ?
C3 C2 C7 C6 -2.1(13) . . . . ?
C3 C4 C5 C6 0.0(11) . . . . ?
C3 C4 C5 C8 -176.0(6) . . . . ?
C4 C5 C6 C7 1.2(12) . . . . ?
C4 C5 C8 N2 -36.5(9) . . . . ?
C5 C6 C7 C2 -0.2(15) . . . . ?
C6 C5 C8 N2 147.4(6) . . . . ?
C7 C2 C3 C4 3.3(11) . . . . ?
C8 N2 C9 C10 -5.8(9) . . . . ?
C8 N2 C9 C14 172.3(5) . . . . ?
C8 N2 C15 N3 -171.8(5) . . . . ?
C8 N2 C15 C16 4.0(8) . . . . ?
C8 C5 C6 C7 177.4(8) . . . . ?
C9 N2 C8 C5 88.0(7) . . . . ?
C9 N2 C15 N3 0.6(6) . . . . ?
C9 N2 C15 C16 176.4(5) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C10 C9 C14 N3 178.3(5) . . . . ?
C10 C9 C14 C13 -0.1(8) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 N3 -179.0(5) . . . . ?
C12 C13 C14 C9 -0.9(7) . . . . ?
C14 N3 C15 N2 -0.7(6) . . . . ?
C14 N3 C15 C16 -176.4(5) . . . . ?
C14 C9 C10 C11 0.9(8) . . . . ?
C15 N2 C8 C5 -100.8(6) . . . . ?
C15 N2 C9 C10 -178.5(6) . . . . ?
C15 N2 C9 C14 -0.3(5) . . . . ?
C15 N3 C14 C9 0.5(5) . . . . ?
C15 N3 C14 C13 178.7(5) . . . . ?
C16 N10 C32 C31 122.0(5) . . . . ?
C16 N10 C48 C47 -82.2(5) . . . . ?
C17 C18 C19 C20 -179.3(6) . . . . ?
C17 C18 C23 C22 178.1(7) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C19 C18 C23 C22 -0.7(10) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C19 C20 C21 C24 174.2(5) . . . . ?
C20 C21 C22 C23 -0.8(10) . . . . ?
C20 C21 C24 N5 28.2(8) . . . . ?
C21 C22 C23 C18 1.3(11) . . . . ?
C22 C21 C24 N5 -157.1(5) . . . . ?
C23 C18 C19 C20 -0.4(9) . . . . ?
C24 N5 C25 C26 14.3(9) . . . . ?
C24 N5 C25 C30 -164.5(5) . . . . ?
C24 N5 C31 N6 164.1(5) . . . . ?
C24 N5 C31 C32 -18.5(8) . . . . ?
C24 C21 C22 C23 -175.6(6) . . . . ?
C25 N5 C24 C21 -99.4(6) . . . . ?
C25 N5 C31 N6 -0.6(6) . . . . ?
C25 N5 C31 C32 176.8(5) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C26 C25 C30 N6 -179.7(5) . . . . ?
C26 C25 C30 C29 -2.6(8) . . . . ?
C26 C27 C28 C29 1.0(10) . . . . ?
C27 C28 C29 C30 -1.6(9) . . . . ?
C28 C29 C30 N6 178.8(6) . . . . ?
C28 C29 C30 C25 2.4(8) . . . . ?
C30 N6 C31 N5 0.1(6) . . . . ?
C30 N6 C31 C32 -177.2(5) . . . . ?
C30 C25 C26 C27 1.8(9) . . . . ?
C31 N5 C24 C21 98.3(6) . . . . ?
C31 N5 C25 C26 179.6(6) . . . . ?
C31 N5 C25 C30 0.8(6) . . . . ?
C31 N6 C30 C25 0.4(6) . . . . ?
C31 N6 C30 C29 -176.4(6) . . . . ?
C32 N10 C16 C15 -99.6(5) . . . . ?
C32 N10 C48 C47 149.8(4) . . . . ?
C33 C34 C35 C36 -178.4(5) . . . . ?
C33 C34 C39 C38 178.2(5) . . . . ?
C34 C35 C36 C37 0.5(9) . . . . ?
C35 C34 C39 C38 0.8(9) . . . . ?
C35 C36 C37 C38 0.0(8) . . . . ?
C35 C36 C37 C40 -179.6(5) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C36 C37 C40 N8 75.7(6) . . . . ?
C37 C38 C39 C34 -0.3(9) . . . . ?
C38 C37 C40 N8 -103.9(6) . . . . ?
C39 C34 C35 C36 -0.9(8) . . . . ?
C40 N8 C41 C42 -3.1(10) . . . . ?
C40 N8 C41 C46 175.5(5) . . . . ?
C40 N8 C47 N9 -175.7(5) . . . . ?
C40 N8 C47 C48 0.9(8) . . . . ?
C40 C37 C38 C39 179.5(5) . . . . ?
C41 N8 C40 C37 -88.6(6) . . . . ?
C41 N8 C47 N9 -0.9(6) . . . . ?
C41 N8 C47 C48 175.8(5) . . . . ?
C41 C42 C43 C44 -0.6(11) . . . . ?
C42 C41 C46 N9 178.6(5) . . . . ?
C42 C41 C46 C45 -1.6(9) . . . . ?
C42 C43 C44 C45 0.3(12) . . . . ?
C43 C44 C45 C46 -0.6(11) . . . . ?
C44 C45 C46 N9 -179.1(6) . . . . ?
C44 C45 C46 C41 1.2(9) . . . . ?
C46 N9 C47 N8 0.8(6) . . . . ?
C46 N9 C47 C48 -175.9(5) . . . . ?
C46 C41 C42 C43 1.2(9) . . . . ?
C47 N8 C40 C37 85.3(6) . . . . ?
C47 N8 C41 C42 -178.0(6) . . . . ?
C47 N8 C41 C46 0.6(6) . . . . ?
C47 N9 C46 C41 -0.4(6) . . . . ?
C47 N9 C46 C45 179.9(6) . . . . ?
C48 N10 C16 C15 134.0(4) . . . . ?
C48 N10 C32 C31 -111.1(5) . . . . ?
C97 N21 C98 Cl9A 154.3(11) . . . 1_655 ?
C97 N21 C99 O1 13.3(14) . . . . ?
C97 N21 C99 Cl9A -154.3(9) . . . 1_655 ?
C98 N21 C99 O1 -170.5(13) . . . . ?
C98 N21 C99 Cl9A 21.8(14) . . . 1_655 ?
C99 N21 C98 Cl9A -21.2(14) . . . 1_655 ?
Cl9A N21 C99 O1 167.6(12) 1_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1024476'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cd10
_audit_creation_date             2014-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        monoclinic
_chemical_formula_moiety         'C48 H36 Cd Cl2 N10, O'
_chemical_formula_sum            'C48 H36 Cd Cl2 N10 O'
_chemical_formula_weight         952.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   33.9556(12)
_cell_length_b                   12.5610(5)
_cell_length_c                   25.2278(8)
_cell_angle_alpha                90
_cell_angle_beta                 123.3100(10)
_cell_angle_gamma                90
_cell_volume                     8992.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.393480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36157
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      150
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_target            Mo
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7559
_reflns_number_total             10152
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0808P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C24(H24A,H24B), C32(H32A,H32B), C38(H38A,H38B),
 C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.99246(13) 0.5980(4) 1.0903(2) 0.1015(16) Uani 1 1 d . . . . .
C2 C 0.96356(11) 0.5426(4) 1.03069(17) 0.0781(11) Uani 1 1 d . . . . .
C3 C 0.96508(13) 0.4341(4) 1.02909(16) 0.0822(11) Uani 1 1 d . . . . .
H3 H 0.9845 0.3953 1.0673 0.099 Uiso 1 1 calc R . . . .
C4 C 0.93840(12) 0.3802(3) 0.97180(14) 0.0732(9) Uani 1 1 d . . . . .
H4 H 0.9399 0.3048 0.9710 0.088 Uiso 1 1 calc R . . . .
C5 C 0.90956(9) 0.4360(3) 0.91569(14) 0.0571(7) Uani 1 1 d . . . . .
C6 C 0.90778(12) 0.5453(3) 0.91755(17) 0.0759(10) Uani 1 1 d . . . . .
H6 H 0.8882 0.5841 0.8795 0.091 Uiso 1 1 calc R . . . .
C7 C 0.93472(14) 0.5994(4) 0.9753(2) 0.0877(12) Uani 1 1 d . . . . .
H7 H 0.9332 0.6748 0.9765 0.105 Uiso 1 1 calc R . . . .
C8 C 0.88227(10) 0.3777(3) 0.85334(13) 0.0572(7) Uani 1 1 d . . . . .
H8A H 0.8621 0.4292 0.8193 0.069 Uiso 1 1 calc R . . . .
H8B H 0.9047 0.3472 0.8440 0.069 Uiso 1 1 calc R . . . .
C9 C 0.86582(10) 0.1871(2) 0.86895(13) 0.0532(7) Uani 1 1 d . . . . .
C10 C 0.90846(11) 0.1324(3) 0.89182(15) 0.0695(9) Uani 1 1 d . . . . .
H10 H 0.9357 0.1677 0.8990 0.083 Uiso 1 1 calc R . . . .
C11 C 0.90866(14) 0.0261(4) 0.90320(18) 0.0816(11) Uani 1 1 d . . . . .
H11 H 0.9370 -0.0129 0.9190 0.098 Uiso 1 1 calc R . . . .
C12 C 0.86892(14) -0.0279(3) 0.89255(17) 0.0760(10) Uani 1 1 d . . . . .
H12 H 0.8706 -0.1023 0.9002 0.091 Uiso 1 1 calc R . . . .
C13 C 0.82714(12) 0.0257(3) 0.87094(14) 0.0625(8) Uani 1 1 d . . . . .
H13 H 0.8001 -0.0103 0.8641 0.075 Uiso 1 1 calc R . . . .
C14 C 0.82623(10) 0.1351(2) 0.85958(12) 0.0499(6) Uani 1 1 d . . . . .
C15 C 0.80669(9) 0.2997(2) 0.83404(12) 0.0457(6) Uani 1 1 d . . . . .
C16 C 0.77826(9) 0.4000(2) 0.80983(13) 0.0494(6) Uani 1 1 d . . . . .
H16A H 0.7988 0.4626 0.8309 0.059 Uiso 1 1 calc R . . . .
H16B H 0.7637 0.4065 0.7635 0.059 Uiso 1 1 calc R . . . .
C17 C 0.64201(16) 0.8548(3) 0.9574(3) 0.0957(14) Uani 1 1 d . . . . .
C18 C 0.67129(12) 0.7609(3) 0.97128(19) 0.0679(9) Uani 1 1 d . . . . .
C19 C 0.68811(14) 0.7016(3) 1.0264(2) 0.0704(10) Uani 1 1 d . . . . .
H19 H 0.6809 0.7222 1.0564 0.084 Uiso 1 1 calc R . . . .
C20 C 0.71504(11) 0.6138(2) 1.03681(15) 0.0593(7) Uani 1 1 d . . . . .
H20 H 0.7265 0.5732 1.0743 0.071 Uiso 1 1 calc R . . . .
C21 C 0.72606(9) 0.5823(2) 0.99315(12) 0.0464(6) Uani 1 1 d . . . . .
C22 C 0.70998(10) 0.6443(2) 0.93957(13) 0.0539(7) Uani 1 1 d . . . . .
H22 H 0.7179 0.6251 0.9101 0.065 Uiso 1 1 calc R . . . .
C23 C 0.68269(11) 0.7336(3) 0.92831(16) 0.0610(7) Uani 1 1 d . . . . .
H23 H 0.6719 0.7756 0.8915 0.073 Uiso 1 1 calc R . . . .
C24 C 0.75573(9) 0.4857(2) 1.00555(12) 0.0494(6) Uani 1 1 d . . . . .
H24A H 0.7828 0.5056 1.0030 0.059 Uiso 1 1 calc R . . . .
H24B H 0.7683 0.4601 1.0492 0.059 Uiso 1 1 calc R . . . .
C25 C 0.69736(9) 0.3334(2) 0.96228(12) 0.0442(5) Uani 1 1 d . . . . .
C26 C 0.67890(11) 0.3357(3) 1.00001(14) 0.0553(7) Uani 1 1 d . . . . .
H26 H 0.6893 0.3858 1.0334 0.066 Uiso 1 1 calc R . . . .
C27 C 0.64439(12) 0.2605(3) 0.98586(16) 0.0626(8) Uani 1 1 d . . . . .
H27 H 0.6306 0.2596 1.0100 0.075 Uiso 1 1 calc R . . . .
C28 C 0.62939(12) 0.1865(2) 0.93722(17) 0.0624(8) Uani 1 1 d . . . . .
H28 H 0.6055 0.1371 0.9289 0.075 Uiso 1 1 calc R . . . .
C29 C 0.64826(12) 0.1827(2) 0.90064(16) 0.0587(7) Uani 1 1 d . . . . .
H29 H 0.6383 0.1310 0.8682 0.070 Uiso 1 1 calc R . . . .
C30 C 0.68263(9) 0.2583(2) 0.91358(12) 0.0461(6) Uani 1 1 d . . . . .
C31 C 0.73306(9) 0.3609(2) 0.91242(12) 0.0445(6) Uani 1 1 d . . . . .
C32 C 0.76340(9) 0.4112(2) 0.89270(12) 0.0475(6) Uani 1 1 d . . . . .
H32A H 0.7669 0.4883 0.9024 0.057 Uiso 1 1 calc R . . . .
H32B H 0.7951 0.3785 0.9166 0.057 Uiso 1 1 calc R . . . .
C33 C 0.54822(14) 0.6294(4) 0.9256(2) 0.0880(12) Uani 1 1 d . . . . .
C34 C 0.56451(11) 0.6160(3) 0.88312(15) 0.0667(8) Uani 1 1 d . . . . .
C35 C 0.55352(12) 0.6922(3) 0.83815(17) 0.0707(9) Uani 1 1 d . . . . .
H35 H 0.5363 0.7537 0.8356 0.085 Uiso 1 1 calc R . . . .
C36 C 0.56771(11) 0.6789(3) 0.79616(16) 0.0647(8) Uani 1 1 d . . . . .
H36 H 0.5600 0.7314 0.7648 0.078 Uiso 1 1 calc R . . . .
C37 C 0.59293(9) 0.5899(2) 0.79995(13) 0.0541(6) Uani 1 1 d . . . . .
C38 C 0.60803(12) 0.5795(3) 0.75368(16) 0.0651(8) Uani 1 1 d . . . . .
H38A H 0.5839 0.6126 0.7128 0.078 Uiso 1 1 calc R . . . .
H38B H 0.6380 0.6183 0.7705 0.078 Uiso 1 1 calc R . . . .
C39 C 0.60441(11) 0.5152(3) 0.84643(16) 0.0618(7) Uani 1 1 d . . . . .
H39 H 0.6222 0.4542 0.8497 0.074 Uiso 1 1 calc R . . . .
C40 C 0.59063(12) 0.5277(3) 0.88802(15) 0.0659(8) Uani 1 1 d . . . . .
H40 H 0.5990 0.4759 0.9200 0.079 Uiso 1 1 calc R . . . .
C41 C 0.57850(11) 0.3926(3) 0.71870(15) 0.0655(8) Uani 1 1 d . . . . .
C42 C 0.53066(12) 0.4000(4) 0.69753(19) 0.0865(12) Uani 1 1 d . . . . .
H42 H 0.5164 0.4665 0.6952 0.104 Uiso 1 1 calc R . . . .
C43 C 0.50565(14) 0.3072(4) 0.6804(2) 0.1013(16) Uani 1 1 d . . . . .
H43 H 0.4731 0.3094 0.6649 0.122 Uiso 1 1 calc R . . . .
C44 C 0.52674(15) 0.2093(4) 0.6851(2) 0.1002(16) Uani 1 1 d . . . . .
H44 H 0.5085 0.1461 0.6744 0.120 Uiso 1 1 calc R . . . .
C45 C 0.57395(13) 0.2019(3) 0.70532(19) 0.0796(11) Uani 1 1 d . . . . .
H45 H 0.5880 0.1352 0.7076 0.096 Uiso 1 1 calc R . . . .
C46 C 0.59960(11) 0.2949(3) 0.72184(15) 0.0615(8) Uani 1 1 d . . . . .
C47 C 0.65469(9) 0.4144(2) 0.75908(12) 0.0507(6) Uani 1 1 d . . . . .
C48 C 0.70187(9) 0.4679(3) 0.78543(13) 0.0543(7) Uani 1 1 d . . . . .
H48A H 0.7035 0.4953 0.7499 0.065 Uiso 1 1 calc R . . . .
H48B H 0.7046 0.5294 0.8118 0.065 Uiso 1 1 calc R . . . .
N1 N 1.01592(12) 0.6401(4) 1.13841(19) 0.1259(16) Uani 1 1 d . . . . .
N2 N 0.85271(8) 0.29232(19) 0.85238(11) 0.0499(6) Uani 1 1 d . . . . .
N3 N 0.78976(8) 0.20828(17) 0.83814(11) 0.0471(5) Uani 1 1 d . . . . .
N4 N 0.61934(18) 0.9288(3) 0.9462(3) 0.153(2) Uani 1 1 d . . . . .
N5 N 0.72946(7) 0.39851(17) 0.96040(9) 0.0439(5) Uani 1 1 d . . . . .
N6 N 0.70703(8) 0.27663(18) 0.88415(11) 0.0487(5) Uani 1 1 d . . . . .
N7 N 0.53574(17) 0.6381(4) 0.9585(2) 0.1191(14) Uani 1 1 d . . . . .
N8 N 0.61428(8) 0.4682(2) 0.74300(12) 0.0593(6) Uani 1 1 d . . . . .
N9 N 0.64691(8) 0.3127(2) 0.74633(11) 0.0552(6) Uani 1 1 d . . . . .
N10 N 0.74142(7) 0.39523(17) 0.82374(9) 0.0438(5) Uani 1 1 d . . . . .
Cl1 Cl 0.69153(3) 0.01724(6) 0.80754(4) 0.0673(2) Uani 1 1 d . . . . .
Cl2 Cl 0.70381(3) 0.19337(6) 0.68303(4) 0.0656(2) Uani 1 1 d . . . . .
Cd1 Cd 0.70961(2) 0.20158(2) 0.79158(2) 0.04698(9) Uani 1 1 d . . . . .
O1 O 0.69907(9) 0.7486(2) 0.80266(12) 0.0810(6) 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
C1 C2 1.445(5) . ?
C1 N1 1.151(5) . ?
C2 C3 1.366(6) . ?
C2 C7 1.384(6) . ?
C3 C4 1.389(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.376(5) . ?
C5 C8 1.506(4) . ?
C6 C7 1.400(5) . ?
C8 N2 1.460(3) . ?
C9 C10 1.408(4) . ?
C9 C14 1.393(4) . ?
C9 N2 1.385(3) . ?
C10 C11 1.365(5) . ?
C11 C12 1.398(6) . ?
C12 C13 1.383(5) . ?
C13 C14 1.401(4) . ?
C14 N3 1.391(3) . ?
C15 C16 1.498(4) . ?
C15 N2 1.368(3) . ?
C15 N3 1.314(3) . ?
C16 N10 1.474(3) . ?
C17 C18 1.456(5) . ?
C17 N4 1.139(5) . ?
C18 C19 1.394(5) . ?
C18 C23 1.380(4) . ?
C19 C20 1.364(4) . ?
C20 C21 1.401(3) . ?
C21 C22 1.386(4) . ?
C21 C24 1.496(4) . ?
C22 C23 1.381(4) . ?
C24 N5 1.476(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.405(4) . ?
C25 N5 1.384(3) . ?
C26 C27 1.390(4) . ?
C27 C28 1.394(5) . ?
C28 C29 1.383(4) . ?
C29 C30 1.398(4) . ?
C30 N6 1.402(3) . ?
C31 C32 1.507(3) . ?
C31 N5 1.366(3) . ?
C31 N6 1.310(3) . ?
C32 N10 1.482(3) . ?
C33 C34 1.462(5) . ?
C33 N7 1.124(5) . ?
C34 C35 1.370(5) . ?
C34 C40 1.383(5) . ?
C35 C36 1.394(5) . ?
C36 C37 1.379(4) . ?
C37 C38 1.516(4) . ?
C37 C39 1.380(4) . ?
C38 N8 1.462(4) . ?
C39 C40 1.372(4) . ?
C41 C42 1.407(4) . ?
C41 C46 1.401(4) . ?
C41 N8 1.391(4) . ?
C42 C43 1.365(6) . ?
C43 C44 1.395(6) . ?
C44 C45 1.393(6) . ?
C45 C46 1.378(5) . ?
C46 N9 1.386(4) . ?
C47 C48 1.514(4) . ?
C47 N8 1.376(3) . ?
C47 N9 1.309(4) . ?
C48 N10 1.465(3) . ?
N3 Cd1 2.298(2) . ?
N6 Cd1 2.564(2) . ?
N9 Cd1 2.262(2) . ?
N10 Cd1 2.604(2) . ?
Cl1 Cd1 2.4844(8) . ?
Cl2 Cd1 2.6374(7) . ?

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 178.5(7) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 120.1(3) . . ?
C7 C2 C1 120.1(5) . . ?
C2 C3 C4 120.2(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C8 120.3(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C8 120.5(3) . . ?
C5 C6 C7 120.3(4) . . ?
C2 C7 C6 119.7(4) . . ?
N2 C8 C5 113.4(2) . . ?
C14 C9 C10 121.3(3) . . ?
N2 C9 C10 132.6(3) . . ?
N2 C9 C14 106.0(2) . . ?
C11 C10 C9 116.7(3) . . ?
C10 C11 C12 122.8(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C14 117.4(3) . . ?
C9 C14 C13 120.9(3) . . ?
N3 C14 C9 109.0(3) . . ?
N3 C14 C13 130.0(3) . . ?
N2 C15 C16 123.8(2) . . ?
N3 C15 C16 123.7(2) . . ?
N3 C15 N2 112.4(2) . . ?
N10 C16 C15 108.1(2) . . ?
N4 C17 C18 179.3(5) . . ?
C19 C18 C17 121.6(3) . . ?
C23 C18 C17 117.4(4) . . ?
C23 C18 C19 120.9(3) . . ?
C20 C19 C18 119.2(3) . . ?
C19 C20 C21 121.2(3) . . ?
C20 C21 C24 120.3(3) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C24 121.3(2) . . ?
C23 C22 C21 121.1(3) . . ?
C18 C23 C22 119.1(3) . . ?
N5 C24 C21 112.9(2) . . ?
C26 C25 C30 122.2(3) . . ?
N5 C25 C26 131.8(3) . . ?
N5 C25 C30 106.0(2) . . ?
C27 C26 C25 116.1(3) . . ?
C26 C27 C28 121.9(3) . . ?
C29 C28 C27 122.1(3) . . ?
C28 C29 C30 117.0(3) . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 N6 130.4(3) . . ?
N6 C30 C25 108.8(2) . . ?
N5 C31 C32 123.9(2) . . ?
N6 C31 C32 122.5(2) . . ?
N6 C31 N5 113.6(2) . . ?
N10 C32 C31 109.6(2) . . ?
N7 C33 C34 178.9(5) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 C40 120.3(3) . . ?
C40 C34 C33 120.6(3) . . ?
C34 C35 C36 119.7(3) . . ?
C37 C36 C35 120.3(3) . . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C39 119.0(3) . . ?
C39 C37 C38 122.6(3) . . ?
N8 C38 C37 111.6(3) . . ?
C40 C39 C37 121.1(3) . . ?
C39 C40 C34 119.6(3) . . ?
C46 C41 C42 121.8(4) . . ?
N8 C41 C42 132.0(3) . . ?
N8 C41 C46 106.1(3) . . ?
C43 C42 C41 116.8(4) . . ?
C42 C43 C44 121.7(4) . . ?
C45 C44 C43 121.6(4) . . ?
C46 C45 C44 117.6(4) . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 N9 131.0(3) . . ?
N9 C46 C41 108.4(3) . . ?
N8 C47 C48 123.7(3) . . ?
N9 C47 C48 124.3(2) . . ?
N9 C47 N8 111.9(3) . . ?
N10 C48 C47 112.2(2) . . ?
C9 N2 C8 126.3(2) . . ?
C15 N2 C8 127.1(2) . . ?
C15 N2 C9 106.6(2) . . ?
C14 N3 Cd1 136.53(19) . . ?
C15 N3 C14 105.9(2) . . ?
C15 N3 Cd1 115.99(18) . . ?
C25 N5 C24 124.5(2) . . ?
C31 N5 C24 129.1(2) . . ?
C31 N5 C25 106.3(2) . . ?
C30 N6 Cd1 138.38(18) . . ?
C31 N6 C30 105.2(2) . . ?
C31 N6 Cd1 116.26(15) . . ?
C41 N8 C38 123.7(2) . . ?
C47 N8 C38 129.6(3) . . ?
C47 N8 C41 106.4(3) . . ?
C46 N9 Cd1 131.7(2) . . ?
C47 N9 C46 107.1(2) . . ?
C47 N9 Cd1 118.13(19) . . ?
C16 N10 C32 109.13(19) . . ?
C16 N10 Cd1 102.97(15) . . ?
C32 N10 Cd1 110.32(15) . . ?
C48 N10 C16 114.1(2) . . ?
C48 N10 C32 112.2(2) . . ?
C48 N10 Cd1 107.69(16) . . ?
N3 Cd1 N6 98.29(7) . . ?
N3 Cd1 N10 68.56(7) . . ?
N3 Cd1 Cl1 106.26(6) . . ?
N3 Cd1 Cl2 85.66(6) . . ?
N6 Cd1 N10 65.70(6) . . ?
N6 Cd1 Cl2 159.98(6) . . ?
N9 Cd1 N3 139.26(9) . . ?
N9 Cd1 N6 74.89(8) . . ?
N9 Cd1 N10 72.25(8) . . ?
N9 Cd1 Cl1 114.14(7) . . ?
N9 Cd1 Cl2 89.27(6) . . ?
N10 Cd1 Cl2 98.15(4) . . ?
Cl1 Cd1 N6 93.43(5) . . ?
Cl1 Cd1 N10 156.54(5) . . ?
Cl1 Cd1 Cl2 104.34(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1024477'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cd20
_audit_creation_date             2014-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H36 Cd Cl N10, C48 H32 Cd Cl N10, Cd Cl4'
_chemical_formula_sum            'C96 H68 Cd3 Cl6 N20'
_chemical_formula_weight         2051.60
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   15.7677(7)
_cell_length_b                   18.5983(8)
_cell_length_c                   21.5286(12)
_cell_angle_alpha                115.5110(10)
_cell_angle_beta                 90.072(2)
_cell_angle_gamma                114.3660(10)
_cell_volume                     5065.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9574
_cell_measurement_theta_min      2.8863
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82462
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10769
_reflns_number_total             23145
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    goem
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         23145
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2389
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H51(0.177) H52(0.153) H54(0.122) H55(0.136) H56A(0.131)
 H56B(0.131) H58(0.148) H59(0.161) H60(0.168) H61(0.131) H64A(0.102)
 H64B(0.102) H67(0.179) H68(0.144) H70(0.133) H71(0.173) H72A(0.113)
 H72B(0.113) H74(0.103) H75(0.113) H76(0.104) H77(0.096) H80A(0.097)
 H80B(0.097) H83(0.125) H84(0.121) H86(0.124) H87(0.132) H88A(0.119)
 H88B(0.119) H90(0.13) H91(0.138) H92(0.127) H93(0.11) H96A(0.105) H96B(0.105)
 H3(0.184) H4(0.176) H6(0.142) H7(0.193) H8A(0.1) H8B(0.1) H10(0.123)
 H11(0.123) H12(0.116) H13(0.102) H16A(0.079) H16B(0.079) H19(0.139) H20(0.131)
 H22(0.107) H23(0.117) H24A(0.115) H24B(0.115) H26(0.149) H27(0.168) H28(0.149)
 H29(0.123) H32A(0.091) H32B(0.091) H40A(0.103) H40B(0.103) H42(0.095)
 H43(0.098) H44(0.097) H45(0.092) H48A(0.083) H48B(0.083)
 Fixed X: H51(0.7835) H52(0.8745) H54(0.9935) H55(0.8956) H56A(1.0747)
 H56B(0.9849) H58(0.8928) H59(0.8675) H60(0.9284) H61(1.0361) H64A(1.1056)
 H64B(1.1986) H67(1.0877) H68(0.997) H70(1.241) H71(1.3324) H72A(1.0544)
 H72B(0.9874) H74(1.058) H75(1.0855) H76(1.1427) H77(1.1758) H80A(1.1435)
 H80B(1.0543) H83(1.6561) H84(1.5142) H86(1.6335) H87(1.7784) H88A(1.4827)
 H88B(1.4228) H90(1.5971) H91(1.6261) H92(1.519) H93(1.378) H96A(1.29)
 H96B(1.2974) H3(0.2558) H4(0.2913) H6(0.562) H7(0.5271) H8A(0.3956)
 H8B(0.4517) H10(0.4473) H11(0.5219) H12(0.6708) H13(0.7556) H16A(0.5607)
 H16B(0.6358) H19(0.5701) H20(0.6854) H22(0.5061) H23(0.394) H24A(0.7124)
 H24B(0.6515) H26(0.8601) H27(1.0038) H28(1.0692) H29(0.9898) H32A(0.6425)
 H32B(0.6134) H40A(0.7691) H40B(0.8574) H42(0.9378) H43(1.0444) H44(1.0673)
 H45(0.997) H48A(0.7845) H48B(0.7033)
 Fixed Y: H51(-0.2681) H52(-0.3099) H54(-0.3626) H55(-0.3308) H56A(-0.3359)
 H56B(-0.4265) H58(-0.5104) H59(-0.5657) H60(-0.4746) H61(-0.3173) H64A(-
 0.1706) H64B(-0.1789) H67(0.3885) H68(0.2335) H70(0.2131) H71(0.372)
 H72A(0.0783) H72B(0.0968) H74(0.2084) H75(0.2309) H76(0.1511) H77(0.0424)
 H80A(0.001) H80B(-0.0841) H83(0.2702) H84(0.1378) H86(0.019) H87(0.1473) H88A(-
 0.0685) H88B(-0.0142) H90(-0.0622) H91(-0.1181) H92(-0.16) H93(-0.1476) H96A(-
 0.0237) H96B(0.0404) H3(-0.5779) H4(-0.4289) H6(-0.3562) H7(-0.5081) H8A(-
 0.2755) H8B(-0.2591) H10(-0.3326) H11(-0.3159) H12(-0.1992) H13(-0.0956) H16A(-
 0.1239) H16B(-0.1623) H19(0.3151) H20(0.3367) H22(0.0988) H23(0.0738)
 H24A(0.2894) H24B(0.1865) H26(0.396) H27(0.4627) H28(0.3809) H29(0.2231)
 H32A(0.0524) H32B(0.0184) H40A(-0.0881) H40B(-0.1064) H42(-0.1973) H43(-
 0.2176) H44(-0.1663) H45(-0.0799) H48A(0.0474) H48B(-0.0482)
 Fixed Z: H51(0.1469) H52(0.0658) H54(0.1959) H55(0.2719) H56A(0.1054)
 H56B(0.0505) H58(-0.0686) H59(-0.1914) H60(-0.2392) H61(-0.1704) H64A(0.1436)
 H64B(0.1194) H67(0.321) H68(0.2541) H70(0.2266) H71(0.2925) H72A(0.2121)
 H72B(0.1712) H74(0.1063) H75(0.0082) H76(-0.0783) H77(-0.0732) H80A(0.187)
 H80B(0.1263) H83(0.256) H84(0.2072) H86(0.2662) H87(0.3118) H88A(0.1993)
 H88B(0.23) H90(0.1045) H91(-0.0075) H92(-0.1077) H93(-0.0944) H96A(0.1936)
 H96B(0.1602) H3(0.1439) H4(0.1967) H6(0.2669) H7(0.2134) H8A(0.2532)
 H8B(0.3238) H10(0.1205) H11(0.0302) H12(0.0566) H13(0.1736) H16A(0.4051)
 H16B(0.4018) H19(0.3987) H20(0.4832) H22(0.4702) H23(0.3821) H24A(0.573)
 H24B(0.5541) H26(0.5604) H27(0.5336) H28(0.457) H29(0.4004) H32A(0.4944)
 H32B(0.4116) H40A(0.5855) H40B(0.5963) H42(0.5089) H43(0.4353) H44(0.3534)
 H45(0.3483) H48A(0.5331) H48B(0.5203)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C49 C 0.7719(6) -0.2759(6) 0.2657(5) 0.102(2) Uani 1 1 d . . .
C50 C 0.8296(5) -0.2977(5) 0.2158(5) 0.092(2) Uani 1 1 d . . .
C51 C 0.8250(8) -0.2893(8) 0.1561(8) 0.148(5) Uani 1 1 d . . .
H51 H 0.7835 -0.2681 0.1469 0.177 Uiso 1 1 calc R . .
C52 C 0.8812(7) -0.3117(7) 0.1088(6) 0.127(4) Uani 1 1 d . . .
H52 H 0.8745 -0.3099 0.0658 0.153 Uiso 1 1 calc R . .
C53 C 0.9469(5) -0.3368(5) 0.1240(5) 0.090(2) Uani 1 1 d . . .
C54 C 0.9502(6) -0.3440(6) 0.1851(5) 0.101(2) Uani 1 1 d . . .
H54 H 0.9935 -0.3626 0.1959 0.122 Uiso 1 1 calc R . .
C55 C 0.8923(7) -0.3251(7) 0.2304(5) 0.113(3) Uani 1 1 d . . .
H55 H 0.8956 -0.3308 0.2719 0.136 Uiso 1 1 calc R . .
C56 C 1.0112(6) -0.3605(6) 0.0761(6) 0.109(3) Uani 1 1 d . . .
H56A H 1.0747 -0.3359 0.1054 0.131 Uiso 1 1 calc R . .
H56B H 0.9849 -0.4265 0.0505 0.131 Uiso 1 1 calc R . .
C57 C 0.9867(6) -0.3807(6) -0.0480(5) 0.097(2) Uani 1 1 d . . .
C58 C 0.9227(6) -0.4726(6) -0.0890(7) 0.123(4) Uani 1 1 d . . .
H58 H 0.8928 -0.5104 -0.0686 0.148 Uiso 1 1 calc R . .
C59 C 0.9068(8) -0.5037(8) -0.1610(8) 0.134(4) Uani 1 1 d . . .
H59 H 0.8675 -0.5657 -0.1914 0.161 Uiso 1 1 calc R . .
C60 C 0.9448(8) -0.4493(7) -0.1893(6) 0.140(5) Uani 1 1 d . . .
H60 H 0.9284 -0.4746 -0.2392 0.168 Uiso 1 1 calc R . .
C61 C 1.0089(7) -0.3549(6) -0.1494(4) 0.110(3) Uani 1 1 d . . .
H61 H 1.0361 -0.3173 -0.1704 0.131 Uiso 1 1 calc R . .
C62 C 1.0266(5) -0.3247(5) -0.0776(4) 0.087(2) Uani 1 1 d . . .
C63 C 1.0849(5) -0.2441(5) 0.0365(4) 0.0754(17) Uani 1 1 d . . .
C64 C 1.1445(5) -0.1697(5) 0.1076(4) 0.0848(19) Uani 1 1 d . . .
H64A H 1.1056 -0.1706 0.1436 0.102 Uiso 1 1 calc R . .
H64B H 1.1986 -0.1789 0.1194 0.102 Uiso 1 1 calc R . .
C65 C 1.2660(11) 0.4899(11) 0.3535(9) 0.215(5) Uiso 1 1 d D . .
C66 C 1.2158(11) 0.3916(7) 0.3140(5) 0.144(4) Uani 1 1 d DU . .
C67 C 1.1189(11) 0.3521(9) 0.3016(5) 0.149(5) Uani 1 1 d U . .
H67 H 1.0877 0.3885 0.3210 0.179 Uiso 1 1 calc R . .
C68 C 1.0646(8) 0.2607(7) 0.2616(4) 0.120(3) Uani 1 1 d U . .
H68 H 0.9970 0.2335 0.2541 0.144 Uiso 1 1 calc R . .
C69 C 1.1122(6) 0.2095(6) 0.2325(4) 0.090(2) Uani 1 1 d U . .
C70 C 1.2096(7) 0.2493(6) 0.2452(4) 0.111(3) Uani 1 1 d U . .
H70 H 1.2410 0.2131 0.2266 0.133 Uiso 1 1 calc R . .
C71 C 1.2649(9) 0.3437(7) 0.2856(6) 0.145(4) Uani 1 1 d U . .
H71 H 1.3324 0.3720 0.2925 0.173 Uiso 1 1 calc R . .
C72 C 1.0542(6) 0.1107(6) 0.1857(4) 0.094(2) Uani 1 1 d . . .
H72A H 1.0544 0.0783 0.2121 0.113 Uiso 1 1 calc R . .
H72B H 0.9874 0.0968 0.1712 0.113 Uiso 1 1 calc R . .
C73 C 1.1007(5) 0.1103(5) 0.0728(3) 0.0755(17) Uani 1 1 d . . .
C74 C 1.0814(5) 0.1748(5) 0.0702(4) 0.0856(19) Uani 1 1 d . . .
H74 H 1.0580 0.2084 0.1063 0.103 Uiso 1 1 calc R . .
C75 C 1.0982(6) 0.1873(6) 0.0124(4) 0.094(2) Uani 1 1 d . . .
H75 H 1.0855 0.2309 0.0082 0.113 Uiso 1 1 calc R . .
C76 C 1.1323(5) 0.1395(5) -0.0393(4) 0.087(2) Uani 1 1 d . . .
H76 H 1.1427 0.1511 -0.0783 0.104 Uiso 1 1 calc R . .
C77 C 1.1521(5) 0.0753(5) -0.0370(3) 0.0801(18) Uani 1 1 d . . .
H77 H 1.1758 0.0424 -0.0732 0.096 Uiso 1 1 calc R . .
C78 C 1.1356(5) 0.0611(4) 0.0212(3) 0.0703(15) Uani 1 1 d . . .
C79 C 1.1232(5) 0.0167(5) 0.0996(3) 0.0753(17) Uani 1 1 d . . .
C80 C 1.1207(6) -0.0384(5) 0.1354(4) 0.0812(18) Uani 1 1 d . . .
H80A H 1.1435 0.0010 0.1870 0.097 Uiso 1 1 calc R . .
H80B H 1.0543 -0.0841 0.1263 0.097 Uiso 1 1 calc R . .
C81 C 1.8243(11) 0.3005(9) 0.3126(6) 0.138(4) Uani 1 1 d . . .
C82 C 1.7309(6) 0.2200(6) 0.2886(4) 0.102(3) Uani 1 1 d . . .
C83 C 1.6520(7) 0.2185(6) 0.2575(5) 0.104(3) Uani 1 1 d . . .
H83 H 1.6561 0.2702 0.2560 0.125 Uiso 1 1 calc R . .
C84 C 1.5683(7) 0.1401(6) 0.2292(4) 0.101(2) Uani 1 1 d . . .
H84 H 1.5142 0.1378 0.2072 0.121 Uiso 1 1 calc R . .
C85 C 1.5601(6) 0.0660(6) 0.2315(3) 0.087(2) Uani 1 1 d . . .
C86 C 1.6387(7) 0.0701(7) 0.2633(4) 0.103(2) Uani 1 1 d . . .
H86 H 1.6335 0.0190 0.2662 0.124 Uiso 1 1 calc R . .
C87 C 1.7243(7) 0.1462(7) 0.2911(5) 0.110(3) Uani 1 1 d . . .
H87 H 1.7784 0.1473 0.3118 0.132 Uiso 1 1 calc R . .
C88 C 1.4696(6) -0.0204(6) 0.2001(4) 0.100(2) Uani 1 1 d . . .
H88A H 1.4827 -0.0685 0.1993 0.119 Uiso 1 1 calc R . .
H88B H 1.4228 -0.0142 0.2300 0.119 Uiso 1 1 calc R . .
C89 C 1.4684(6) -0.0739(5) 0.0708(4) 0.087(2) Uani 1 1 d . . .
C90 C 1.5527(7) -0.0799(6) 0.0645(5) 0.108(3) Uani 1 1 d . . .
H90 H 1.5971 -0.0622 0.1045 0.130 Uiso 1 1 calc R . .
C91 C 1.5692(7) -0.1123(7) -0.0016(5) 0.115(3) Uani 1 1 d . . .
H91 H 1.6261 -0.1181 -0.0075 0.138 Uiso 1 1 calc R . .
C92 C 1.5048(7) -0.1380(6) -0.0623(4) 0.105(3) Uani 1 1 d . . .
H92 H 1.5190 -0.1600 -0.1077 0.127 Uiso 1 1 calc R . .
C93 C 1.4221(6) -0.1304(5) -0.0544(4) 0.092(2) Uani 1 1 d . . .
H93 H 1.3780 -0.1476 -0.0944 0.110 Uiso 1 1 calc R . .
C94 C 1.4035(5) -0.0980(5) 0.0114(3) 0.0765(17) Uani 1 1 d . . .
C95 C 1.3455(5) -0.0509(5) 0.1049(3) 0.0827(19) Uani 1 1 d . . .
C96 C 1.2814(5) -0.0219(5) 0.1488(4) 0.088(2) Uani 1 1 d . . .
H96A H 1.2900 -0.0237 0.1936 0.105 Uiso 1 1 calc R . .
H96B H 1.2974 0.0404 0.1602 0.105 Uiso 1 1 calc R . .
N11 N 1.3224(11) 0.5657(11) 0.3684(9) 0.247(5) Uiso 1 1 d D . .
N12 N 1.0927(4) 0.0800(4) 0.1228(3) 0.0751(14) Uani 1 1 d . . .
N13 N 1.1510(4) 0.0031(4) 0.0391(3) 0.0731(13) Uani 1 1 d . . .
N14 N 0.7277(6) -0.2569(5) 0.3041(4) 0.118(3) Uani 1 1 d . . .
N15 N 1.0233(4) -0.3273(4) 0.0245(4) 0.0887(17) Uani 1 1 d . . .
N16 N 1.0900(4) -0.2373(4) -0.0211(3) 0.0782(15) Uani 1 1 d . . .
N17 N 1.8964(8) 0.3636(7) 0.3330(6) 0.169(5) Uani 1 1 d . . .
N18 N 1.4287(4) -0.0458(4) 0.1281(3) 0.0843(16) Uani 1 1 d . . .
N19 N 1.3286(4) -0.0826(4) 0.0347(3) 0.0791(14) Uani 1 1 d . . .
N20 N 1.1809(4) -0.0827(4) 0.1091(3) 0.0727(13) Uani 1 1 d . . .
Cl2 Cl 1.18108(18) -0.12975(18) -0.13797(10) 0.1131(7) Uani 1 1 d . . .
Cd2 Cd 1.18947(4) -0.10818(3) -0.01959(2) 0.07539(16) Uani 1 1 d . . .
C1 C 0.3668(14) -0.6490(11) 0.1348(10) 0.215(5) Uiso 1 1 d D . .
C2 C 0.3888(9) -0.5550(6) 0.1732(6) 0.134(4) Uani 1 1 d D . .
C3 C 0.3189(8) -0.5329(8) 0.1686(7) 0.153(5) Uani 1 1 d . . .
H3 H 0.2558 -0.5779 0.1439 0.184 Uiso 1 1 calc R . .
C4 C 0.3407(7) -0.4445(7) 0.2003(7) 0.146(4) Uani 1 1 d . . .
H4 H 0.2913 -0.4289 0.1967 0.176 Uiso 1 1 calc R . .
C5 C 0.4303(5) -0.3770(5) 0.2370(4) 0.089(2) Uani 1 1 d . . .
C6 C 0.4990(6) -0.4011(6) 0.2416(6) 0.118(3) Uani 1 1 d . . .
H6 H 0.5620 -0.3562 0.2669 0.142 Uiso 1 1 calc R . .
C7 C 0.4786(8) -0.4915(7) 0.2096(8) 0.160(5) Uani 1 1 d D . .
H7 H 0.5271 -0.5081 0.2134 0.193 Uiso 1 1 calc R . .
C8 C 0.4494(5) -0.2795(5) 0.2728(4) 0.0835(19) Uani 1 1 d . . .
H8A H 0.3956 -0.2755 0.2532 0.100 Uiso 1 1 calc R . .
H8B H 0.4517 -0.2591 0.3238 0.100 Uiso 1 1 calc R . .
C9 C 0.5591(5) -0.2255(5) 0.2004(4) 0.0790(18) Uani 1 1 d . . .
C10 C 0.5096(6) -0.2855(6) 0.1311(4) 0.103(2) Uani 1 1 d . . .
H10 H 0.4473 -0.3326 0.1205 0.123 Uiso 1 1 calc R . .
C11 C 0.5536(7) -0.2748(6) 0.0781(4) 0.103(3) Uani 1 1 d . . .
H11 H 0.5219 -0.3159 0.0302 0.123 Uiso 1 1 calc R . .
C12 C 0.6427(6) -0.2054(6) 0.0942(4) 0.097(2) Uani 1 1 d . . .
H12 H 0.6708 -0.1992 0.0566 0.116 Uiso 1 1 calc R . .
C13 C 0.6939(5) -0.1435(5) 0.1631(4) 0.0852(19) Uani 1 1 d . . .
H13 H 0.7556 -0.0956 0.1736 0.102 Uiso 1 1 calc R . .
C14 C 0.6487(5) -0.1563(4) 0.2158(3) 0.0710(16) Uani 1 1 d . . .
C15 C 0.6139(4) -0.1469(4) 0.3149(3) 0.0674(15) Uani 1 1 d . . .
C16 C 0.6219(4) -0.1204(4) 0.3921(3) 0.0659(14) Uani 1 1 d . . .
H16A H 0.5607 -0.1239 0.4051 0.079 Uiso 1 1 calc R . .
H16B H 0.6358 -0.1623 0.4018 0.079 Uiso 1 1 calc R . .
C17 C 0.4002(8) 0.1804(7) 0.3318(5) 0.115(3) Uani 1 1 d . . .
C18 C 0.4705(8) 0.1939(7) 0.3850(4) 0.103(3) Uani 1 1 d . . .
C19 C 0.5573(8) 0.2709(6) 0.4133(4) 0.116(3) Uani 1 1 d . . .
H19 H 0.5701 0.3151 0.3987 0.139 Uiso 1 1 calc R . .
C20 C 0.6261(8) 0.2838(5) 0.4633(4) 0.109(3) Uani 1 1 d . . .
H20 H 0.6854 0.3367 0.4832 0.131 Uiso 1 1 calc R . .
C21 C 0.6060(6) 0.2173(5) 0.4835(3) 0.084(2) Uani 1 1 d . . .
C22 C 0.5201(6) 0.1425(6) 0.4548(4) 0.089(2) Uani 1 1 d . . .
H22 H 0.5061 0.0988 0.4702 0.107 Uiso 1 1 calc R . .
C23 C 0.4519(7) 0.1281(6) 0.4036(4) 0.098(2) Uani 1 1 d . . .
H23 H 0.3940 0.0738 0.3821 0.117 Uiso 1 1 calc R . .
C24 C 0.6817(6) 0.2273(5) 0.5338(4) 0.096(2) Uani 1 1 d . . .
H24A H 0.7124 0.2894 0.5730 0.115 Uiso 1 1 calc R . .
H24B H 0.6515 0.1865 0.5541 0.115 Uiso 1 1 calc R . .
C25 C 0.8362(7) 0.2674(5) 0.4953(4) 0.093(2) Uani 1 1 d . . .
C26 C 0.8853(9) 0.3605(6) 0.5279(5) 0.124(4) Uani 1 1 d . . .
H26 H 0.8601 0.3960 0.5604 0.149 Uiso 1 1 calc R . .
C27 C 0.9703(11) 0.3992(7) 0.5120(7) 0.140(5) Uani 1 1 d . . .
H27 H 1.0038 0.4627 0.5336 0.168 Uiso 1 1 calc R . .
C28 C 1.0094(8) 0.3505(8) 0.4661(6) 0.124(3) Uani 1 1 d . . .
H28 H 1.0692 0.3809 0.4570 0.149 Uiso 1 1 calc R . .
C29 C 0.9634(6) 0.2575(6) 0.4327(5) 0.103(3) Uani 1 1 d . . .
H29 H 0.9898 0.2231 0.4004 0.123 Uiso 1 1 calc R . .
C30 C 0.8778(6) 0.2179(5) 0.4487(4) 0.086(2) Uani 1 1 d . . .
C31 C 0.7464(5) 0.1246(4) 0.4583(3) 0.0747(17) Uani 1 1 d . . .
C32 C 0.6664(5) 0.0405(4) 0.4503(4) 0.0756(17) Uani 1 1 d . . .
H32A H 0.6425 0.0524 0.4944 0.091 Uiso 1 1 calc R . .
H32B H 0.6134 0.0184 0.4116 0.091 Uiso 1 1 calc R . .
C33 C 0.5459(15) -0.4978(14) 0.4359(11) 0.241(5) Uiso 1 1 d D . .
C34 C 0.6133(17) -0.4010(14) 0.4644(13) 0.241(5) Uiso 1 1 d D . .
C35 C 0.6866(13) -0.3654(10) 0.5263(10) 0.205(7) Uani 1 1 d U . .
C36 C 0.7468(10) -0.2686(9) 0.5604(8) 0.167(5) Uani 1 1 d U . .
C37 C 0.7352(6) -0.2242(5) 0.5280(4) 0.0868(19) Uani 1 1 d U . .
C38 C 0.6654(10) -0.2665(7) 0.4709(7) 0.168(6) Uani 1 1 d U . .
C39 C 0.5999(11) -0.3538(8) 0.4404(8) 0.187(7) Uani 1 1 d U . .
C40 C 0.8035(5) -0.1225(6) 0.5610(3) 0.086(2) Uani 1 1 d . . .
H40A H 0.7691 -0.0881 0.5855 0.103 Uiso 1 1 calc R . .
H40B H 0.8574 -0.1064 0.5963 0.103 Uiso 1 1 calc R . .
C41 C 0.9056(4) -0.1232(4) 0.4710(3) 0.0694(15) Uani 1 1 d . . .
C42 C 0.9499(5) -0.1736(4) 0.4767(4) 0.0791(18) Uani 1 1 d . . .
H42 H 0.9378 -0.1973 0.5089 0.095 Uiso 1 1 calc R . .
C43 C 1.0113(5) -0.1860(5) 0.4326(4) 0.0818(19) Uani 1 1 d . . .
H43 H 1.0444 -0.2176 0.4353 0.098 Uiso 1 1 calc R . .
C44 C 1.0265(5) -0.1539(5) 0.3844(4) 0.0812(19) Uani 1 1 d . . .
H44 H 1.0673 -0.1663 0.3534 0.097 Uiso 1 1 calc R . .
C45 C 0.9838(5) -0.1041(4) 0.3801(4) 0.0763(17) Uani 1 1 d . . .
H45 H 0.9970 -0.0799 0.3483 0.092 Uiso 1 1 calc R . .
C46 C 0.9222(4) -0.0909(4) 0.4228(3) 0.0629(14) Uani 1 1 d . . .
C47 C 0.8178(4) -0.0551(4) 0.4781(3) 0.0619(14) Uani 1 1 d . . .
C48 C 0.7496(5) -0.0170(4) 0.4984(3) 0.0694(15) Uani 1 1 d . . .
H48A H 0.7845 0.0474 0.5331 0.083 Uiso 1 1 calc R . .
H48B H 0.7033 -0.0482 0.5203 0.083 Uiso 1 1 calc R . .
N1 N 0.3562(13) -0.7199(11) 0.1117(9) 0.247(5) Uiso 1 1 d D . .
N2 N 0.5375(4) -0.2198(4) 0.2641(3) 0.0722(13) Uani 1 1 d . . .
N3 N 0.6815(4) -0.1066(3) 0.2887(3) 0.0679(12) Uani 1 1 d . . .
N4 N 0.3472(8) 0.1689(6) 0.2895(5) 0.150(4) Uani 1 1 d . . .
N5 N 0.7539(5) 0.2071(4) 0.4994(3) 0.0816(15) Uani 1 1 d . . .
N6 N 0.8183(4) 0.1273(4) 0.4270(3) 0.0780(15) Uani 1 1 d . . .
N7 N 0.5023(13) -0.5722(12) 0.3937(9) 0.241(5) Uiso 1 1 d D . .
N8 N 0.8401(4) -0.0993(3) 0.5061(2) 0.0675(12) Uani 1 1 d . . .
N9 N 0.8648(3) -0.0487(3) 0.4287(3) 0.0641(12) Uani 1 1 d . . .
N10 N 0.6988(4) -0.0283(3) 0.4346(3) 0.0664(12) Uani 1 1 d . . .
Cl1 Cl 0.94621(19) 0.0252(2) 0.29159(16) 0.1341(9) Uani 1 1 d . . .
Cd1 Cd 0.82618(3) -0.00087(3) 0.35951(3) 0.07121(16) Uani 1 1 d . . .
Cl3 Cl 1.20972(15) -0.06621(13) 0.29456(9) 0.0881(5) Uani 1 1 d . . .
Cl4 Cl 1.15688(16) -0.28656(14) 0.32045(11) 0.1031(6) Uani 1 1 d . . .
Cl5 Cl 1.41613(14) -0.09021(14) 0.37279(12) 0.1003(6) Uani 1 1 d . . .
Cl6 Cl 1.28361(19) -0.25137(18) 0.16730(10) 0.1165(8) Uani 1 1 d . . .
Cd3 Cd 1.26156(4) -0.17658(4) 0.28785(2) 0.07822(17) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C49 C50 1.443(13) . ?
C49 N14 1.115(11) . ?
C50 C51 1.364(14) . ?
C50 C55 1.373(11) . ?
C51 C52 1.392(14) . ?
C52 C53 1.387(10) . ?
C53 C54 1.382(11) . ?
C53 C56 1.504(11) . ?
C54 C55 1.371(12) . ?
C56 N15 1.465(10) . ?
C57 C58 1.412(12) . ?
C57 C62 1.386(12) . ?
C57 N15 1.394(10) . ?
C58 C59 1.382(16) . ?
C59 C60 1.336(17) . ?
C60 C61 1.441(14) . ?
C61 C62 1.380(11) . ?
C62 N16 1.441(9) . ?
C63 C64 1.497(10) . ?
C63 N15 1.349(9) . ?
C63 N16 1.298(8) . ?
C64 N20 1.461(9) . ?
C65 C66 1.468(14) . ?
C65 N11 1.208(14) . ?
C66 C67 1.361(16) . ?
C66 C71 1.366(14) . ?
C67 C68 1.379(16) . ?
C68 C69 1.392(11) . ?
C69 C70 1.366(12) . ?
C69 C72 1.498(11) . ?
C70 C71 1.421(13) . ?
C72 N12 1.467(8) . ?
C73 C74 1.376(10) . ?
C73 C78 1.384(9) . ?
C73 N12 1.397(8) . ?
C74 C75 1.368(10) . ?
C75 C76 1.365(10) . ?
C76 C77 1.373(10) . ?
C77 C78 1.392(9) . ?
C78 N13 1.395(8) . ?
C79 C80 1.512(9) . ?
C79 N12 1.352(8) . ?
C79 N13 1.329(8) . ?
C80 N20 1.465(9) . ?
C81 C82 1.480(17) . ?
C81 N17 1.147(15) . ?
C82 C83 1.398(12) . ?
C82 C87 1.357(12) . ?
C83 C84 1.373(12) . ?
C84 C85 1.354(11) . ?
C85 C86 1.373(10) . ?
C85 C88 1.499(11) . ?
C86 C87 1.369(12) . ?
C88 N18 1.469(9) . ?
C89 C90 1.382(11) . ?
C89 C94 1.415(9) . ?
C89 N18 1.380(9) . ?
C90 C91 1.359(12) . ?
C91 C92 1.424(12) . ?
C92 C93 1.372(11) . ?
C93 C94 1.368(10) . ?
C94 N19 1.373(9) . ?
C95 C96 1.490(10) . ?
C95 N18 1.353(9) . ?
C95 N19 1.344(8) . ?
C96 N20 1.485(9) . ?
N13 Cd2 2.243(5) . ?
N16 Cd2 2.248(6) . ?
N19 Cd2 2.249(6) . ?
N20 Cd2 2.616(5) . ?
Cl2 Cd2 2.3975(19) . ?
C1 C2 1.455(14) . ?
C1 N1 1.125(14) . ?
C2 C3 1.342(15) . ?
C2 C7 1.354(14) . ?
C3 C4 1.361(14) . ?
C4 C5 1.370(12) . ?
C5 C6 1.349(11) . ?
C5 C8 1.523(10) . ?
C6 C7 1.400(13) . ?
C8 N2 1.451(9) . ?
C9 C10 1.386(10) . ?
C9 C14 1.376(9) . ?
C9 N2 1.384(9) . ?
C10 C11 1.380(12) . ?
C11 C12 1.371(12) . ?
C12 C13 1.392(10) . ?
C13 C14 1.394(10) . ?
C14 N3 1.393(8) . ?
C15 C16 1.504(8) . ?
C15 N2 1.362(8) . ?
C15 N3 1.312(8) . ?
C16 N10 1.474(8) . ?
C17 C18 1.457(12) . ?
C17 N4 1.120(10) . ?
C18 C19 1.388(13) . ?
C18 C23 1.369(12) . ?
C19 C20 1.397(11) . ?
C20 C21 1.399(11) . ?
C21 C22 1.362(11) . ?
C21 C24 1.508(10) . ?
C22 C23 1.395(11) . ?
C24 N5 1.448(10) . ?
C25 C26 1.391(12) . ?
C25 C30 1.410(12) . ?
C25 N5 1.356(10) . ?
C26 C27 1.360(17) . ?
C27 C28 1.367(16) . ?
C28 C29 1.388(13) . ?
C29 C30 1.372(12) . ?
C30 N6 1.399(9) . ?
C31 C32 1.486(10) . ?
C31 N5 1.354(8) . ?
C31 N6 1.313(9) . ?
C32 N10 1.475(7) . ?
C33 C34 1.488(15) . ?
C33 N7 1.158(15) . ?
C34 C35 1.47(2) . ?
C34 C39 1.28(2) . ?
C35 C36 1.460(18) . ?
C36 C37 1.351(12) . ?
C37 C38 1.337(13) . ?
C37 C40 1.549(11) . ?
C38 C39 1.353(15) . ?
C40 N8 1.468(8) . ?
C41 C42 1.423(8) . ?
C41 C46 1.383(9) . ?
C41 N8 1.388(8) . ?
C42 C43 1.375(10) . ?
C43 C44 1.382(10) . ?
C44 C45 1.380(9) . ?
C45 C46 1.362(9) . ?
C46 N9 1.398(7) . ?
C47 C48 1.487(8) . ?
C47 N8 1.351(7) . ?
C47 N9 1.317(8) . ?
C48 N10 1.478(7) . ?
N3 Cd1 2.259(5) . ?
N6 Cd1 2.252(6) . ?
N9 Cd1 2.229(5) . ?
N10 Cd1 2.604(5) . ?
Cl1 Cd1 2.412(2) . ?
Cl3 Cd3 2.4561(17) . ?
Cl4 Cd3 2.420(2) . ?
Cl5 Cd3 2.4682(19) . ?
Cl6 Cd3 2.4663(19) . ?

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
N14 C49 C50 177.9(11) . . ?
C51 C50 C49 121.6(8) . . ?
C51 C50 C55 119.9(8) . . ?
C55 C50 C49 118.5(9) . . ?
C50 C51 C52 119.9(8) . . ?
C53 C52 C51 120.7(10) . . ?
C52 C53 C56 123.7(8) . . ?
C54 C53 C52 117.8(8) . . ?
C54 C53 C56 118.4(7) . . ?
C55 C54 C53 121.4(8) . . ?
C54 C55 C50 120.2(9) . . ?
N15 C56 C53 114.3(6) . . ?
C62 C57 C58 122.3(10) . . ?
C62 C57 N15 106.0(7) . . ?
N15 C57 C58 131.7(10) . . ?
C59 C58 C57 115.2(11) . . ?
C60 C59 C58 122.2(11) . . ?
C59 C60 C61 124.4(12) . . ?
C62 C61 C60 113.1(10) . . ?
C57 C62 C61 122.7(8) . . ?
C57 C62 N16 107.3(7) . . ?
C61 C62 N16 129.9(8) . . ?
N15 C63 C64 123.6(7) . . ?
N16 C63 C64 124.0(6) . . ?
N16 C63 N15 112.3(6) . . ?
N20 C64 C63 111.0(5) . . ?
N11 C65 C66 159(2) . . ?
C67 C66 C65 116.9(12) . . ?
C71 C66 C65 120.7(14) . . ?
C71 C66 C67 122.1(10) . . ?
C68 C67 C66 121.6(9) . . ?
C67 C68 C69 117.8(10) . . ?
C68 C69 C72 118.5(8) . . ?
C70 C69 C68 120.4(9) . . ?
C70 C69 C72 121.1(7) . . ?
C69 C70 C71 121.4(8) . . ?
C66 C71 C70 116.5(11) . . ?
N12 C72 C69 110.9(6) . . ?
C74 C73 C78 123.0(6) . . ?
C74 C73 N12 131.5(6) . . ?
C78 C73 N12 105.5(6) . . ?
C73 C74 C75 115.7(7) . . ?
C74 C75 C76 122.5(7) . . ?
C75 C76 C77 122.2(7) . . ?
C76 C77 C78 116.5(6) . . ?
C73 C78 C77 120.1(6) . . ?
C73 C78 N13 110.1(6) . . ?
C77 C78 N13 129.8(6) . . ?
N12 C79 C80 124.5(6) . . ?
N13 C79 C80 122.3(6) . . ?
N13 C79 N12 113.1(6) . . ?
N20 C80 C79 110.7(6) . . ?
N17 C81 C82 178.1(14) . . ?
C83 C82 C81 118.7(9) . . ?
C87 C82 C81 120.3(9) . . ?
C87 C82 C83 120.7(9) . . ?
C84 C83 C82 117.9(8) . . ?
C85 C84 C83 122.2(8) . . ?
C84 C85 C86 118.4(9) . . ?
C84 C85 C88 122.9(7) . . ?
C86 C85 C88 118.7(8) . . ?
C87 C86 C85 121.6(9) . . ?
C86 C87 C82 119.1(8) . . ?
N18 C88 C85 111.4(6) . . ?
C90 C89 C94 121.6(8) . . ?
C90 C89 N18 132.4(7) . . ?
N18 C89 C94 106.0(6) . . ?
C91 C90 C89 116.8(8) . . ?
C90 C91 C92 122.9(9) . . ?
C93 C92 C91 119.0(8) . . ?
C94 C93 C92 119.4(7) . . ?
C93 C94 C89 120.3(7) . . ?
C93 C94 N19 131.9(6) . . ?
N19 C94 C89 107.8(6) . . ?
N18 C95 C96 126.9(6) . . ?
N19 C95 C96 122.4(6) . . ?
N19 C95 N18 110.6(6) . . ?
N20 C96 C95 109.1(6) . . ?
C73 N12 C72 124.6(6) . . ?
C79 N12 C72 128.6(6) . . ?
C79 N12 C73 106.7(5) . . ?
C78 N13 Cd2 132.8(4) . . ?
C79 N13 C78 104.6(5) . . ?
C79 N13 Cd2 121.9(4) . . ?
C57 N15 C56 125.1(7) . . ?
C63 N15 C56 125.8(7) . . ?
C63 N15 C57 108.0(7) . . ?
C62 N16 Cd2 132.4(5) . . ?
C63 N16 C62 106.4(6) . . ?
C63 N16 Cd2 121.2(4) . . ?
C89 N18 C88 124.2(6) . . ?
C95 N18 C88 127.7(6) . . ?
C95 N18 C89 108.0(6) . . ?
C94 N19 Cd2 134.0(4) . . ?
C95 N19 C94 107.5(6) . . ?
C95 N19 Cd2 118.4(5) . . ?
C64 N20 C80 113.1(6) . . ?
C64 N20 C96 112.6(5) . . ?
C64 N20 Cd2 108.0(4) . . ?
C80 N20 C96 110.5(5) . . ?
C80 N20 Cd2 108.5(4) . . ?
C96 N20 Cd2 103.5(4) . . ?
N13 Cd2 N16 113.18(19) . . ?
N13 Cd2 N20 69.36(17) . . ?
N13 Cd2 Cl2 105.83(14) . . ?
N16 Cd2 N20 69.73(18) . . ?
N16 Cd2 Cl2 109.34(16) . . ?
N19 Cd2 N13 112.5(2) . . ?
N19 Cd2 N16 100.5(2) . . ?
N19 Cd2 N20 70.63(18) . . ?
N19 Cd2 Cl2 115.70(15) . . ?
Cl2 Cd2 N20 173.50(13) . . ?
N1 C1 C2 172(2) . . ?
C3 C2 C1 118.1(13) . . ?
C7 C2 C1 120.6(13) . . ?
C7 C2 C3 121.3(9) . . ?
C2 C3 C4 118.4(10) . . ?
C5 C4 C3 123.2(10) . . ?
C4 C5 C8 120.6(7) . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 C8 122.2(7) . . ?
C5 C6 C7 120.8(9) . . ?
C2 C7 C6 119.1(10) . . ?
N2 C8 C5 113.7(6) . . ?
C10 C9 C14 120.9(7) . . ?
C10 C9 N2 132.4(7) . . ?
N2 C9 C14 106.7(6) . . ?
C11 C10 C9 118.1(8) . . ?
C10 C11 C12 120.4(7) . . ?
C11 C12 C13 122.9(8) . . ?
C14 C13 C12 115.7(7) . . ?
C9 C14 C13 122.0(6) . . ?
C9 C14 N3 108.9(6) . . ?
N3 C14 C13 129.1(7) . . ?
N2 C15 C16 123.0(6) . . ?
N3 C15 C16 124.1(6) . . ?
N3 C15 N2 112.7(6) . . ?
N10 C16 C15 110.0(5) . . ?
N4 C17 C18 178.0(10) . . ?
C19 C18 C17 119.8(9) . . ?
C23 C18 C17 119.4(10) . . ?
C23 C18 C19 120.7(8) . . ?
C20 C19 C18 120.3(8) . . ?
C19 C20 C21 118.8(9) . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 C24 119.5(8) . . ?
C22 C21 C24 120.9(7) . . ?
C21 C22 C23 122.0(8) . . ?
C18 C23 C22 118.4(9) . . ?
N5 C24 C21 112.0(6) . . ?
C26 C25 C30 118.6(10) . . ?
N5 C25 C26 134.6(10) . . ?
N5 C25 C30 106.7(6) . . ?
C27 C26 C25 118.1(12) . . ?
C28 C27 C26 122.8(11) . . ?
C27 C28 C29 121.1(11) . . ?
C30 C29 C28 116.5(10) . . ?
C29 C30 C25 122.9(8) . . ?
C29 C30 N6 129.7(8) . . ?
N6 C30 C25 107.4(7) . . ?
N5 C31 C32 123.7(7) . . ?
N6 C31 C32 123.8(6) . . ?
N6 C31 N5 112.5(7) . . ?
N10 C32 C31 110.2(5) . . ?
N7 C33 C34 157(3) . . ?
C35 C34 C33 114(2) . . ?
C39 C34 C33 121(2) . . ?
C39 C34 C35 124.8(19) . . ?
C34 C35 C36 114.9(13) . . ?
C37 C36 C35 117.1(13) . . ?
C36 C37 C38 120.7(10) . . ?
C36 C37 C40 117.3(9) . . ?
C38 C37 C40 121.9(7) . . ?
C39 C38 C37 126.0(11) . . ?
C34 C39 C38 115.7(16) . . ?
N8 C40 C37 110.2(5) . . ?
C46 C41 C42 121.5(6) . . ?
C46 C41 N8 107.5(5) . . ?
N8 C41 C42 130.9(6) . . ?
C43 C42 C41 115.6(7) . . ?
C42 C43 C44 122.0(6) . . ?
C45 C44 C43 121.6(7) . . ?
C44 C45 C46 117.9(7) . . ?
C41 C46 N9 106.8(5) . . ?
C45 C46 C41 121.2(6) . . ?
C45 C46 N9 131.9(6) . . ?
N8 C47 C48 126.5(6) . . ?
N9 C47 C48 122.0(5) . . ?
N9 C47 N8 111.5(5) . . ?
C47 C48 N10 108.9(5) . . ?
C9 N2 C8 125.5(6) . . ?
C15 N2 C8 128.5(6) . . ?
C15 N2 C9 106.0(5) . . ?
C14 N3 Cd1 133.3(4) . . ?
C15 N3 C14 105.6(5) . . ?
C15 N3 Cd1 119.5(4) . . ?
C25 N5 C24 125.5(6) . . ?
C25 N5 C31 107.4(7) . . ?
C31 N5 C24 126.6(7) . . ?
C30 N6 Cd1 134.5(6) . . ?
C31 N6 C30 106.0(6) . . ?
C31 N6 Cd1 119.5(5) . . ?
C41 N8 C40 123.8(5) . . ?
C47 N8 C40 129.5(5) . . ?
C47 N8 C41 106.6(5) . . ?
C46 N9 Cd1 131.0(4) . . ?
C47 N9 C46 107.5(5) . . ?
C47 N9 Cd1 120.4(4) . . ?
C16 N10 Cd1 107.4(3) . . ?
C32 N10 C16 113.0(5) . . ?
C32 N10 C48 112.7(5) . . ?
C32 N10 Cd1 106.0(4) . . ?
C48 N10 C16 112.0(5) . . ?
C48 N10 Cd1 105.1(4) . . ?
N3 Cd1 N10 69.62(17) . . ?
N3 Cd1 Cl1 111.22(16) . . ?
N6 Cd1 N3 109.25(19) . . ?
N6 Cd1 N10 70.1(2) . . ?
N6 Cd1 Cl1 109.89(18) . . ?
N9 Cd1 N3 108.18(18) . . ?
N9 Cd1 N6 109.15(18) . . ?
N9 Cd1 N10 70.08(16) . . ?
N9 Cd1 Cl1 109.11(14) . . ?
Cl1 Cd1 N10 179.04(12) . . ?
Cl3 Cd3 Cl5 105.97(7) . . ?
Cl3 Cd3 Cl6 108.28(7) . . ?
Cl4 Cd3 Cl3 115.22(7) . . ?
Cl4 Cd3 Cl5 107.01(8) . . ?
Cl4 Cd3 Cl6 110.35(9) . . ?
Cl6 Cd3 Cl5 109.85(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
                                                                
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.500 1.000 840 109 ' '




_database_code_depnum_ccdc_archive 'CCDC 1024478'
