#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7219744
loop_
_publ_author_name
'Ou, Yan-Jun'
'Ding, Yu-Jia'
'Hong, Xu-Jia'
'Wei, Qin'
'Zheng, Zhi-Peng'
'Long, Yuhua'
'Cai, Prof. Yue-Peng'
'Yao, Xiangdong'
_publ_section_title
;
 A series of temperature-dependent CdII-complexes containing an important
 family of N-rich heterocycles from in situ conversion of pyridine-type
 Schiff base
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16198J
_journal_year                    2015
_chemical_formula_sum            'C72 H70 Cd7 Cl14 N18 O2'
_chemical_formula_weight         2502.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-18 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5538(15)
_cell_length_b                   16.2417(12)
_cell_length_c                   27.985(2)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      2.25
_cell_volume                     8855.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45260
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16034
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                8472
_reflns_number_total             16034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16198j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N17 N 0.99960(15) 0.57588(16) 0.42854(11) 0.0911(18) Uani 1 1 d G
C62 C 0.93955(17) 0.6203(2) 0.41766(14) 0.116(3) Uani 1 1 d GD
C63 C 0.9118(2) 0.6668(3) 0.4530(2) 0.169(4) Uani 1 1 d G
H63 H 0.8716 0.6965 0.4457 0.203 Uiso 1 1 calc R
C64 C 0.9441(3) 0.6688(3) 0.49917(17) 0.184(4) Uani 1 1 d G
H64 H 0.9255 0.6999 0.5228 0.220 Uiso 1 1 calc R
C65 C 1.0041(3) 0.6243(3) 0.51005(11) 0.154(4) Uani 1 1 d G
H65 H 1.0257 0.6257 0.5410 0.184 Uiso 1 1 calc R
C66 C 1.0319(2) 0.5779(2) 0.47473(12) 0.122(3) Uani 1 1 d G
H66 H 1.0721 0.5481 0.4820 0.146 Uiso 1 1 calc R
N7 N 0.25737(16) -0.2071(2) 0.55552(11) 0.0975(19) Uani 1 1 d G
C25 C 0.2356(2) -0.2886(2) 0.55571(18) 0.140(3) Uani 1 1 d G
H25 H 0.2622 -0.3297 0.5435 0.168 Uiso 1 1 calc R
C26 C 0.1739(3) -0.3086(3) 0.5742(2) 0.240(4) Uani 1 1 d G
H26 H 0.1593 -0.3631 0.5743 0.287 Uiso 1 1 calc R
C27 C 0.1340(2) -0.2472(4) 0.5925(2) 0.320(5) Uani 1 1 d G
H27 H 0.0928 -0.2605 0.6048 0.385 Uiso 1 1 calc R
C28 C 0.1559(2) -0.1657(4) 0.5923(2) 0.185(4) Uani 1 1 d G
H28 H 0.1292 -0.1246 0.6045 0.222 Uiso 1 1 calc R
C29 C 0.2175(2) -0.1457(2) 0.57381(17) 0.098(2) Uani 1 1 d G
N18 N 1.0673(2) 0.6469(2) 0.34175(12) 0.133(2) Uani 1 1 d G
C68 C 1.0112(2) 0.6978(3) 0.33018(19) 0.264(8) Uani 1 1 d GD
C69 C 1.0211(4) 0.7813(3) 0.3221(2) 0.523(18) Uani 1 1 d G
H69 H 0.9835 0.8153 0.3144 0.627 Uiso 1 1 calc R
C70 C 1.0871(4) 0.8138(2) 0.3256(2) 0.470(16) Uani 1 1 d G
H70 H 1.0937 0.8696 0.3202 0.565 Uiso 1 1 calc R
C71 C 1.1432(3) 0.7628(4) 0.3372(2) 0.325(6) Uani 1 1 d G
H71 H 1.1873 0.7846 0.3395 0.390 Uiso 1 1 calc R
C72 C 1.1333(2) 0.6794(3) 0.34524(19) 0.232(4) Uani 1 1 d G
H72 H 1.1708 0.6453 0.3530 0.278 Uiso 1 1 calc R
Cd1 Cd 0.401837(16) -0.20728(2) 0.253397(13) 0.05093(11) Uani 1 1 d .
Cd2 Cd 0.317256(17) -0.02065(2) 0.313500(12) 0.04796(10) Uani 1 1 d .
Cd3 Cd 0.30250(2) -0.16449(3) 0.480655(15) 0.06706(13) Uani 1 1 d .
Cd4 Cd 0.181961(18) 0.11771(2) 0.392823(13) 0.05506(11) Uani 1 1 d .
Cd5 Cd 0.291358(16) 0.21076(2) 0.282046(13) 0.04769(10) Uani 1 1 d .
Cd6 Cd 0.26329(2) 0.26595(3) 0.126048(15) 0.07110(14) Uani 1 1 d .
Cd7 Cd 1.04392(2) 0.51295(3) 0.362811(18) 0.07817(15) Uani 1 1 d .
Cl1 Cl 0.44083(6) -0.06006(7) 0.29182(5) 0.0562(4) Uani 1 1 d .
Cl2 Cl 0.28297(6) -0.15990(8) 0.26806(5) 0.0695(4) Uani 1 1 d .
Cl3 Cl 0.33913(7) -0.10508(8) 0.39647(4) 0.0644(4) Uani 1 1 d .
Cl4 Cl 0.34117(10) -0.30460(11) 0.46432(8) 0.1325(8) Uani 1 1 d .
Cl5 Cl 0.35103(6) 0.12284(7) 0.35467(4) 0.0491(3) Uani 1 1 d .
Cl6 Cl 0.28829(6) 0.07100(7) 0.23699(4) 0.0558(4) Uani 1 1 d .
Cl7 Cl 0.18929(6) -0.00513(8) 0.33538(5) 0.0600(4) Uani 1 1 d .
Cl8 Cl 0.06741(7) 0.13550(10) 0.42010(5) 0.0787(5) Uani 1 1 d .
Cl9 Cl 0.17715(6) 0.21980(8) 0.32287(5) 0.0579(4) Uani 1 1 d .
Cl10 Cl 0.22078(7) 0.28229(9) 0.20838(5) 0.0744(5) Uani 1 1 d .
Cl11 Cl 0.27064(8) 0.12279(9) 0.10045(6) 0.0844(5) Uani 1 1 d .
Cl12 Cl 0.37670(7) 0.32895(8) 0.13987(5) 0.0716(5) Uani 1 1 d .
Cl13 Cl 0.17780(9) 0.35058(11) 0.07959(6) 0.1089(7) Uani 1 1 d .
Cl14 Cl 1.14661(7) 0.45211(11) 0.40364(7) 0.1015(6) Uani 1 1 d .
O1 O 0.2117(6) 0.9920(6) 0.0197(4) 0.447(7) Uani 1 1 d .
O2 O 0.2720(9) 0.6982(9) 0.3631(6) 0.490(10) Uani 1 1 d .
N1 N 0.64637(19) 0.1620(2) 0.27282(15) 0.0617(13) Uani 1 1 d .
N2 N 0.51056(16) 0.2077(2) 0.28755(13) 0.0458(11) Uani 1 1 d .
N3 N 0.58690(18) 0.3468(2) 0.32165(14) 0.0575(13) Uani 1 1 d .
N4 N 0.32475(17) 0.3435(2) 0.31320(13) 0.0500(12) Uani 1 1 d .
N5 N 0.40306(16) 0.2498(2) 0.25179(13) 0.0470(11) Uani 1 1 d .
H5 H 0.3620 0.2486 0.2381 0.056 Uiso 1 1 calc R
N6 N 0.53016(17) 0.2246(2) 0.18831(13) 0.0502(12) Uani 1 1 d .
N8 N 0.26353(18) -0.0398(3) 0.52265(14) 0.0593(13) Uani 1 1 d .
N9 N 0.3947(2) -0.0948(2) 0.51714(14) 0.0628(14) Uani 1 1 d .
N10 N 0.25482(18) 0.1942(2) 0.44486(13) 0.0528(12) Uani 1 1 d .
N11 N 0.24386(17) 0.0264(2) 0.45009(13) 0.0490(12) Uani 1 1 d .
H11 H 0.2312 0.0240 0.4199 0.059 Uiso 1 1 calc R
N12 N 0.1839(2) -0.1441(2) 0.46221(14) 0.0638(14) Uani 1 1 d .
N13 N 1.0438(2) 0.4956(3) 0.27675(18) 0.0877(18) Uani 1 1 d .
N14 N 0.9365(2) 0.5649(2) 0.3083(4) 0.226(5) Uani 1 1 d D
N15 N 0.9748(2) 0.3967(3) 0.34746(18) 0.0831(17) Uani 1 1 d .
N16 N 0.8808(3) 0.5489(4) 0.3646(3) 0.467(8) Uani 1 1 d D
H16A H 0.8578 0.5302 0.3870 0.561 Uiso 1 1 calc R
C1 C 0.7074(3) 0.1352(3) 0.2600(2) 0.083(2) Uani 1 1 d .
H1 H 0.7343 0.1711 0.2436 0.100 Uiso 1 1 calc R
C2 C 0.7316(3) 0.0571(3) 0.2699(2) 0.098(2) Uani 1 1 d .
H2 H 0.7737 0.0409 0.2601 0.117 Uiso 1 1 calc R
C3 C 0.6945(3) 0.0044(3) 0.2938(2) 0.081(2) Uani 1 1 d .
H3 H 0.7114 -0.0476 0.3023 0.097 Uiso 1 1 calc R
C4 C 0.6305(3) 0.0289(3) 0.30563(18) 0.0625(17) Uani 1 1 d .
H4 H 0.6023 -0.0078 0.3202 0.075 Uiso 1 1 calc R
C5 C 0.6087(2) 0.1083(3) 0.29559(17) 0.0528(15) Uani 1 1 d .
C6 C 0.5448(2) 0.1380(3) 0.31516(16) 0.0521(15) Uani 1 1 d .
H6B H 0.5557 0.1555 0.3481 0.063 Uiso 1 1 calc R
H6A H 0.5127 0.0925 0.3155 0.063 Uiso 1 1 calc R
C7 C 0.4811(2) 0.2699(3) 0.31835(16) 0.0475(14) Uani 1 1 d .
H7 H 0.4528 0.2425 0.3409 0.057 Uiso 1 1 calc R
C8 C 0.5354(2) 0.3223(3) 0.34592(17) 0.0524(15) Uani 1 1 d .
C9 C 0.5304(3) 0.3440(3) 0.39407(19) 0.0749(19) Uani 1 1 d .
H9 H 0.4938 0.3257 0.4104 0.090 Uiso 1 1 calc R
C10 C 0.5809(3) 0.3931(3) 0.4167(2) 0.081(2) Uani 1 1 d .
H10 H 0.5801 0.4056 0.4491 0.098 Uiso 1 1 calc R
C11 C 0.6311(3) 0.4226(3) 0.3915(2) 0.083(2) Uani 1 1 d .
H11A H 0.6634 0.4591 0.4057 0.099 Uiso 1 1 calc R
C12 C 0.6348(3) 0.3984(3) 0.34403(19) 0.0702(18) Uani 1 1 d .
H12 H 0.6705 0.4178 0.3272 0.084 Uiso 1 1 calc R
C13 C 0.4346(2) 0.3175(3) 0.28083(16) 0.0484(14) Uani 1 1 d .
H13 H 0.4634 0.3503 0.2610 0.058 Uiso 1 1 calc R
C14 C 0.3861(2) 0.3733(3) 0.30351(17) 0.0522(15) Uani 1 1 d .
C15 C 0.4064(3) 0.4539(3) 0.3174(2) 0.0712(19) Uani 1 1 d .
H15 H 0.4494 0.4732 0.3107 0.085 Uiso 1 1 calc R
C16 C 0.3645(3) 0.5027(3) 0.3401(3) 0.097(2) Uani 1 1 d .
H16 H 0.3766 0.5568 0.3478 0.116 Uiso 1 1 calc R
C17 C 0.3025(3) 0.4703(3) 0.3518(2) 0.095(2) Uani 1 1 d .
H17 H 0.2742 0.5009 0.3701 0.113 Uiso 1 1 calc R
C18 C 0.2831(3) 0.3935(3) 0.3364(2) 0.0712(19) Uani 1 1 d .
H18 H 0.2396 0.3747 0.3421 0.085 Uiso 1 1 calc R
C19 C 0.4560(2) 0.1834(3) 0.25049(15) 0.0455(14) Uani 1 1 d .
H19 H 0.4359 0.1312 0.2600 0.055 Uiso 1 1 calc R
C20 C 0.4792(2) 0.1739(3) 0.20072(16) 0.0471(14) Uani 1 1 d .
C21 C 0.4448(2) 0.1231(3) 0.16761(17) 0.0550(15) Uani 1 1 d .
H21 H 0.4098 0.0893 0.1768 0.066 Uiso 1 1 calc R
C22 C 0.4619(3) 0.1223(3) 0.12077(18) 0.0657(17) Uani 1 1 d .
H22 H 0.4392 0.0875 0.0983 0.079 Uiso 1 1 calc R
C23 C 0.5127(2) 0.1735(3) 0.10798(18) 0.0646(17) Uani 1 1 d .
H23 H 0.5246 0.1751 0.0765 0.078 Uiso 1 1 calc R
C24 C 0.5456(2) 0.2224(3) 0.14248(17) 0.0620(17) Uani 1 1 d .
H24 H 0.5808 0.2562 0.1337 0.074 Uiso 1 1 calc R
C30 C 0.2440(3) -0.0622(4) 0.57253(18) 0.079(2) Uani 1 1 d .
H30A H 0.2841 -0.0573 0.5953 0.094 Uiso 1 1 calc R
H30B H 0.2095 -0.0241 0.5820 0.094 Uiso 1 1 calc R
C31 C 0.3182(2) 0.0236(3) 0.52329(16) 0.0585(16) Uani 1 1 d .
H31 H 0.3111 0.0649 0.5479 0.070 Uiso 1 1 calc R
C32 C 0.3884(2) -0.0191(3) 0.53463(17) 0.0603(17) Uani 1 1 d .
C33 C 0.4413(3) 0.0173(4) 0.56341(19) 0.081(2) Uani 1 1 d .
H33 H 0.4351 0.0696 0.5759 0.098 Uiso 1 1 calc R
C34 C 0.5026(3) -0.0226(4) 0.57375(19) 0.080(2) Uani 1 1 d .
H34 H 0.5381 0.0015 0.5931 0.096 Uiso 1 1 calc R
C35 C 0.5095(3) -0.0990(4) 0.5544(2) 0.076(2) Uani 1 1 d .
H35 H 0.5507 -0.1273 0.5601 0.092 Uiso 1 1 calc R
C36 C 0.4568(3) -0.1339(4) 0.52717(18) 0.0735(19) Uani 1 1 d .
H36 H 0.4628 -0.1862 0.5147 0.088 Uiso 1 1 calc R
C37 C 0.3067(2) 0.0634(3) 0.47269(16) 0.0489(14) Uani 1 1 d .
H37 H 0.3450 0.0474 0.4542 0.059 Uiso 1 1 calc R
C38 C 0.3035(2) 0.1559(3) 0.47414(16) 0.0522(15) Uani 1 1 d .
C39 C 0.3515(3) 0.2013(3) 0.50193(19) 0.0733(19) Uani 1 1 d .
H39 H 0.3857 0.1748 0.5213 0.088 Uiso 1 1 calc R
C40 C 0.3485(3) 0.2861(4) 0.5009(2) 0.101(2) Uani 1 1 d .
H40 H 0.3810 0.3168 0.5193 0.121 Uiso 1 1 calc R
C41 C 0.2968(4) 0.3259(4) 0.4723(2) 0.107(3) Uani 1 1 d .
H41 H 0.2929 0.3830 0.4720 0.128 Uiso 1 1 calc R
C42 C 0.2519(3) 0.2768(3) 0.4447(2) 0.0749(19) Uani 1 1 d .
H42 H 0.2177 0.3022 0.4247 0.090 Uiso 1 1 calc R
C43 C 0.2064(2) -0.0061(3) 0.49018(17) 0.0554(15) Uani 1 1 d .
H43 H 0.1828 0.0384 0.5058 0.066 Uiso 1 1 calc R
C44 C 0.1571(2) -0.0732(3) 0.47390(18) 0.0629(17) Uani 1 1 d .
C45 C 0.0866(3) -0.0620(4) 0.4739(2) 0.085(2) Uani 1 1 d .
H45 H 0.0687 -0.0116 0.4825 0.102 Uiso 1 1 calc R
C46 C 0.0439(3) -0.1265(4) 0.4610(3) 0.114(3) Uani 1 1 d .
H46 H -0.0034 -0.1205 0.4606 0.137 Uiso 1 1 calc R
C47 C 0.0718(3) -0.2001(4) 0.4486(3) 0.111(3) Uani 1 1 d .
H47 H 0.0440 -0.2441 0.4381 0.134 Uiso 1 1 calc R
C48 C 0.1422(3) -0.2072(4) 0.4521(2) 0.095(2) Uani 1 1 d .
H48 H 0.1614 -0.2586 0.4473 0.114 Uiso 1 1 calc R
C49 C 1.0929(3) 0.4596(4) 0.2544(2) 0.099(2) Uani 1 1 d .
H49 H 1.1290 0.4337 0.2723 0.119 Uiso 1 1 calc R
C50 C 1.0915(4) 0.4598(5) 0.2040(3) 0.130(3) Uani 1 1 d .
H50 H 1.1255 0.4330 0.1887 0.156 Uiso 1 1 calc R
C51 C 1.0390(4) 0.5000(5) 0.1777(3) 0.175(4) Uani 1 1 d .
H51 H 1.0388 0.5058 0.1447 0.210 Uiso 1 1 calc R
C52 C 0.9875(4) 0.5309(5) 0.2021(3) 0.171(4) Uani 1 1 d .
H52 H 0.9480 0.5511 0.1853 0.205 Uiso 1 1 calc R
C53 C 0.9931(3) 0.5324(4) 0.2504(3) 0.115(3) Uani 1 1 d .
C54 C 0.9342(7) 0.5943(16) 0.2613(4) 0.55(2) Uani 1 1 d .
H54A H 0.9472 0.6518 0.2591 0.654 Uiso 1 1 calc R
H54B H 0.8909 0.5838 0.2427 0.654 Uiso 1 1 calc R
C55 C 0.8906(3) 0.5103(2) 0.3194(3) 0.186(5) Uani 1 1 d D
H55 H 0.8488 0.5161 0.2977 0.223 Uiso 1 1 calc R
C56 C 0.9129(3) 0.4141(5) 0.3229(2) 0.109(3) Uani 1 1 d .
C57 C 0.8829(5) 0.3560(5) 0.2942(3) 0.170(4) Uani 1 1 d .
H57 H 0.8425 0.3698 0.2759 0.204 Uiso 1 1 calc R
C58 C 0.9080(6) 0.2771(6) 0.2900(4) 0.226(5) Uani 1 1 d .
H58 H 0.8840 0.2376 0.2712 0.271 Uiso 1 1 calc R
C59 C 0.9704(5) 0.2591(5) 0.3148(3) 0.169(4) Uani 1 1 d .
H59 H 0.9907 0.2076 0.3123 0.203 Uiso 1 1 calc R
C60 C 1.0024(3) 0.3211(4) 0.3440(2) 0.092(2) Uani 1 1 d .
H60 H 1.0439 0.3095 0.3614 0.111 Uiso 1 1 calc R
C61 C 0.9189(4) 0.6279(3) 0.36431(13) 0.266(5) Uani 1 1 d D
H61 H 0.8800 0.6655 0.3660 0.320 Uiso 1 1 calc R
C67 C 0.9406(3) 0.6542(2) 0.31755(19) 0.333(9) Uani 1 1 d D
H67 H 0.9067 0.6872 0.2982 0.400 Uiso 1 1 calc R
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'
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
C62 N17 C66 120.0 . .
C62 N17 Cd7 114.71(15) . .
C66 N17 Cd7 124.99(15) . .
N17 C62 C63 120.0 . .
N17 C62 C61 114.0(4) . .
C63 C62 C61 124.6(3) . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 N17 120.0 . .
C65 C66 H66 120.0 . .
N17 C66 H66 120.0 . .
C25 N7 C29 120.0 . .
C25 N7 Cd3 113.99(19) . .
C29 N7 Cd3 111.52(19) . .
N7 C25 C26 120.0 . .
N7 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 N7 120.0 . .
C28 C29 C30 123.4(3) . .
N7 C29 C30 116.6(3) . .
C68 N18 C72 120.0 . .
C68 N18 Cd7 116.8(2) . .
C72 N18 Cd7 122.8(2) . .
C69 C68 N18 120.0 . .
C69 C68 C67 122.5(3) . .
N18 C68 C67 116.5(3) . .
C70 C69 C68 120.0 . .
C70 C69 H69 120.0 . .
C68 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C71 C72 N18 120.0 . .
C71 C72 H72 120.0 . .
N18 C72 H72 120.0 . .
N6 Cd1 N3 137.39(13) 2_645 2_645
N6 Cd1 N1 88.85(13) 2_645 2_645
N3 Cd1 N1 97.08(14) 2_645 2_645
N6 Cd1 Cl2 121.22(10) 2_645 .
N3 Cd1 Cl2 101.14(10) 2_645 .
N1 Cd1 Cl2 88.64(9) 2_645 .
N6 Cd1 N2 71.79(12) 2_645 2_645
N3 Cd1 N2 71.15(12) 2_645 2_645
N1 Cd1 N2 69.28(12) 2_645 2_645
Cl2 Cd1 N2 154.88(8) . 2_645
N6 Cd1 Cl1 90.97(9) 2_645 .
N3 Cd1 Cl1 88.84(10) 2_645 .
N1 Cd1 Cl1 171.43(10) 2_645 .
Cl2 Cd1 Cl1 84.14(4) . .
N2 Cd1 Cl1 118.72(8) 2_645 .
Cl1 Cd2 Cl6 95.10(4) . .
Cl1 Cd2 Cl7 171.34(4) . .
Cl6 Cd2 Cl7 89.53(4) . .
Cl1 Cd2 Cl2 83.18(4) . .
Cl6 Cd2 Cl2 93.67(4) . .
Cl7 Cd2 Cl2 89.23(4) . .
Cl1 Cd2 Cl5 96.57(4) . .
Cl6 Cd2 Cl5 83.40(4) . .
Cl7 Cd2 Cl5 91.22(4) . .
Cl2 Cd2 Cl5 177.04(4) . .
Cl1 Cd2 Cl3 89.60(4) . .
Cl6 Cd2 Cl3 174.51(4) . .
Cl7 Cd2 Cl3 86.17(4) . .
Cl2 Cd2 Cl3 89.68(4) . .
Cl5 Cd2 Cl3 93.27(4) . .
N9 Cd3 N12 138.56(14) . .
N9 Cd3 N7 94.91(13) . .
N12 Cd3 N7 78.89(12) . .
N9 Cd3 Cl4 107.33(11) . .
N12 Cd3 Cl4 113.76(11) . .
N7 Cd3 Cl4 92.07(10) . .
N9 Cd3 N8 69.47(13) . .
N12 Cd3 N8 69.78(13) . .
N7 Cd3 N8 71.27(12) . .
Cl4 Cd3 N8 162.32(10) . .
N9 Cd3 Cl3 87.45(10) . .
N12 Cd3 Cl3 95.02(10) . .
N7 Cd3 Cl3 173.06(8) . .
Cl4 Cd3 Cl3 93.46(6) . .
N8 Cd3 Cl3 103.62(10) . .
N10 Cd4 Cl8 105.78(10) . .
N10 Cd4 Cl9 96.57(10) . .
Cl8 Cd4 Cl9 100.77(5) . .
N10 Cd4 Cl7 138.26(10) . .
Cl8 Cd4 Cl7 112.82(5) . .
Cl9 Cd4 Cl7 91.42(4) . .
N4 Cd5 Cl6 163.44(9) . .
N4 Cd5 Cl9 90.41(9) . .
Cl6 Cd5 Cl9 106.13(4) . .
N4 Cd5 Cl10 89.80(9) . .
Cl6 Cd5 Cl10 90.94(4) . .
Cl9 Cd5 Cl10 84.66(4) . .
N4 Cd5 Cl5 96.67(9) . .
Cl6 Cd5 Cl5 83.84(4) . .
Cl9 Cd5 Cl5 91.83(4) . .
Cl10 Cd5 Cl5 172.67(4) . .
Cl11 Cd6 Cl12 111.73(5) . .
Cl11 Cd6 Cl13 115.66(6) . .
Cl12 Cd6 Cl13 114.73(6) . .
Cl11 Cd6 Cl10 113.54(5) . .
Cl12 Cd6 Cl10 100.13(5) . .
Cl13 Cd6 Cl10 99.35(6) . .
N17 Cd7 N18 83.30(11) . .
N17 Cd7 N15 104.51(14) . .
N18 Cd7 N15 146.78(15) . .
N17 Cd7 N13 149.82(13) . .
N18 Cd7 N13 80.78(14) . .
N15 Cd7 N13 76.82(16) . .
N17 Cd7 Cl14 98.88(9) . .
N18 Cd7 Cl14 109.22(11) . .
N15 Cd7 Cl14 101.50(12) . .
N13 Cd7 Cl14 110.51(11) . .
N17 Cd7 N14 89.1(2) . .
N18 Cd7 N14 73.45(14) . .
N15 Cd7 N14 74.43(14) . .
N13 Cd7 N14 61.8(2) . .
Cl14 Cd7 N14 171.77(18) . .
Cd2 Cl1 Cd1 94.22(4) . .
Cd1 Cl2 Cd2 98.02(4) . .
Cd3 Cl3 Cd2 153.94(5) . .
Cd2 Cl5 Cd5 93.58(4) . .
Cd5 Cl6 Cd2 96.03(4) . .
Cd4 Cl7 Cd2 108.85(4) . .
Cd4 Cl9 Cd5 108.81(4) . .
Cd6 Cl10 Cd5 118.24(5) . .
C5 N1 C1 116.9(4) . .
C5 N1 Cd1 120.1(3) . 2_655
C1 N1 Cd1 122.4(3) . 2_655
C7 N2 C19 107.3(3) . .
C7 N2 C6 113.3(3) . .
C19 N2 C6 115.2(3) . .
C7 N2 Cd1 101.7(2) . 2_655
C19 N2 Cd1 107.6(2) . 2_655
C6 N2 Cd1 110.7(2) . 2_655
C8 N3 C12 118.1(4) . .
C8 N3 Cd1 119.3(3) . 2_655
C12 N3 Cd1 122.4(3) . 2_655
C14 N4 C18 117.6(4) . .
C14 N4 Cd5 118.2(3) . .
C18 N4 Cd5 123.9(3) . .
C13 N5 C19 107.0(3) . .
C13 N5 H5 126.5 . .
C19 N5 H5 126.5 . .
C24 N6 C20 117.2(4) . .
C24 N6 Cd1 121.8(3) . 2_655
C20 N6 Cd1 120.1(3) . 2_655
C31 N8 C43 104.8(4) . .
C31 N8 C30 113.0(4) . .
C43 N8 C30 114.6(4) . .
C31 N8 Cd3 108.7(3) . .
C43 N8 Cd3 104.8(3) . .
C30 N8 Cd3 110.4(3) . .
C32 N9 C36 117.1(4) . .
C32 N9 Cd3 121.7(3) . .
C36 N9 Cd3 120.6(3) . .
C42 N10 C38 119.3(4) . .
C42 N10 Cd4 120.7(3) . .
C38 N10 Cd4 119.9(3) . .
C37 N11 C43 105.6(3) . .
C37 N11 H11 127.2 . .
C43 N11 H11 127.2 . .
C44 N12 C48 118.5(5) . .
C44 N12 Cd3 118.3(3) . .
C48 N12 Cd3 120.9(4) . .
C49 N13 C53 118.2(6) . .
C49 N13 Cd7 125.5(4) . .
C53 N13 Cd7 116.0(4) . .
C55 N14 C54 119.0(10) . .
C55 N14 C67 130.5(6) . .
C54 N14 C67 80.0(11) . .
C55 N14 Cd7 100.0(5) . .
C54 N14 Cd7 128.0(7) . .
C67 N14 Cd7 100.7(4) . .
C60 N15 C56 119.7(5) . .
C60 N15 Cd7 121.3(4) . .
C56 N15 Cd7 113.4(4) . .
C55 N16 C61 105.7(5) . .
C55 N16 H16A 127.8 . .
C61 N16 H16A 126.6 . .
N1 C1 C2 122.8(5) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 120.0(6) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 118.4(5) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 122.2(4) . .
N1 C5 C6 118.6(4) . .
C4 C5 C6 118.9(4) . .
C5 C6 N2 114.1(4) . .
C5 C6 H6B 108.7 . .
N2 C6 H6B 108.7 . .
C5 C6 H6A 108.7 . .
N2 C6 H6A 108.7 . .
H6B C6 H6A 107.6 . .
N2 C7 C8 112.9(3) . .
N2 C7 C13 100.5(3) . .
C8 C7 C13 114.3(4) . .
N2 C7 H7 109.6 . .
C8 C7 H7 109.6 . .
C13 C7 H7 109.6 . .
N3 C8 C9 122.3(4) . .
N3 C8 C7 115.9(4) . .
C9 C8 C7 121.7(4) . .
C10 C9 C8 118.7(5) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C11 C10 C9 119.4(5) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 119.9(5) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
N3 C12 C11 121.4(5) . .
N3 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
N5 C13 C14 115.9(3) . .
N5 C13 C7 101.4(3) . .
C14 C13 C7 112.0(4) . .
N5 C13 H13 109.1 . .
C14 C13 H13 109.1 . .
C7 C13 H13 109.1 . .
N4 C14 C15 121.0(4) . .
N4 C14 C13 118.6(4) . .
C15 C14 C13 120.3(4) . .
C16 C15 C14 120.6(5) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 118.1(5) . .
C15 C16 H16 121.0 . .
C17 C16 H16 121.0 . .
C18 C17 C16 119.9(6) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.0 . .
N4 C18 C17 122.6(5) . .
N4 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
N2 C19 N5 104.5(3) . .
N2 C19 C20 114.8(3) . .
N5 C19 C20 111.0(3) . .
N2 C19 H19 108.8 . .
N5 C19 H19 108.8 . .
C20 C19 H19 108.8 . .
N6 C20 C21 121.3(4) . .
N6 C20 C19 117.3(4) . .
C21 C20 C19 121.0(4) . .
C20 C21 C22 120.2(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 118.9(5) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C24 118.5(5) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
N6 C24 C23 124.0(5) . .
N6 C24 H24 118.0 . .
C23 C24 H24 118.0 . .
C29 C30 N8 111.3(4) . .
C29 C30 H30A 109.4 . .
N8 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
N8 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
N8 C31 C32 108.5(4) . .
N8 C31 C37 103.3(3) . .
C32 C31 C37 115.4(4) . .
N8 C31 H31 109.8 . .
C32 C31 H31 109.8 . .
C37 C31 H31 109.8 . .
N9 C32 C33 121.3(5) . .
N9 C32 C31 116.5(4) . .
C33 C32 C31 122.1(5) . .
C34 C33 C32 121.1(6) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C35 C34 C33 117.4(5) . .
C35 C34 H34 121.3 . .
C33 C34 H34 121.3 . .
C36 C35 C34 120.5(5) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 N9 122.6(5) . .
C35 C36 H36 118.7 . .
N9 C36 H36 118.7 . .
N11 C37 C38 112.7(4) . .
N11 C37 C31 105.9(4) . .
C38 C37 C31 113.1(4) . .
N11 C37 H37 108.3 . .
C38 C37 H37 108.3 . .
C31 C37 H37 108.3 . .
N10 C38 C39 120.3(4) . .
N10 C38 C37 118.1(4) . .
C39 C38 C37 121.4(4) . .
C40 C39 C38 119.7(5) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.1 . .
C39 C40 C41 120.3(6) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.9 . .
C42 C41 C40 116.8(5) . .
C42 C41 H41 121.6 . .
C40 C41 H41 121.6 . .
N10 C42 C41 123.5(5) . .
N10 C42 H42 118.2 . .
C41 C42 H42 118.3 . .
N11 C43 N8 101.5(3) . .
N11 C43 C44 112.0(4) . .
N8 C43 C44 110.4(4) . .
N11 C43 H43 110.9 . .
N8 C43 H43 110.9 . .
C44 C43 H43 110.9 . .
N12 C44 C45 121.9(5) . .
N12 C44 C43 116.8(4) . .
C45 C44 C43 121.2(5) . .
C46 C45 C44 118.9(6) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C45 C46 C47 119.2(6) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
C46 C47 C48 118.1(6) . .
C46 C47 H47 120.9 . .
C48 C47 H47 120.9 . .
N12 C48 C47 123.0(6) . .
N12 C48 H48 118.5 . .
C47 C48 H48 118.5 . .
N13 C49 C50 121.3(6) . .
N13 C49 H49 119.4 . .
C50 C49 H49 119.4 . .
C51 C50 C49 119.2(7) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C52 C51 C50 117.2(7) . .
C52 C51 H51 121.4 . .
C50 C51 H51 121.4 . .
C53 C52 C51 120.6(7) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
N13 C53 C52 122.9(7) . .
N13 C53 C54 134.6(7) . .
C52 C53 C54 101.9(7) . .
N14 C54 C53 89.9(12) . .
N14 C54 H54A 114.1 . .
C53 C54 H54A 113.8 . .
N14 C54 H54B 113.4 . .
C53 C54 H54B 113.4 . .
H54A C54 H54B 110.8 . .
N16 C55 N14 93.3(6) . .
N16 C55 C56 115.0(6) . .
N14 C55 C56 118.5(5) . .
N16 C55 H55 109.6 . .
N14 C55 H55 109.7 . .
C56 C55 H55 109.7 . .
C57 C56 N15 118.5(7) . .
C57 C56 C55 122.6(6) . .
N15 C56 C55 116.8(5) . .
C56 C57 C58 124.2(8) . .
C56 C57 H57 117.9 . .
C58 C57 H57 117.9 . .
C59 C58 C57 117.3(8) . .
C59 C58 H58 121.4 . .
C57 C58 H58 121.4 . .
C58 C59 C60 118.0(8) . .
C58 C59 H59 121.0 . .
C60 C59 H59 121.0 . .
N15 C60 C59 122.1(6) . .
N15 C60 H60 119.0 . .
C59 C60 H60 118.9 . .
N16 C61 C67 115.9(4) . .
N16 C61 C62 90.9(4) . .
C67 C61 C62 145.6(6) . .
N16 C61 H61 98.5 . .
C67 C61 H61 98.6 . .
C62 C61 H61 98.2 . .
C61 C67 N14 81.7(5) . .
C61 C67 C68 104.2(5) . .
N14 C67 C68 121.3(4) . .
C61 C67 H67 114.3 . .
N14 C67 H67 114.9 . .
C68 C67 H67 114.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N17 C62 1.3900 .
N17 C66 1.3900 .
N17 Cd7 2.334(3) .
C62 C63 1.3900 .
C62 C61 1.518(5) .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 C65 1.3900 .
C64 H64 0.9300 .
C65 C66 1.3900 .
C65 H65 0.9300 .
C66 H66 0.9300 .
N7 C25 1.3900 .
N7 C29 1.3900 .
N7 Cd3 2.442(3) .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.453(7) .
N18 C68 1.3900 .
N18 C72 1.3900 .
N18 Cd7 2.310(4) .
C68 C69 1.3900 .
C68 C67 1.566(6) .
C69 C70 1.3900 .
C69 H69 0.9300 .
C70 C71 1.3900 .
C70 H70 0.9300 .
C71 C72 1.3900 .
C71 H71 0.9300 .
C72 H72 0.9300 .
Cd1 N6 2.299(4) 2_645
Cd1 N3 2.304(4) 2_645
Cd1 N1 2.411(4) 2_645
Cd1 Cl2 2.5150(12) .
Cd1 N2 2.547(3) 2_645
Cd1 Cl1 2.7049(12) .
Cd2 Cl1 2.6202(12) .
Cd2 Cl6 2.6298(12) .
Cd2 Cl7 2.6380(12) .
Cd2 Cl2 2.6527(13) .
Cd2 Cl5 2.6582(12) .
Cd2 Cl3 2.6994(13) .
Cd3 N9 2.293(4) .
Cd3 N12 2.356(4) .
Cd3 Cl4 2.4530(18) .
Cd3 N8 2.493(4) .
Cd3 Cl3 2.6982(14) .
Cd4 N10 2.311(4) .
Cd4 Cl8 2.4441(14) .
Cd4 Cl9 2.5612(13) .
Cd4 Cl7 2.5738(13) .
Cd5 N4 2.395(4) .
Cd5 Cl6 2.5949(13) .
Cd5 Cl9 2.5974(12) .
Cd5 Cl10 2.6499(14) .
Cd5 Cl5 2.6700(11) .
Cd6 Cl11 2.4409(16) .
Cd6 Cl12 2.4431(14) .
Cd6 Cl13 2.4505(17) .
Cd6 Cl10 2.5288(15) .
Cd7 N15 2.341(5) .
Cd7 N13 2.425(5) .
Cd7 Cl14 2.4340(16) .
Cd7 N14 2.629(7) .
N1 C5 1.338(6) .
N1 C1 1.347(6) .
N1 Cd1 2.411(4) 2_655
N2 C7 1.477(6) .
N2 C19 1.477(5) .
N2 C6 1.496(5) .
N2 Cd1 2.547(3) 2_655
N3 C8 1.323(6) .
N3 C12 1.369(6) .
N3 Cd1 2.304(4) 2_655
N4 C14 1.342(6) .
N4 C18 1.354(6) .
N5 C13 1.471(5) .
N5 C19 1.498(5) .
N5 H5 0.8600 .
N6 C24 1.343(6) .
N6 C20 1.360(6) .
N6 Cd1 2.299(4) 2_655
N8 C31 1.483(6) .
N8 C43 1.483(6) .
N8 C30 1.522(6) .
N9 C32 1.332(7) .
N9 C36 1.379(6) .
N10 C42 1.344(6) .
N10 C38 1.354(6) .
N11 C37 1.463(5) .
N11 C43 1.487(6) .
N11 H11 0.8600 .
N12 C44 1.318(6) .
N12 C48 1.326(7) .
N13 C49 1.326(8) .
N13 C53 1.327(7) .
N14 C55 1.318(7) .
N14 C54 1.398(16) .
N14 C67 1.473(5) .
N15 C60 1.347(7) .
N15 C56 1.369(7) .
N16 C55 1.437(11) .
N16 C61 1.484(9) .
N16 H16A 0.8600 .
C1 C2 1.374(8) .
C1 H1 0.9300 .
C2 C3 1.337(8) .
C2 H2 0.9300 .
C3 C4 1.378(7) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C4 H4 0.9300 .
C5 C6 1.486(6) .
C6 H6B 0.9700 .
C6 H6A 0.9700 .
C7 C8 1.520(6) .
C7 C13 1.537(6) .
C7 H7 0.9800 .
C8 C9 1.404(7) .
C9 C10 1.379(8) .
C9 H9 0.9300 .
C10 C11 1.346(8) .
C10 H10 0.9300 .
C11 C12 1.392(8) .
C11 H11A 0.9300 .
C12 H12 0.9300 .
C13 C14 1.493(6) .
C13 H13 0.9800 .
C14 C15 1.413(7) .
C15 C16 1.339(8) .
C15 H15 0.9300 .
C16 C17 1.386(8) .
C16 H16 0.9300 .
C17 C18 1.363(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.509(6) .
C19 H19 0.9800 .
C20 C21 1.373(6) .
C21 C22 1.380(7) .
C21 H21 0.9300 .
C22 C23 1.367(7) .
C22 H22 0.9300 .
C23 C24 1.368(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.548(7) .
C31 C37 1.555(6) .
C31 H31 0.9800 .
C32 C33 1.388(7) .
C33 C34 1.372(8) .
C33 H33 0.9300 .
C34 C35 1.365(8) .
C34 H34 0.9300 .
C35 C36 1.353(7) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.504(6) .
C37 H37 0.9800 .
C38 C39 1.380(7) .
C39 C40 1.379(8) .
C39 H39 0.9300 .
C40 C41 1.392(9) .
C40 H40 0.9300 .
C41 C42 1.375(8) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.500(7) .
C43 H43 0.9800 .
C44 C45 1.390(7) .
C45 C46 1.368(8) .
C45 H45 0.9300 .
C46 C47 1.371(9) .
C46 H46 0.9300 .
C47 C48 1.376(9) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.406(9) .
C49 H49 0.9300 .
C50 C51 1.375(10) .
C50 H50 0.9300 .
C51 C52 1.360(12) .
C51 H51 0.9300 .
C52 C53 1.346(11) .
C52 H52 0.9300 .
C53 C54 1.58(2) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.622(8) .
C55 H55 0.9800 .
C56 C57 1.343(10) .
C57 C58 1.382(13) .
C57 H57 0.9300 .
C58 C59 1.383(13) .
C58 H58 0.9300 .
C59 C60 1.409(10) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C67 1.472(6) .
C61 H61 0.9800 .
C67 H67 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11 Cl7 0.86 2.48 3.336(4) 171.1 .
N5 H5 Cl10 0.86 2.87 3.705(3) 164.7 .
N16 H16A Cl11 0.86 2.96 3.415(7) 114.7 2_655
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
C66 N17 C62 C63 0.0 .
Cd7 N17 C62 C63 -174.02(16) .
C66 N17 C62 C61 167.1(3) .
Cd7 N17 C62 C61 -6.9(3) .
N17 C62 C63 C64 0.0 .
C61 C62 C63 C64 -165.7(4) .
C62 C63 C64 C65 0.0 .
C63 C64 C65 C66 0.0 .
C64 C65 C66 N17 0.0 .
C62 N17 C66 C65 0.0 .
Cd7 N17 C66 C65 173.37(17) .
C29 N7 C25 C26 0.0 .
Cd3 N7 C25 C26 -136.10(19) .
N7 C25 C26 C27 0.0 .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C27 C28 C29 N7 0.0 .
C27 C28 C29 C30 -179.7(4) .
C25 N7 C29 C28 0.0 .
Cd3 N7 C29 C28 137.08(19) .
C25 N7 C29 C30 179.7(4) .
Cd3 N7 C29 C30 -43.2(4) .
C72 N18 C68 C69 0.0 .
Cd7 N18 C68 C69 173.21(19) .
C72 N18 C68 C67 168.9(5) .
Cd7 N18 C68 C67 -17.9(4) .
N18 C68 C69 C70 0.0 .
C67 C68 C69 C70 -168.2(5) .
C68 C69 C70 C71 0.0 .
C69 C70 C71 C72 0.0 .
C70 C71 C72 N18 0.0 .
C68 N18 C72 C71 0.0 .
Cd7 N18 C72 C71 -172.8(2) .
C25 N7 Cd3 N9 -136.76(19) .
C29 N7 Cd3 N9 83.44(19) .
C25 N7 Cd3 N12 84.6(2) .
C29 N7 Cd3 N12 -55.14(19) .
C25 N7 Cd3 Cl4 -29.17(18) .
C29 N7 Cd3 Cl4 -168.96(17) .
C25 N7 Cd3 N8 156.9(2) .
C29 N7 Cd3 N8 17.08(18) .
C25 N7 Cd3 Cl3 113.6(7) .
C29 N7 Cd3 Cl3 -26.2(8) .
C62 N17 Cd7 N18 69.58(17) .
C66 N17 Cd7 N18 -104.10(19) .
C62 N17 Cd7 N15 -77.53(18) .
C66 N17 Cd7 N15 108.80(19) .
C62 N17 Cd7 N13 11.1(3) .
C66 N17 Cd7 N13 -162.6(3) .
C62 N17 Cd7 Cl14 178.06(14) .
C66 N17 Cd7 Cl14 4.39(17) .
C62 N17 Cd7 N14 -3.86(17) .
C66 N17 Cd7 N14 -177.54(19) .
C68 N18 Cd7 N17 -65.8(2) .
C72 N18 Cd7 N17 107.1(3) .
C68 N18 Cd7 N15 40.5(3) .
C72 N18 Cd7 N15 -146.5(3) .
C68 N18 Cd7 N13 88.4(2) .
C72 N18 Cd7 N13 -98.6(3) .
C68 N18 Cd7 Cl14 -163.0(2) .
C72 N18 Cd7 Cl14 10.0(3) .
C68 N18 Cd7 N14 25.2(3) .
C72 N18 Cd7 N14 -161.8(3) .
Cl6 Cd2 Cl1 Cd1 -97.88(4) .
Cl7 Cd2 Cl1 Cd1 24.2(3) .
Cl2 Cd2 Cl1 Cd1 -4.78(4) .
Cl5 Cd2 Cl1 Cd1 178.20(4) .
Cl3 Cd2 Cl1 Cd1 84.95(4) .
N6 Cd1 Cl1 Cd2 -116.27(10) 2_645
N3 Cd1 Cl1 Cd2 106.35(9) 2_645
N1 Cd1 Cl1 Cd2 -27.6(7) 2_645
Cl2 Cd1 Cl1 Cd2 5.03(4) .
N2 Cd1 Cl1 Cd2 174.04(9) 2_645
N6 Cd1 Cl2 Cd2 82.57(11) 2_645
N3 Cd1 Cl2 Cd2 -92.66(10) 2_645
N1 Cd1 Cl2 Cd2 170.39(10) 2_645
N2 Cd1 Cl2 Cd2 -161.8(2) 2_645
Cl1 Cd1 Cl2 Cd2 -5.00(4) .
Cl1 Cd2 Cl2 Cd1 5.17(5) .
Cl6 Cd2 Cl2 Cd1 99.88(5) .
Cl7 Cd2 Cl2 Cd1 -170.64(5) .
Cl5 Cd2 Cl2 Cd1 90.6(7) .
Cl3 Cd2 Cl2 Cd1 -84.46(5) .
N9 Cd3 Cl3 Cd2 -122.13(16) .
N12 Cd3 Cl3 Cd2 16.41(16) .
N7 Cd3 Cl3 Cd2 -12.1(8) .
Cl4 Cd3 Cl3 Cd2 130.65(13) .
N8 Cd3 Cl3 Cd2 -53.97(15) .
Cl1 Cd2 Cl3 Cd3 -178.88(12) .
Cl6 Cd2 Cl3 Cd3 32.0(5) .
Cl7 Cd2 Cl3 Cd3 -6.45(12) .
Cl2 Cd2 Cl3 Cd3 -95.70(12) .
Cl5 Cd2 Cl3 Cd3 84.56(12) .
Cl1 Cd2 Cl5 Cd5 107.57(4) .
Cl6 Cd2 Cl5 Cd5 13.17(4) .
Cl7 Cd2 Cl5 Cd5 -76.22(4) .
Cl2 Cd2 Cl5 Cd5 22.5(7) .
Cl3 Cd2 Cl5 Cd5 -162.45(4) .
N4 Cd5 Cl5 Cd2 -176.68(9) .
Cl6 Cd5 Cl5 Cd2 -13.33(4) .
Cl9 Cd5 Cl5 Cd2 92.70(4) .
Cl10 Cd5 Cl5 Cd2 31.5(3) .
N4 Cd5 Cl6 Cd2 106.2(3) .
Cl9 Cd5 Cl6 Cd2 -76.60(4) .
Cl10 Cd5 Cl6 Cd2 -161.31(4) .
Cl5 Cd5 Cl6 Cd2 13.53(4) .
Cl1 Cd2 Cl6 Cd5 -109.65(4) .
Cl7 Cd2 Cl6 Cd5 77.68(4) .
Cl2 Cd2 Cl6 Cd5 166.88(4) .
Cl5 Cd2 Cl6 Cd5 -13.60(4) .
Cl3 Cd2 Cl6 Cd5 39.3(4) .
N10 Cd4 Cl7 Cd2 -20.62(16) .
Cl8 Cd4 Cl7 Cd2 -176.77(5) .
Cl9 Cd4 Cl7 Cd2 80.91(5) .
Cl1 Cd2 Cl7 Cd4 144.3(3) .
Cl6 Cd2 Cl7 Cd4 -93.20(5) .
Cl2 Cd2 Cl7 Cd4 173.12(5) .
Cl5 Cd2 Cl7 Cd4 -9.81(5) .
Cl3 Cd2 Cl7 Cd4 83.39(5) .
N10 Cd4 Cl9 Cd5 75.44(10) .
Cl8 Cd4 Cl9 Cd5 -177.07(5) .
Cl7 Cd4 Cl9 Cd5 -63.51(5) .
N4 Cd5 Cl9 Cd4 -109.18(9) .
Cl6 Cd5 Cl9 Cd4 71.62(5) .
Cl10 Cd5 Cl9 Cd4 161.06(5) .
Cl5 Cd5 Cl9 Cd4 -12.49(5) .
Cl11 Cd6 Cl10 Cd5 58.82(7) .
Cl12 Cd6 Cl10 Cd5 -60.38(7) .
Cl13 Cd6 Cl10 Cd5 -177.77(7) .
N4 Cd5 Cl10 Cd6 111.80(10) .
Cl6 Cd5 Cl10 Cd6 -51.66(6) .
Cl9 Cd5 Cl10 Cd6 -157.77(6) .
Cl5 Cd5 Cl10 Cd6 -96.1(3) .
Cl6 Cd5 N4 C14 -4.0(5) .
Cl9 Cd5 N4 C14 178.7(3) .
Cl10 Cd5 N4 C14 -96.6(3) .
Cl5 Cd5 N4 C14 86.8(3) .
Cl6 Cd5 N4 C18 169.9(3) .
Cl9 Cd5 N4 C18 -7.4(4) .
Cl10 Cd5 N4 C18 77.3(4) .
Cl5 Cd5 N4 C18 -99.3(4) .
N9 Cd3 N8 C31 29.3(3) .
N12 Cd3 N8 C31 -143.1(3) .
N7 Cd3 N8 C31 132.2(3) .
Cl4 Cd3 N8 C31 111.9(4) .
Cl3 Cd3 N8 C31 -52.7(3) .
N9 Cd3 N8 C43 140.9(3) .
N12 Cd3 N8 C43 -31.5(3) .
N7 Cd3 N8 C43 -116.2(3) .
Cl4 Cd3 N8 C43 -136.5(3) .
Cl3 Cd3 N8 C43 58.9(3) .
N9 Cd3 N8 C30 -95.2(3) .
N12 Cd3 N8 C30 92.4(3) .
N7 Cd3 N8 C30 7.7(3) .
Cl4 Cd3 N8 C30 -12.6(5) .
Cl3 Cd3 N8 C30 -177.2(3) .
N12 Cd3 N9 C32 -1.1(5) .
N7 Cd3 N9 C32 -79.8(4) .
Cl4 Cd3 N9 C32 -173.6(3) .
N8 Cd3 N9 C32 -11.9(4) .
Cl3 Cd3 N9 C32 93.6(4) .
N12 Cd3 N9 C36 170.6(3) .
N7 Cd3 N9 C36 91.8(4) .
Cl4 Cd3 N9 C36 -1.9(4) .
N8 Cd3 N9 C36 159.7(4) .
Cl3 Cd3 N9 C36 -94.7(4) .
Cl8 Cd4 N10 C42 -69.1(4) .
Cl9 Cd4 N10 C42 34.1(4) .
Cl7 Cd4 N10 C42 133.7(4) .
Cl8 Cd4 N10 C38 114.5(3) .
Cl9 Cd4 N10 C38 -142.3(3) .
Cl7 Cd4 N10 C38 -42.7(4) .
N9 Cd3 N12 C44 1.6(5) .
N7 Cd3 N12 C44 86.4(4) .
Cl4 Cd3 N12 C44 173.8(3) .
N8 Cd3 N12 C44 12.5(4) .
Cl3 Cd3 N12 C44 -90.2(4) .
N9 Cd3 N12 C48 -161.1(4) .
N7 Cd3 N12 C48 -76.3(4) .
Cl4 Cd3 N12 C48 11.0(5) .
N8 Cd3 N12 C48 -150.3(5) .
Cl3 Cd3 N12 C48 107.0(4) .
N17 Cd7 N13 C49 165.0(4) .
N18 Cd7 N13 C49 106.0(5) .
N15 Cd7 N13 C49 -98.7(5) .
Cl14 Cd7 N13 C49 -1.2(5) .
N14 Cd7 N13 C49 -177.9(5) .
N17 Cd7 N13 C53 -8.3(6) .
N18 Cd7 N13 C53 -67.4(4) .
N15 Cd7 N13 C53 87.9(4) .
Cl14 Cd7 N13 C53 -174.5(4) .
N14 Cd7 N13 C53 8.7(4) .
N17 Cd7 N14 C55 -78.6(5) .
N18 Cd7 N14 C55 -161.9(6) .
N15 Cd7 N14 C55 26.7(5) .
N13 Cd7 N14 C55 109.9(5) .
Cl14 Cd7 N14 C55 88.0(13) .
N17 Cd7 N14 C54 141.7(13) .
N18 Cd7 N14 C54 58.4(13) .
N15 Cd7 N14 C54 -113.0(14) .
N13 Cd7 N14 C54 -29.9(13) .
Cl14 Cd7 N14 C54 -51.7(16) .
N17 Cd7 N14 C67 56.1(4) .
N18 Cd7 N14 C67 -27.1(4) .
N15 Cd7 N14 C67 161.5(5) .
N13 Cd7 N14 C67 -115.4(5) .
Cl14 Cd7 N14 C67 -137.3(7) .
N17 Cd7 N15 C60 -127.5(4) .
N18 Cd7 N15 C60 132.5(4) .
N13 Cd7 N15 C60 83.6(5) .
Cl14 Cd7 N15 C60 -25.0(5) .
N14 Cd7 N15 C60 147.6(5) .
N17 Cd7 N15 C56 79.2(4) .
N18 Cd7 N15 C56 -20.9(6) .
N13 Cd7 N15 C56 -69.7(4) .
Cl14 Cd7 N15 C56 -178.4(4) .
N14 Cd7 N15 C56 -5.7(5) .
C5 N1 C1 C2 -1.0(8) .
Cd1 N1 C1 C2 -172.1(5) 2_655
N1 C1 C2 C3 -0.8(10) .
C1 C2 C3 C4 3.5(9) .
C2 C3 C4 C5 -4.5(8) .
C1 N1 C5 C4 -0.1(7) .
Cd1 N1 C5 C4 171.2(4) 2_655
C1 N1 C5 C6 173.3(4) .
Cd1 N1 C5 C6 -15.3(6) 2_655
C3 C4 C5 N1 2.9(8) .
C3 C4 C5 C6 -170.5(5) .
N1 C5 C6 N2 30.0(6) .
C4 C5 C6 N2 -156.3(4) .
C7 N2 C6 C5 -141.6(4) .
C19 N2 C6 C5 94.2(4) .
Cd1 N2 C6 C5 -28.1(4) 2_655
C19 N2 C7 C8 -159.2(4) .
C6 N2 C7 C8 72.4(4) .
Cd1 N2 C7 C8 -46.4(4) 2_655
C19 N2 C7 C13 -37.0(4) .
C6 N2 C7 C13 -165.3(3) .
Cd1 N2 C7 C13 75.8(3) 2_655
C12 N3 C8 C9 -3.3(7) .
Cd1 N3 C8 C9 171.3(4) 2_655
C12 N3 C8 C7 176.0(4) .
Cd1 N3 C8 C7 -9.4(5) 2_655
N2 C7 C8 N3 41.9(5) .
C13 C7 C8 N3 -72.2(5) .
N2 C7 C8 C9 -138.8(4) .
C13 C7 C8 C9 107.1(5) .
N3 C8 C9 C10 0.4(8) .
C7 C8 C9 C10 -178.8(5) .
C8 C9 C10 C11 3.8(8) .
C9 C10 C11 C12 -4.9(9) .
C8 N3 C12 C11 2.2(7) .
Cd1 N3 C12 C11 -172.3(4) 2_655
C10 C11 C12 N3 2.0(8) .
C19 N5 C13 C14 -156.0(4) .
C19 N5 C13 C7 -34.4(4) .
N2 C7 C13 N5 43.1(4) .
C8 C7 C13 N5 164.4(4) .
N2 C7 C13 C14 167.3(3) .
C8 C7 C13 C14 -71.5(5) .
C18 N4 C14 C15 0.4(7) .
Cd5 N4 C14 C15 174.7(4) .
C18 N4 C14 C13 176.1(4) .
Cd5 N4 C14 C13 -9.6(5) .
N5 C13 C14 N4 26.6(6) .
C7 C13 C14 N4 -89.1(5) .
N5 C13 C14 C15 -157.8(4) .
C7 C13 C14 C15 86.6(5) .
N4 C14 C15 C16 -0.8(8) .
C13 C14 C15 C16 -176.4(5) .
C14 C15 C16 C17 3.5(9) .
C15 C16 C17 C18 -5.9(10) .
C14 N4 C18 C17 -3.0(7) .
Cd5 N4 C18 C17 -176.9(4) .
C16 C17 C18 N4 5.8(9) .
C7 N2 C19 N5 16.4(4) .
C6 N2 C19 N5 143.7(3) .
Cd1 N2 C19 N5 -92.3(3) 2_655
C7 N2 C19 C20 138.2(4) .
C6 N2 C19 C20 -94.5(4) .
Cd1 N2 C19 C20 29.5(4) 2_655
C13 N5 C19 N2 12.2(4) .
C13 N5 C19 C20 -112.1(4) .
C24 N6 C20 C21 -0.5(6) .
Cd1 N6 C20 C21 -170.1(3) 2_655
C24 N6 C20 C19 -172.9(4) .
Cd1 N6 C20 C19 17.5(5) 2_655
N2 C19 C20 N6 -33.1(5) .
N5 C19 C20 N6 85.1(4) .
N2 C19 C20 C21 154.4(4) .
N5 C19 C20 C21 -87.4(5) .
N6 C20 C21 C22 0.5(7) .
C19 C20 C21 C22 172.7(4) .
C20 C21 C22 C23 -1.0(7) .
C21 C22 C23 C24 1.4(7) .
C20 N6 C24 C23 0.9(7) .
Cd1 N6 C24 C23 170.4(4) 2_655
C22 C23 C24 N6 -1.4(8) .
C28 C29 C30 N8 -129.0(3) .
N7 C29 C30 N8 51.3(5) .
C31 N8 C30 C29 -153.0(4) .
C43 N8 C30 C29 87.1(5) .
Cd3 N8 C30 C29 -31.0(5) .
C43 N8 C31 C32 -153.3(4) .
C30 N8 C31 C32 81.3(5) .
Cd3 N8 C31 C32 -41.7(4) .
C43 N8 C31 C37 -30.4(4) .
C30 N8 C31 C37 -155.8(4) .
Cd3 N8 C31 C37 81.3(3) .
C36 N9 C32 C33 -2.7(7) .
Cd3 N9 C32 C33 169.3(4) .
C36 N9 C32 C31 -179.6(4) .
Cd3 N9 C32 C31 -7.7(6) .
N8 C31 C32 N9 34.7(6) .
C37 C31 C32 N9 -80.5(6) .
N8 C31 C32 C33 -142.3(5) .
C37 C31 C32 C33 102.5(6) .
N9 C32 C33 C34 1.8(8) .
C31 C32 C33 C34 178.6(5) .
C32 C33 C34 C35 0.3(8) .
C33 C34 C35 C36 -1.5(9) .
C34 C35 C36 N9 0.6(9) .
C32 N9 C36 C35 1.5(8) .
Cd3 N9 C36 C35 -170.5(4) .
C43 N11 C37 C38 -103.4(4) .
C43 N11 C37 C31 20.8(4) .
N8 C31 C37 N11 5.8(5) .
C32 C31 C37 N11 124.0(4) .
N8 C31 C37 C38 129.7(4) .
C32 C31 C37 C38 -112.1(5) .
C42 N10 C38 C39 -2.8(7) .
Cd4 N10 C38 C39 173.7(4) .
C42 N10 C38 C37 -178.4(4) .
Cd4 N10 C38 C37 -2.0(5) .
N11 C37 C38 N10 -17.2(6) .
C31 C37 C38 N10 -137.3(4) .
N11 C37 C38 C39 167.2(4) .
C31 C37 C38 C39 47.1(6) .
N10 C38 C39 C40 1.9(8) .
C37 C38 C39 C40 177.4(5) .
C38 C39 C40 C41 0.8(9) .
C39 C40 C41 C42 -2.4(10) .
C38 N10 C42 C41 1.0(8) .
Cd4 N10 C42 C41 -175.4(5) .
C40 C41 C42 N10 1.5(10) .
C37 N11 C43 N8 -39.4(4) .
C37 N11 C43 C44 -157.3(4) .
C31 N8 C43 N11 43.4(4) .
C30 N8 C43 N11 167.8(4) .
Cd3 N8 C43 N11 -71.0(3) .
C31 N8 C43 C44 162.3(4) .
C30 N8 C43 C44 -73.3(5) .
Cd3 N8 C43 C44 47.9(4) .
C48 N12 C44 C45 -2.9(8) .
Cd3 N12 C44 C45 -166.0(4) .
C48 N12 C44 C43 173.5(5) .
Cd3 N12 C44 C43 10.4(6) .
N11 C43 C44 N12 70.5(5) .
N8 C43 C44 N12 -41.9(6) .
N11 C43 C44 C45 -113.1(5) .
N8 C43 C44 C45 134.5(5) .
N12 C44 C45 C46 -0.5(9) .
C43 C44 C45 C46 -176.8(6) .
C44 C45 C46 C47 0.2(10) .
C45 C46 C47 C48 3.4(11) .
C44 N12 C48 C47 6.8(9) .
Cd3 N12 C48 C47 169.5(5) .
C46 C47 C48 N12 -7.1(11) .
C53 N13 C49 C50 -0.3(9) .
Cd7 N13 C49 C50 -173.5(5) .
N13 C49 C50 C51 1.8(11) .
C49 C50 C51 C52 -6.2(12) .
C50 C51 C52 C53 9.5(12) .
C49 N13 C53 C52 3.7(10) .
Cd7 N13 C53 C52 177.6(6) .
C49 N13 C53 C54 -166.5(13) .
Cd7 N13 C53 C54 7.4(14) .
C51 C52 C53 N13 -8.6(12) .
C51 C52 C53 C54 164.3(11) .
C55 N14 C54 C53 -99.2(8) .
C67 N14 C54 C53 129.9(9) .
Cd7 N14 C54 C53 34.1(16) .
N13 C53 C54 N14 -26.0(18) .
C52 C53 C54 N14 162.4(9) .
C61 N16 C55 N14 8.6(6) .
C61 N16 C55 C56 132.2(6) .
C54 N14 C55 N16 -138.6(11) .
C67 N14 C55 N16 -36.4(10) .
Cd7 N14 C55 N16 77.0(4) .
C54 N14 C55 C56 100.6(12) .
C67 N14 C55 C56 -157.2(7) .
Cd7 N14 C55 C56 -43.8(8) .
C60 N15 C56 C57 -3.1(10) .
Cd7 N15 C56 C57 150.8(6) .
C60 N15 C56 C55 -167.3(6) .
Cd7 N15 C56 C55 -13.5(7) .
N16 C55 C56 C57 133.2(8) .
N14 C55 C56 C57 -117.9(9) .
N16 C55 C56 N15 -63.3(8) .
N14 C55 C56 N15 45.6(10) .
N15 C56 C57 C58 4.6(13) .
C55 C56 C57 C58 167.9(9) .
C56 C57 C58 C59 -4.3(16) .
C57 C58 C59 C60 2.5(14) .
C56 N15 C60 C59 1.6(10) .
Cd7 N15 C60 C59 -150.2(6) .
C58 C59 C60 N15 -1.3(12) .
C55 N16 C61 C67 13.6(8) .
C55 N16 C61 C62 -144.1(5) .
N17 C62 C61 N16 87.3(5) .
C63 C62 C61 N16 -106.2(4) .
N17 C62 C61 C67 -55.5(9) .
C63 C62 C61 C67 110.9(9) .
N16 C61 C67 N14 -25.0(6) .
C62 C61 C67 N14 112.9(9) .
N16 C61 C67 C68 -145.3(6) .
C62 C61 C67 C68 -7.4(10) .
C55 N14 C67 C61 41.5(10) .
C54 N14 C67 C61 161.2(7) .
Cd7 N14 C67 C61 -71.7(4) .
C55 N14 C67 C68 143.1(8) .
C54 N14 C67 C68 -97.2(8) .
Cd7 N14 C67 C68 29.9(7) .
C69 C68 C67 C61 -115.3(4) .
N18 C68 C67 C61 76.2(5) .
C69 C68 C67 N14 155.9(6) .
N18 C68 C67 N14 -12.7(8) .
