#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/97/7219763.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_7219763
loop_
_publ_author_name
'Zheng, Zhi-Peng'
'Wei, Qin'
'Yin, Wen-Xia'
'Wan, Lin-Tao'
'Huang, Xia'
'Yu, Ying'
'Cai, Prof. Yue-Peng'
_publ_section_title
;
 Two Schiff base ligands for distiguishing ZnII/CdIIsensing --- effect of
 substituent on fluorecent sensing
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00987A
_journal_year                    2015
_chemical_formula_sum            'C79 H71 Cd5 Cl4 N12 O7.5'
_chemical_formula_weight         2012.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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
;
2014-08-29 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.272(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1807(10)
_cell_length_b                   14.3707(7)
_cell_length_c                   29.3758(12)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.17
_cell_volume                     7938.9(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38452
_diffrn_reflns_theta_full        24.58
_diffrn_reflns_theta_max         24.58
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3988
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+10.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                9050
_reflns_number_total             13295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00987a2.cif
_cod_data_source_block           CCDC1015694
_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 3105 2015-03-04 15:46:00Z robertas 

2018-07-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C158 H142 Cd10 Cl8 N24 O15'
_cod_original_formula_weight         4024.56
_cod_original_formula_units_Z            2
_cod_original_cell_volume        7938.9(6)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7219763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Cd1 Cd 0.5000 0.02623(3) 0.2500 0.03941(14) Uani 1 2 d S
Cd2 Cd 0.5000 -0.22697(4) 0.2500 0.05020(16) Uani 1 2 d S
Cd3 Cd 0.41130(2) 0.14899(3) 0.137886(14) 0.04973(12) Uani 1 1 d .
Cd4 Cd 0.0000 0.93640(3) 0.2500 0.03725(13) Uani 1 2 d S
Cd5 Cd 0.0000 1.18834(4) 0.2500 0.05291(17) Uani 1 2 d S
Cd6 Cd 0.09867(2) 0.81832(3) 0.361929(14) 0.04643(12) Uani 1 1 d .
Cd7 Cd 0.24280(2) 0.38510(3) 0.474011(17) 0.06365(14) Uani 1 1 d .
Cl1 Cl 0.34397(12) 0.45809(16) 0.53915(8) 0.1216(8) Uani 1 1 d .
Cl2 Cl 0.24702(11) 0.21712(12) 0.49053(7) 0.1010(7) Uani 1 1 d .
Cl3 Cl 0.13220(10) 0.44929(13) 0.47723(7) 0.0876(6) Uani 1 1 d .
Cl4 Cl 0.25204(12) 0.41732(13) 0.39455(7) 0.0958(6) Uani 1 1 d .
O1 O 0.42719(18) -0.1036(2) 0.22647(12) 0.0484(9) Uani 1 1 d .
O2 O 0.48549(18) 0.0277(2) 0.16878(12) 0.0480(9) Uani 1 1 d .
O3 O 0.42160(18) 0.1491(2) 0.21662(12) 0.0482(9) Uani 1 1 d .
O4 O -0.07371(17) 1.0647(2) 0.23078(12) 0.0458(9) Uani 1 1 d .
O5 O 0.01969(18) 0.9360(2) 0.33173(12) 0.0459(9) Uani 1 1 d .
O6 O 0.07885(18) 0.8139(2) 0.28170(12) 0.0440(9) Uani 1 1 d .
O7 O 0.2271(8) 0.5561(9) 0.1212(7) 0.349(10) Uani 1 1 d .
H7A H 0.2179 0.5868 0.0962 0.523 Uiso 1 1 d R
O8 O 0.5000 0.5000 0.0000 0.293(8) Uani 1 2 d S
N1 N 0.5729(3) -0.3162(3) 0.2151(2) 0.0684(15) Uani 1 1 d .
N2 N 0.4298(3) -0.2779(3) 0.17471(18) 0.0617(14) Uani 1 1 d .
N3 N 0.2955(2) 0.2120(3) 0.08780(18) 0.0648(14) Uani 1 1 d .
N4 N 0.3413(2) 0.0323(3) 0.09389(16) 0.0528(12) Uani 1 1 d .
N5 N 0.4822(3) 0.1935(4) 0.09149(18) 0.0620(14) Uani 1 1 d .
N6 N 0.4482(3) 0.2991(3) 0.15755(19) 0.0605(14) Uani 1 1 d .
N7 N 0.0614(3) 1.2827(4) 0.2085(2) 0.0752(16) Uani 1 1 d .
N8 N -0.0802(3) 1.2385(3) 0.17683(18) 0.0588(13) Uani 1 1 d .
N9 N 0.2196(2) 0.7651(3) 0.40872(16) 0.0556(13) Uani 1 1 d .
N10 N 0.1627(2) 0.9389(3) 0.40735(16) 0.0500(12) Uani 1 1 d .
N11 N 0.0303(3) 0.7702(4) 0.40963(17) 0.0593(13) Uani 1 1 d .
N12 N 0.0706(3) 0.6647(3) 0.34657(18) 0.0598(13) Uani 1 1 d .
C1 C 0.6436(4) -0.3181(5) 0.2306(3) 0.088(2) Uani 1 1 d .
H1 H 0.6686 -0.2882 0.2599 0.106 Uiso 1 1 calc R
C2 C 0.6822(4) -0.3607(5) 0.2067(3) 0.095(2) Uani 1 1 d .
H2 H 0.7316 -0.3596 0.2192 0.114 Uiso 1 1 calc R
C3 C 0.6451(5) -0.4050(5) 0.1638(3) 0.094(3) Uani 1 1 d .
H3 H 0.6690 -0.4355 0.1464 0.113 Uiso 1 1 calc R
C4 C 0.5722(5) -0.4038(4) 0.1467(3) 0.083(2) Uani 1 1 d .
H4 H 0.5464 -0.4339 0.1176 0.100 Uiso 1 1 calc R
C5 C 0.5373(4) -0.3579(4) 0.1728(3) 0.0672(18) Uani 1 1 d .
C6 C 0.4583(4) -0.3564(4) 0.1560(3) 0.080(2) Uani 1 1 d .
H6A H 0.4390 -0.3544 0.1206 0.095 Uiso 1 1 calc R
H6B H 0.4423 -0.4138 0.1660 0.095 Uiso 1 1 calc R
C7 C 0.3685(4) -0.2470(4) 0.1492(2) 0.0641(18) Uani 1 1 d .
H7 H 0.3463 -0.2745 0.1188 0.077 Uiso 1 1 calc R
C8 C 0.3293(3) -0.1736(4) 0.1623(2) 0.0545(15) Uani 1 1 d .
C9 C 0.2554(4) -0.1704(5) 0.1353(2) 0.0708(19) Uani 1 1 d .
H9 H 0.2357 -0.2127 0.1100 0.085 Uiso 1 1 calc R
C10 C 0.2122(3) -0.1071(5) 0.1453(3) 0.079(2) Uani 1 1 d .
H10 H 0.1634 -0.1082 0.1281 0.095 Uiso 1 1 calc R
C11 C 0.2418(3) -0.0409(5) 0.1813(2) 0.0702(19) Uani 1 1 d .
H11 H 0.2128 0.0032 0.1881 0.084 Uiso 1 1 calc R
C12 C 0.3136(3) -0.0404(4) 0.2069(2) 0.0580(16) Uani 1 1 d .
H12 H 0.3326 0.0060 0.2301 0.070 Uiso 1 1 calc R
C13 C 0.3593(3) -0.1066(4) 0.19985(19) 0.0465(14) Uani 1 1 d .
C14 C 0.2788(4) 0.3024(5) 0.0798(3) 0.092(2) Uani 1 1 d .
H14 H 0.3125 0.3462 0.0969 0.110 Uiso 1 1 calc R
C15 C 0.2154(4) 0.3333(5) 0.0483(3) 0.092(2) Uani 1 1 d .
H15 H 0.2067 0.3967 0.0431 0.111 Uiso 1 1 calc R
C16 C 0.1651(4) 0.2705(6) 0.0245(3) 0.095(3) Uani 1 1 d .
H16 H 0.1205 0.2900 0.0035 0.114 Uiso 1 1 calc R
C17 C 0.1806(3) 0.1776(5) 0.0316(2) 0.081(2) Uani 1 1 d .
H17 H 0.1468 0.1334 0.0151 0.098 Uiso 1 1 calc R
C18 C 0.2470(3) 0.1502(4) 0.0636(2) 0.0561(15) Uani 1 1 d .
C19 C 0.2645(3) 0.0495(4) 0.0727(2) 0.0682(18) Uani 1 1 d .
H19A H 0.2425 0.0257 0.0948 0.082 Uiso 1 1 calc R
H19B H 0.2446 0.0158 0.0422 0.082 Uiso 1 1 calc R
C20 C 0.3642(3) -0.0435(4) 0.0831(2) 0.0570(16) Uani 1 1 d .
H20 H 0.3303 -0.0819 0.0613 0.068 Uiso 1 1 calc R
C21 C 0.4365(3) -0.0777(4) 0.10055(19) 0.0509(14) Uani 1 1 d .
C22 C 0.4504(4) -0.1522(4) 0.0743(2) 0.0653(17) Uani 1 1 d .
H22 H 0.4133 -0.1765 0.0479 0.078 Uiso 1 1 calc R
C23 C 0.5163(4) -0.1899(5) 0.0865(2) 0.076(2) Uani 1 1 d .
H23 H 0.5247 -0.2374 0.0677 0.091 Uiso 1 1 calc R
C24 C 0.5707(4) -0.1565(4) 0.1270(2) 0.0674(17) Uani 1 1 d .
H24 H 0.6159 -0.1820 0.1357 0.081 Uiso 1 1 calc R
C25 C 0.5587(3) -0.0865(4) 0.1543(2) 0.0573(16) Uani 1 1 d .
H25 H 0.5960 -0.0671 0.1821 0.069 Uiso 1 1 calc R
C26 C 0.4926(3) -0.0428(4) 0.14232(19) 0.0464(14) Uani 1 1 d .
C27 C 0.5079(4) 0.1338(5) 0.0669(2) 0.076(2) Uani 1 1 d .
H27 H 0.4896 0.0737 0.0617 0.091 Uiso 1 1 calc R
C28 C 0.5598(4) 0.1568(7) 0.0488(2) 0.090(2) Uani 1 1 d .
H28 H 0.5764 0.1135 0.0320 0.108 Uiso 1 1 calc R
C29 C 0.5862(4) 0.2458(8) 0.0566(3) 0.104(3) Uani 1 1 d .
H29 H 0.6209 0.2642 0.0445 0.125 Uiso 1 1 calc R
C30 C 0.5615(4) 0.3071(6) 0.0820(3) 0.098(3) Uani 1 1 d .
H30 H 0.5797 0.3673 0.0878 0.118 Uiso 1 1 calc R
C31 C 0.5087(3) 0.2791(5) 0.0994(2) 0.0677(19) Uani 1 1 d .
C32 C 0.4785(4) 0.3458(5) 0.1256(3) 0.081(2) Uani 1 1 d .
H32A H 0.5156 0.3879 0.1449 0.097 Uiso 1 1 calc R
H32B H 0.4418 0.3827 0.1018 0.097 Uiso 1 1 calc R
C33 C 0.4336(3) 0.3451(4) 0.1900(3) 0.0656(19) Uani 1 1 d .
H33 H 0.4440 0.4083 0.1914 0.079 Uiso 1 1 calc R
C34 C 0.4034(3) 0.3133(4) 0.2246(2) 0.0575(16) Uani 1 1 d .
C35 C 0.3773(4) 0.3830(4) 0.2476(3) 0.076(2) Uani 1 1 d .
H35 H 0.3803 0.4450 0.2395 0.091 Uiso 1 1 calc R
C36 C 0.3477(4) 0.3614(5) 0.2811(3) 0.085(2) Uani 1 1 d .
H36 H 0.3291 0.4079 0.2950 0.102 Uiso 1 1 calc R
C37 C 0.3455(4) 0.2697(5) 0.2944(2) 0.078(2) Uani 1 1 d .
H37 H 0.3264 0.2545 0.3179 0.094 Uiso 1 1 calc R
C38 C 0.3714(3) 0.2009(4) 0.2732(2) 0.0616(17) Uani 1 1 d .
H38 H 0.3702 0.1397 0.2832 0.074 Uiso 1 1 calc R
C39 C 0.3995(3) 0.2187(4) 0.2370(2) 0.0507(15) Uani 1 1 d .
C40 C 0.1315(4) 1.2854(5) 0.2192(3) 0.092(2) Uani 1 1 d .
H40 H 0.1608 1.2583 0.2483 0.111 Uiso 1 1 calc R
C41 C 0.1627(4) 1.3257(5) 0.1898(3) 0.097(3) Uani 1 1 d .
H41 H 0.2119 1.3264 0.1988 0.116 Uiso 1 1 calc R
C42 C 0.1195(5) 1.3648(5) 0.1469(3) 0.096(3) Uani 1 1 d .
H42 H 0.1390 1.3924 0.1260 0.115 Uiso 1 1 calc R
C43 C 0.0467(5) 1.3630(4) 0.1348(3) 0.084(2) Uani 1 1 d .
H43 H 0.0165 1.3897 0.1059 0.101 Uiso 1 1 calc R
C44 C 0.0197(4) 1.3207(4) 0.1667(3) 0.0680(18) Uani 1 1 d .
C45 C -0.0591(4) 1.3189(4) 0.1558(3) 0.087(2) Uani 1 1 d .
H45A H -0.0727 1.3749 0.1686 0.105 Uiso 1 1 calc R
H45B H -0.0840 1.3184 0.1207 0.105 Uiso 1 1 calc R
C46 C -0.1432(4) 1.2078(4) 0.1552(2) 0.0636(17) Uani 1 1 d .
H46 H -0.1703 1.2384 0.1266 0.076 Uiso 1 1 calc R
C47 C -0.1779(3) 1.1310(4) 0.16972(19) 0.0481(14) Uani 1 1 d .
C48 C -0.2516(3) 1.1242(4) 0.1450(2) 0.0626(17) Uani 1 1 d .
H48 H -0.2740 1.1686 0.1214 0.075 Uiso 1 1 calc R
C49 C -0.2922(3) 1.0553(5) 0.1540(2) 0.0726(19) Uani 1 1 d .
H49 H -0.3413 1.0538 0.1379 0.087 Uiso 1 1 calc R
C50 C -0.2571(3) 0.9878(4) 0.1880(2) 0.0607(16) Uani 1 1 d .
H50 H -0.2832 0.9395 0.1944 0.073 Uiso 1 1 calc R
C51 C -0.1843(3) 0.9908(4) 0.21258(19) 0.0510(14) Uani 1 1 d .
H51 H -0.1625 0.9434 0.2344 0.061 Uiso 1 1 calc R
C52 C -0.1423(3) 1.0636(3) 0.20551(18) 0.0420(13) Uani 1 1 d .
C53 C 0.2428(3) 0.6768(5) 0.4132(2) 0.0721(19) Uani 1 1 d .
H53 H 0.2132 0.6321 0.3930 0.087 Uiso 1 1 calc R
C54 C 0.3072(4) 0.6487(5) 0.4457(3) 0.082(2) Uani 1 1 d .
H54 H 0.3208 0.5866 0.4478 0.098 Uiso 1 1 calc R
C55 C 0.3511(4) 0.7143(6) 0.4751(3) 0.086(2) Uani 1 1 d .
H55 H 0.3951 0.6976 0.4981 0.103 Uiso 1 1 calc R
C56 C 0.3290(3) 0.8060(5) 0.4702(2) 0.078(2) Uani 1 1 d .
H56 H 0.3586 0.8519 0.4893 0.094 Uiso 1 1 calc R
C57 C 0.2628(3) 0.8292(4) 0.43697(19) 0.0523(15) Uani 1 1 d .
C58 C 0.2399(3) 0.9281(4) 0.4296(2) 0.0647(17) Uani 1 1 d .
H58A H 0.2568 0.9598 0.4609 0.078 Uiso 1 1 calc R
H58B H 0.2616 0.9579 0.4088 0.078 Uiso 1 1 calc R
C59 C 0.1371(3) 1.0146(4) 0.4171(2) 0.0558(15) Uani 1 1 d .
H59 H 0.1695 1.0557 0.4382 0.067 Uiso 1 1 calc R
C60 C 0.0634(3) 1.0434(4) 0.3990(2) 0.0513(14) Uani 1 1 d .
C61 C 0.0463(4) 1.1148(4) 0.4253(2) 0.0714(19) Uani 1 1 d .
H61 H 0.0823 1.1413 0.4517 0.086 Uiso 1 1 calc R
C62 C -0.0217(4) 1.1470(5) 0.4135(2) 0.077(2) Uani 1 1 d .
H62 H -0.0318 1.1935 0.4320 0.093 Uiso 1 1 calc R
C63 C -0.0752(4) 1.1092(5) 0.3736(2) 0.0717(18) Uani 1 1 d .
H63 H -0.1218 1.1298 0.3655 0.086 Uiso 1 1 calc R
C64 C -0.0597(3) 1.0406(4) 0.3457(2) 0.0569(16) Uani 1 1 d .
H64 H -0.0960 1.0181 0.3182 0.068 Uiso 1 1 calc R
C65 C 0.0085(3) 1.0045(4) 0.35781(19) 0.0468(14) Uani 1 1 d .
C66 C -0.0007(4) 0.8259(5) 0.4317(2) 0.0731(19) Uani 1 1 d .
H66 H 0.0080 0.8894 0.4314 0.088 Uiso 1 1 calc R
C67 C -0.0450(4) 0.7966(7) 0.4550(2) 0.093(2) Uani 1 1 d .
H67 H -0.0660 0.8384 0.4698 0.112 Uiso 1 1 calc R
C68 C -0.0569(5) 0.7027(8) 0.4553(3) 0.110(3) Uani 1 1 d .
H68 H -0.0863 0.6794 0.4708 0.133 Uiso 1 1 calc R
C69 C -0.0253(5) 0.6433(6) 0.4328(3) 0.102(3) Uani 1 1 d .
H69 H -0.0329 0.5795 0.4331 0.123 Uiso 1 1 calc R
C70 C 0.0179(4) 0.6788(5) 0.4096(2) 0.0698(19) Uani 1 1 d .
C71 C 0.0523(4) 0.6163(5) 0.3840(3) 0.085(2) Uani 1 1 d .
H71A H 0.0951 0.5899 0.4078 0.102 Uiso 1 1 calc R
H71B H 0.0202 0.5654 0.3690 0.102 Uiso 1 1 calc R
C72 C 0.0759(3) 0.6172(4) 0.3114(2) 0.0631(18) Uani 1 1 d .
H72 H 0.0663 0.5539 0.3116 0.076 Uiso 1 1 calc R
C73 C 0.0948(3) 0.6499(4) 0.2714(2) 0.0541(15) Uani 1 1 d .
C74 C 0.1114(4) 0.5809(4) 0.2434(3) 0.074(2) Uani 1 1 d .
H74 H 0.1101 0.5188 0.2520 0.089 Uiso 1 1 calc R
C75 C 0.1290(4) 0.6014(5) 0.2043(3) 0.084(2) Uani 1 1 d .
H75 H 0.1405 0.5543 0.1867 0.101 Uiso 1 1 calc R
C76 C 0.1296(3) 0.6939(5) 0.1909(2) 0.0747(19) Uani 1 1 d .
H76 H 0.1422 0.7094 0.1644 0.090 Uiso 1 1 calc R
C77 C 0.1115(3) 0.7623(4) 0.2167(2) 0.0574(16) Uani 1 1 d .
H77 H 0.1104 0.8236 0.2062 0.069 Uiso 1 1 calc R
C78 C 0.0946(3) 0.7447(4) 0.25800(19) 0.0446(13) Uani 1 1 d .
C79 C 0.2988(8) 0.5225(8) 0.1359(4) 0.218(9) Uani 1 1 d .
H79A H 0.3127 0.5192 0.1080 0.326 Uiso 1 1 calc R
H79B H 0.3017 0.4616 0.1500 0.326 Uiso 1 1 calc R
H79C H 0.3301 0.5641 0.1596 0.326 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
O2 Cd1 O2 178.97(17) . 2_655
O2 Cd1 O1 98.34(12) . 2_655
O2 Cd1 O1 82.50(12) 2_655 2_655
O2 Cd1 O1 82.50(12) . .
O2 Cd1 O1 98.34(12) 2_655 .
O1 Cd1 O1 72.90(17) 2_655 .
O2 Cd1 O3 103.94(12) . 2_655
O2 Cd1 O3 75.26(12) 2_655 2_655
O1 Cd1 O3 102.93(12) 2_655 2_655
O1 Cd1 O3 172.94(12) . 2_655
O2 Cd1 O3 75.26(12) . .
O2 Cd1 O3 103.94(12) 2_655 .
O1 Cd1 O3 172.93(12) 2_655 .
O1 Cd1 O3 102.93(12) . .
O3 Cd1 O3 81.77(16) 2_655 .
O1 Cd2 O1 75.73(17) 2_655 .
O1 Cd2 N2 81.21(16) 2_655 2_655
O1 Cd2 N2 131.39(15) . 2_655
O1 Cd2 N2 131.39(15) 2_655 .
O1 Cd2 N2 81.21(16) . .
N2 Cd2 N2 142.4(3) 2_655 .
O1 Cd2 N1 135.43(15) 2_655 2_655
O1 Cd2 N1 96.75(16) . 2_655
N2 Cd2 N1 71.3(2) 2_655 2_655
N2 Cd2 N1 88.97(18) . 2_655
O1 Cd2 N1 96.75(16) 2_655 .
O1 Cd2 N1 135.43(15) . .
N2 Cd2 N1 88.97(18) 2_655 .
N2 Cd2 N1 71.3(2) . .
N1 Cd2 N1 116.6(3) 2_655 .
O3 Cd3 O2 77.71(12) . .
O3 Cd3 N4 113.14(14) . .
O2 Cd3 N4 81.01(14) . .
O3 Cd3 N6 80.73(16) . .
O2 Cd3 N6 121.20(15) . .
N4 Cd3 N6 156.78(16) . .
O3 Cd3 N5 137.31(15) . .
O2 Cd3 N5 89.36(15) . .
N4 Cd3 N5 104.51(18) . .
N6 Cd3 N5 71.6(2) . .
O3 Cd3 N3 109.33(15) . .
O2 Cd3 N3 151.36(15) . .
N4 Cd3 N3 70.65(17) . .
N6 Cd3 N3 87.44(16) . .
N5 Cd3 N3 101.40(17) . .
O5 Cd4 O5 179.69(16) 2 .
O5 Cd4 O4 96.32(12) 2 2
O5 Cd4 O4 83.93(12) . 2
O5 Cd4 O4 83.93(12) 2 .
O5 Cd4 O4 96.32(12) . .
O4 Cd4 O4 73.88(16) 2 .
O5 Cd4 O6 75.22(12) 2 2
O5 Cd4 O6 104.54(12) . 2
O4 Cd4 O6 171.29(12) 2 2
O4 Cd4 O6 102.70(12) . 2
O5 Cd4 O6 104.54(12) 2 .
O5 Cd4 O6 75.22(12) . .
O4 Cd4 O6 102.70(12) 2 .
O4 Cd4 O6 171.28(12) . .
O6 Cd4 O6 81.79(16) 2 .
O4 Cd5 O4 75.92(16) . 2
O4 Cd5 N8 80.54(15) . .
O4 Cd5 N8 131.41(15) 2 .
O4 Cd5 N8 131.41(15) . 2
O4 Cd5 N8 80.54(15) 2 2
N8 Cd5 N8 143.2(2) . 2
O4 Cd5 N7 136.18(16) . .
O4 Cd5 N7 98.90(17) 2 .
N8 Cd5 N7 70.72(19) . .
N8 Cd5 N7 88.84(19) 2 .
O4 Cd5 N7 98.90(17) . 2
O4 Cd5 N7 136.18(16) 2 2
N8 Cd5 N7 88.84(18) . 2
N8 Cd5 N7 70.72(19) 2 2
N7 Cd5 N7 112.5(3) . 2
O6 Cd6 O5 77.20(12) . .
O6 Cd6 N10 118.90(14) . .
O5 Cd6 N10 80.30(14) . .
O6 Cd6 N12 80.10(15) . .
O5 Cd6 N12 123.62(15) . .
N10 Cd6 N12 153.84(16) . .
O6 Cd6 N11 133.21(14) . .
O5 Cd6 N11 88.40(15) . .
N10 Cd6 N11 101.62(17) . .
N12 Cd6 N11 71.47(19) . .
O6 Cd6 N9 110.01(14) . .
O5 Cd6 N9 150.08(14) . .
N10 Cd6 N9 70.77(16) . .
N12 Cd6 N9 86.26(16) . .
N11 Cd6 N9 104.46(16) . .
Cl3 Cd7 Cl4 110.54(7) . .
Cl3 Cd7 Cl2 109.22(7) . .
Cl4 Cd7 Cl2 111.36(7) . .
Cl3 Cd7 Cl1 108.61(8) . .
Cl4 Cd7 Cl1 109.30(8) . .
Cl2 Cd7 Cl1 107.73(7) . .
C13 O1 Cd2 125.8(3) . .
C13 O1 Cd1 128.1(3) . .
Cd2 O1 Cd1 105.68(14) . .
C26 O2 Cd3 123.7(3) . .
C26 O2 Cd1 127.4(3) . .
Cd3 O2 Cd1 103.89(14) . .
C39 O3 Cd3 123.1(3) . .
C39 O3 Cd1 132.1(3) . .
Cd3 O3 Cd1 103.12(14) . .
C52 O4 Cd5 128.1(3) . .
C52 O4 Cd4 125.6(3) . .
Cd5 O4 Cd4 105.10(13) . .
C65 O5 Cd6 125.0(3) . .
C65 O5 Cd4 127.4(3) . .
Cd6 O5 Cd4 104.01(14) . .
C78 O6 Cd6 126.3(3) . .
C78 O6 Cd4 128.3(3) . .
Cd6 O6 Cd4 103.54(13) . .
C79 O7 H7A 109.1 . .
C5 N1 C1 117.4(6) . .
C5 N1 Cd2 115.2(5) . .
C1 N1 Cd2 126.9(5) . .
C7 N2 C6 118.6(6) . .
C7 N2 Cd2 126.3(4) . .
C6 N2 Cd2 115.1(4) . .
C18 N3 C14 117.8(5) . .
C18 N3 Cd3 115.8(4) . .
C14 N3 Cd3 126.1(4) . .
C20 N4 C19 117.7(5) . .
C20 N4 Cd3 124.7(4) . .
C19 N4 Cd3 117.4(4) . .
C31 N5 C27 118.4(6) . .
C31 N5 Cd3 115.8(5) . .
C27 N5 Cd3 124.3(5) . .
C33 N6 C32 120.4(6) . .
C33 N6 Cd3 122.2(4) . .
C32 N6 Cd3 116.5(4) . .
C44 N7 C40 118.0(6) . .
C44 N7 Cd5 115.0(5) . .
C40 N7 Cd5 125.9(5) . .
C46 N8 C45 117.4(5) . .
C46 N8 Cd5 126.5(4) . .
C45 N8 Cd5 115.8(4) . .
C57 N9 C53 117.9(5) . .
C57 N9 Cd6 115.3(4) . .
C53 N9 Cd6 126.2(4) . .
C59 N10 C58 116.1(5) . .
C59 N10 Cd6 126.0(4) . .
C58 N10 Cd6 117.8(4) . .
C66 N11 C70 118.2(6) . .
C66 N11 Cd6 125.9(4) . .
C70 N11 Cd6 115.5(5) . .
C72 N12 C71 118.3(5) . .
C72 N12 Cd6 126.2(4) . .
C71 N12 Cd6 115.2(4) . .
N1 C1 C2 124.9(7) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C1 C2 C3 117.3(8) . .
C1 C2 H2 121.3 . .
C3 C2 H2 121.3 . .
C2 C3 C4 119.2(7) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 119.8(7) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.4(7) . .
N1 C5 C6 117.0(6) . .
C4 C5 C6 121.5(7) . .
N2 C6 C5 114.0(5) . .
N2 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N2 C7 C8 127.2(6) . .
N2 C7 H7 116.4 . .
C8 C7 H7 116.4 . .
C9 C8 C13 118.7(6) . .
C9 C8 C7 116.1(6) . .
C13 C8 C7 125.3(5) . .
C10 C9 C8 121.7(6) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 119.4(6) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 119.9(6) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 122.8(6) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
O1 C13 C12 119.7(5) . .
O1 C13 C8 123.0(5) . .
C12 C13 C8 117.3(5) . .
N3 C14 C15 123.5(7) . .
N3 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C16 C15 C14 118.8(7) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 119.1(6) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C18 119.5(6) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
N3 C18 C17 121.2(6) . .
N3 C18 C19 118.3(5) . .
C17 C18 C19 120.4(6) . .
N4 C19 C18 112.7(5) . .
N4 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
N4 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
N4 C20 C21 128.1(5) . .
N4 C20 H20 116.0 . .
C21 C20 H20 116.0 . .
C22 C21 C26 119.0(6) . .
C22 C21 C20 116.2(5) . .
C26 C21 C20 124.7(5) . .
C23 C22 C21 122.1(6) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 118.9(6) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C25 C24 C23 120.7(6) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 122.6(6) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
O2 C26 C25 119.7(5) . .
O2 C26 C21 123.8(5) . .
C25 C26 C21 116.5(5) . .
N5 C27 C28 123.5(7) . .
N5 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C29 C28 C27 117.7(8) . .
C29 C28 H28 121.2 . .
C27 C28 H28 121.2 . .
C30 C29 C28 119.8(8) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 119.5(8) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
N5 C31 C30 121.1(8) . .
N5 C31 C32 118.1(6) . .
C30 C31 C32 120.8(7) . .
N6 C32 C31 112.5(5) . .
N6 C32 H32A 109.1 . .
C31 C32 H32A 109.1 . .
N6 C32 H32B 109.1 . .
C31 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
N6 C33 C34 129.4(6) . .
N6 C33 H33 115.3 . .
C34 C33 H33 115.3 . .
C35 C34 C39 119.6(6) . .
C35 C34 C33 116.1(6) . .
C39 C34 C33 124.3(6) . .
C36 C35 C34 121.5(7) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C35 C36 C37 119.3(7) . .
C35 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C38 C37 C36 120.4(7) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C37 C38 C39 122.7(6) . .
C37 C38 H38 118.7 . .
C39 C38 H38 118.7 . .
O3 C39 C38 120.1(5) . .
O3 C39 C34 123.4(6) . .
C38 C39 C34 116.5(6) . .
N7 C40 C41 123.8(8) . .
N7 C40 H40 118.1 . .
C41 C40 H40 118.1 . .
C42 C41 C40 118.0(8) . .
C42 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C41 C42 C43 119.5(7) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C42 C43 C44 118.6(7) . .
C42 C43 H43 120.7 . .
C44 C43 H43 120.7 . .
N7 C44 C43 122.2(7) . .
N7 C44 C45 117.2(6) . .
C43 C44 C45 120.6(7) . .
N8 C45 C44 112.1(5) . .
N8 C45 H45A 109.2 . .
C44 C45 H45A 109.2 . .
N8 C45 H45B 109.2 . .
C44 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
N8 C46 C47 128.1(5) . .
N8 C46 H46 116.0 . .
C47 C46 H46 116.0 . .
C48 C47 C52 119.5(5) . .
C48 C47 C46 115.8(5) . .
C52 C47 C46 124.7(5) . .
C49 C48 C47 123.2(5) . .
C49 C48 H48 118.4 . .
C47 C48 H48 118.4 . .
C48 C49 C50 117.3(6) . .
C48 C49 H49 121.3 . .
C50 C49 H49 121.3 . .
C51 C50 C49 121.4(6) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C52 121.9(5) . .
C50 C51 H51 119.0 . .
C52 C51 H51 119.0 . .
O4 C52 C51 119.6(5) . .
O4 C52 C47 123.8(5) . .
C51 C52 C47 116.6(5) . .
N9 C53 C54 123.9(6) . .
N9 C53 H53 118.1 . .
C54 C53 H53 118.1 . .
C55 C54 C53 118.2(7) . .
C55 C54 H54 120.9 . .
C53 C54 H54 120.9 . .
C54 C55 C56 118.8(6) . .
C54 C55 H55 120.6 . .
C56 C55 H55 120.6 . .
C57 C56 C55 119.9(6) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
N9 C57 C56 121.4(6) . .
N9 C57 C58 118.2(5) . .
C56 C57 C58 120.3(6) . .
N10 C58 C57 113.0(5) . .
N10 C58 H58A 109.0 . .
C57 C58 H58A 109.0 . .
N10 C58 H58B 109.0 . .
C57 C58 H58B 109.0 . .
H58A C58 H58B 107.8 . .
N10 C59 C60 127.2(5) . .
N10 C59 H59 116.4 . .
C60 C59 H59 116.4 . .
C61 C60 C65 119.0(5) . .
C61 C60 C59 115.6(5) . .
C65 C60 C59 125.4(5) . .
C62 C61 C60 122.2(6) . .
C62 C61 H61 118.9 . .
C60 C61 H61 118.9 . .
C61 C62 C63 119.0(6) . .
C61 C62 H62 120.5 . .
C63 C62 H62 120.5 . .
C62 C63 C64 120.3(6) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C63 C64 C65 121.9(6) . .
C63 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
O5 C65 C64 119.6(5) . .
O5 C65 C60 122.8(5) . .
C64 C65 C60 117.6(5) . .
N11 C66 C67 124.5(7) . .
N11 C66 H66 117.7 . .
C67 C66 H66 117.7 . .
C68 C67 C66 116.9(8) . .
C68 C67 H67 121.5 . .
C66 C67 H67 121.5 . .
C67 C68 C69 119.7(8) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C68 C69 C70 119.6(8) . .
C68 C69 H69 120.2 . .
C70 C69 H69 120.2 . .
N11 C70 C69 120.9(8) . .
N11 C70 C71 117.9(6) . .
C69 C70 C71 121.1(7) . .
N12 C71 C70 112.6(5) . .
N12 C71 H71A 109.1 . .
C70 C71 H71A 109.1 . .
N12 C71 H71B 109.1 . .
C70 C71 H71B 109.1 . .
H71A C71 H71B 107.8 . .
N12 C72 C73 127.6(5) . .
N12 C72 H72 116.2 . .
C73 C72 H72 116.2 . .
C74 C73 C78 119.5(6) . .
C74 C73 C72 115.9(6) . .
C78 C73 C72 124.5(5) . .
C75 C74 C73 122.4(6) . .
C75 C74 H74 118.8 . .
C73 C74 H74 118.8 . .
C74 C75 C76 118.8(6) . .
C74 C75 H75 120.6 . .
C76 C75 H75 120.6 . .
C77 C76 C75 119.9(7) . .
C77 C76 H76 120.0 . .
C75 C76 H76 120.0 . .
C76 C77 C78 123.2(6) . .
C76 C77 H77 118.4 . .
C78 C77 H77 118.4 . .
O6 C78 C77 120.3(5) . .
O6 C78 C73 123.7(5) . .
C77 C78 C73 116.0(5) . .
O7 C79 H79A 109.5 . .
O7 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
O7 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.296(3) .
Cd1 O2 2.296(3) 2_655
Cd1 O1 2.320(3) 2_655
Cd1 O1 2.320(3) .
Cd1 O3 2.336(3) 2_655
Cd1 O3 2.336(3) .
Cd2 O1 2.245(3) 2_655
Cd2 O1 2.245(3) .
Cd2 N2 2.272(5) 2_655
Cd2 N2 2.272(5) .
Cd2 N1 2.440(5) 2_655
Cd2 N1 2.441(5) .
Cd3 O3 2.246(3) .
Cd3 O2 2.263(3) .
Cd3 N4 2.271(4) .
Cd3 N6 2.287(5) .
Cd3 N5 2.394(5) .
Cd3 N3 2.440(4) .
Cd4 O5 2.287(3) 2
Cd4 O5 2.287(3) .
Cd4 O4 2.307(3) 2
Cd4 O4 2.307(3) .
Cd4 O6 2.329(3) 2
Cd4 O6 2.329(3) .
Cd5 O4 2.254(3) .
Cd5 O4 2.254(3) 2
Cd5 N8 2.288(5) .
Cd5 N8 2.288(5) 2
Cd5 N7 2.441(5) .
Cd5 N7 2.441(5) 2
Cd6 O6 2.244(3) .
Cd6 O5 2.272(3) .
Cd6 N10 2.281(4) .
Cd6 N12 2.283(5) .
Cd6 N11 2.397(5) .
Cd6 N9 2.449(4) .
Cd7 Cl3 2.4484(19) .
Cd7 Cl4 2.4522(19) .
Cd7 Cl2 2.4576(18) .
Cd7 Cl1 2.469(2) .
O1 C13 1.308(6) .
O2 C26 1.316(6) .
O3 C39 1.323(6) .
O4 C52 1.313(5) .
O5 C65 1.317(6) .
O6 C78 1.317(6) .
O7 C79 1.436(17) .
O7 H7A 0.8198 .
N1 C5 1.331(8) .
N1 C1 1.332(8) .
N2 C7 1.271(7) .
N2 C6 1.462(7) .
N3 C18 1.322(7) .
N3 C14 1.342(7) .
N4 C20 1.266(7) .
N4 C19 1.467(7) .
N5 C31 1.328(8) .
N5 C27 1.341(8) .
N6 C33 1.279(8) .
N6 C32 1.456(8) .
N7 C44 1.328(8) .
N7 C40 1.333(8) .
N8 C46 1.277(7) .
N8 C45 1.445(7) .
N9 C57 1.330(7) .
N9 C53 1.342(7) .
N10 C59 1.282(7) .
N10 C58 1.461(7) .
N11 C66 1.322(8) .
N11 C70 1.337(7) .
N12 C72 1.275(7) .
N12 C71 1.458(7) .
C1 C2 1.367(9) .
C1 H1 0.9300 .
C2 C3 1.368(10) .
C2 H2 0.9300 .
C3 C4 1.371(10) .
C3 H3 0.9300 .
C4 C5 1.384(9) .
C4 H4 0.9300 .
C5 C6 1.488(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.452(8) .
C7 H7 0.9300 .
C8 C9 1.413(8) .
C8 C13 1.423(7) .
C9 C10 1.365(9) .
C9 H9 0.9300 .
C10 C11 1.387(9) .
C10 H10 0.9300 .
C11 C12 1.369(7) .
C11 H11 0.9300 .
C12 C13 1.393(7) .
C12 H12 0.9300 .
C14 C15 1.354(8) .
C14 H14 0.9300 .
C15 C16 1.348(9) .
C15 H15 0.9300 .
C16 C17 1.369(9) .
C16 H16 0.9300 .
C17 C18 1.385(8) .
C17 H17 0.9300 .
C18 C19 1.491(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.446(8) .
C20 H20 0.9300 .
C21 C22 1.406(8) .
C21 C26 1.425(7) .
C22 C23 1.359(8) .
C22 H22 0.9300 .
C23 C24 1.379(8) .
C23 H23 0.9300 .
C24 C25 1.362(8) .
C24 H24 0.9300 .
C25 C26 1.399(7) .
C25 H25 0.9300 .
C27 C28 1.374(9) .
C27 H27 0.9300 .
C28 C29 1.373(11) .
C28 H28 0.9300 .
C29 C30 1.362(11) .
C29 H29 0.9300 .
C30 C31 1.397(9) .
C30 H30 0.9300 .
C31 C32 1.493(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.438(9) .
C33 H33 0.9300 .
C34 C35 1.411(8) .
C34 C39 1.416(7) .
C35 C36 1.361(9) .
C35 H35 0.9300 .
C36 C37 1.379(9) .
C36 H36 0.9300 .
C37 C38 1.369(8) .
C37 H37 0.9300 .
C38 C39 1.398(8) .
C38 H38 0.9300 .
C40 C41 1.367(9) .
C40 H40 0.9300 .
C41 C42 1.367(10) .
C41 H41 0.9300 .
C42 C43 1.380(10) .
C42 H42 0.9300 .
C43 C44 1.384(9) .
C43 H43 0.9300 .
C44 C45 1.503(9) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.450(8) .
C46 H46 0.9300 .
C47 C48 1.402(7) .
C47 C52 1.419(7) .
C48 C49 1.370(8) .
C48 H48 0.9300 .
C49 C50 1.389(8) .
C49 H49 0.9300 .
C50 C51 1.382(7) .
C50 H50 0.9300 .
C51 C52 1.408(7) .
C51 H51 0.9300 .
C53 C54 1.366(8) .
C53 H53 0.9300 .
C54 C55 1.365(9) .
C54 H54 0.9300 .
C55 C56 1.381(9) .
C55 H55 0.9300 .
C56 C57 1.380(8) .
C56 H56 0.9300 .
C57 C58 1.487(8) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.447(8) .
C59 H59 0.9300 .
C60 C61 1.402(8) .
C60 C65 1.426(7) .
C61 C62 1.367(8) .
C61 H61 0.9300 .
C62 C63 1.385(8) .
C62 H62 0.9300 .
C63 C64 1.388(8) .
C63 H63 0.9300 .
C64 C65 1.390(7) .
C64 H64 0.9300 .
C66 C67 1.375(9) .
C66 H66 0.9300 .
C67 C68 1.371(11) .
C67 H67 0.9300 .
C68 C69 1.371(11) .
C68 H68 0.9300 .
C69 C70 1.384(9) .
C69 H69 0.9300 .
C70 C71 1.495(9) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.440(8) .
C72 H72 0.9300 .
C73 C74 1.404(8) .
C73 C78 1.418(7) .
C74 C75 1.352(9) .
C74 H74 0.9300 .
C75 C76 1.388(9) .
C75 H75 0.9300 .
C76 C77 1.369(8) .
C76 H76 0.9300 .
C77 C78 1.398(7) .
C77 H77 0.9300 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
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
O1 Cd2 O1 C13 172.6(5) 2_655
N2 Cd2 O1 C13 -123.1(4) 2_655
N2 Cd2 O1 C13 35.7(4) .
N1 Cd2 O1 C13 -52.2(4) 2_655
N1 Cd2 O1 C13 87.5(5) .
O1 Cd2 O1 Cd1 0.0 2_655
N2 Cd2 O1 Cd1 64.3(3) 2_655
N2 Cd2 O1 Cd1 -136.86(18) .
N1 Cd2 O1 Cd1 135.24(17) 2_655
N1 Cd2 O1 Cd1 -85.1(2) .
O2 Cd1 O1 C13 -71.2(4) .
O2 Cd1 O1 C13 108.2(4) 2_655
O1 Cd1 O1 C13 -172.4(5) 2_655
O3 Cd1 O1 C13 132.9(9) 2_655
O3 Cd1 O1 C13 1.7(4) .
O2 Cd1 O1 Cd2 101.16(15) .
O2 Cd1 O1 Cd2 -79.45(15) 2_655
O1 Cd1 O1 Cd2 0.0 2_655
O3 Cd1 O1 Cd2 -54.7(11) 2_655
O3 Cd1 O1 Cd2 174.09(13) .
O3 Cd3 O2 C26 155.2(4) .
N4 Cd3 O2 C26 39.0(4) .
N6 Cd3 O2 C26 -133.8(4) .
N5 Cd3 O2 C26 -65.8(4) .
N3 Cd3 O2 C26 47.2(6) .
O3 Cd3 O2 Cd1 -1.16(13) .
N4 Cd3 O2 Cd1 -117.36(17) .
N6 Cd3 O2 Cd1 69.9(2) .
N5 Cd3 O2 Cd1 137.84(17) .
N3 Cd3 O2 Cd1 -109.1(3) .
O2 Cd1 O2 C26 167.3(4) 2_655
O1 Cd1 O2 C26 22.9(4) 2_655
O1 Cd1 O2 C26 -48.5(4) .
O3 Cd1 O2 C26 128.6(4) 2_655
O3 Cd1 O2 C26 -154.0(4) .
O2 Cd1 O2 Cd3 -37.57(12) 2_655
O1 Cd1 O2 Cd3 178.07(13) 2_655
O1 Cd1 O2 Cd3 106.68(14) .
O3 Cd1 O2 Cd3 -76.30(15) 2_655
O3 Cd1 O2 Cd3 1.13(12) .
O2 Cd3 O3 C39 167.7(4) .
N4 Cd3 O3 C39 -117.8(4) .
N6 Cd3 O3 C39 42.8(4) .
N5 Cd3 O3 C39 92.4(4) .
N3 Cd3 O3 C39 -41.2(4) .
O2 Cd3 O3 Cd1 1.14(12) .
N4 Cd3 O3 Cd1 75.65(18) .
N6 Cd3 O3 Cd1 -123.81(17) .
N5 Cd3 O3 Cd1 -74.2(3) .
N3 Cd3 O3 Cd1 152.24(15) .
O2 Cd1 O3 C39 -166.0(5) .
O2 Cd1 O3 C39 13.4(5) 2_655
O1 Cd1 O3 C39 168.7(9) 2_655
O1 Cd1 O3 C39 115.5(4) .
O3 Cd1 O3 C39 -59.1(4) 2_655
O2 Cd1 O3 Cd3 -1.13(12) .
O2 Cd1 O3 Cd3 178.20(13) 2_655
O1 Cd1 O3 Cd3 -26.5(11) 2_655
O1 Cd1 O3 Cd3 -79.66(15) .
O3 Cd1 O3 Cd3 105.71(17) 2_655
O4 Cd5 O4 C52 -167.9(5) 2
N8 Cd5 O4 C52 -30.8(4) .
N8 Cd5 O4 C52 128.7(4) 2
N7 Cd5 O4 C52 -79.7(5) .
N7 Cd5 O4 C52 56.6(4) 2
O4 Cd5 O4 Cd4 0.0 2
N8 Cd5 O4 Cd4 137.15(18) .
N8 Cd5 O4 Cd4 -63.4(2) 2
N7 Cd5 O4 Cd4 88.2(2) .
N7 Cd5 O4 Cd4 -135.53(17) 2
O5 Cd4 O4 C52 69.9(4) 2
O5 Cd4 O4 C52 -109.9(4) .
O4 Cd4 O4 C52 168.3(5) 2
O6 Cd4 O4 C52 -3.4(4) 2
O6 Cd4 O4 C52 -123.7(8) .
O5 Cd4 O4 Cd5 -98.40(15) 2
O5 Cd4 O4 Cd5 81.79(15) .
O4 Cd4 O4 Cd5 0.0 2
O6 Cd4 O4 Cd5 -171.72(13) 2
O6 Cd4 O4 Cd5 68.0(8) .
O6 Cd6 O5 C65 -161.3(4) .
N10 Cd6 O5 C65 -38.6(4) .
N12 Cd6 O5 C65 129.9(4) .
N11 Cd6 O5 C65 63.5(4) .
N9 Cd6 O5 C65 -53.4(5) .
O6 Cd6 O5 Cd4 -1.36(13) .
N10 Cd6 O5 Cd4 121.43(17) .
N12 Cd6 O5 Cd4 -70.1(2) .
N11 Cd6 O5 Cd4 -136.50(16) .
N9 Cd6 O5 Cd4 106.6(3) .
O5 Cd4 O5 C65 -160.3(5) 2
O4 Cd4 O5 C65 55.8(4) 2
O4 Cd4 O5 C65 -17.2(4) .
O6 Cd4 O5 C65 -122.1(4) 2
O6 Cd4 O5 C65 160.7(4) .
O5 Cd4 O5 Cd6 40.3(3) 2
O4 Cd4 O5 Cd6 -103.55(14) 2
O4 Cd4 O5 Cd6 -176.54(13) .
O6 Cd4 O5 Cd6 78.55(14) 2
O6 Cd4 O5 Cd6 1.33(12) .
O5 Cd6 O6 C78 -164.1(4) .
N10 Cd6 O6 C78 124.7(4) .
N12 Cd6 O6 C78 -36.1(4) .
N11 Cd6 O6 C78 -88.7(4) .
N9 Cd6 O6 C78 46.2(4) .
O5 Cd6 O6 Cd4 1.34(12) .
N10 Cd6 O6 Cd4 -69.84(19) .
N12 Cd6 O6 Cd4 129.36(17) .
N11 Cd6 O6 Cd4 76.7(2) .
N9 Cd6 O6 Cd4 -148.34(14) .
O5 Cd4 O6 C78 -16.1(4) 2
O5 Cd4 O6 C78 163.7(4) .
O4 Cd4 O6 C78 -116.2(4) 2
O4 Cd4 O6 C78 177.8(7) .
O6 Cd4 O6 C78 56.2(4) 2
O5 Cd4 O6 Cd6 178.86(12) 2
O5 Cd4 O6 Cd6 -1.34(12) .
O4 Cd4 O6 Cd6 78.78(15) 2
O4 Cd4 O6 Cd6 12.8(9) .
O6 Cd4 O6 Cd6 -108.82(17) 2
O1 Cd2 N1 C5 -137.7(4) 2_655
O1 Cd2 N1 C5 -61.1(5) .
N2 Cd2 N1 C5 141.3(5) 2_655
N2 Cd2 N1 C5 -6.1(4) .
N1 Cd2 N1 C5 72.9(4) 2_655
O1 Cd2 N1 C1 33.7(6) 2_655
O1 Cd2 N1 C1 110.2(6) .
N2 Cd2 N1 C1 -47.3(6) 2_655
N2 Cd2 N1 C1 165.2(6) .
N1 Cd2 N1 C1 -115.8(6) 2_655
O1 Cd2 N2 C7 -80.8(6) 2_655
O1 Cd2 N2 C7 -18.7(5) .
N2 Cd2 N2 C7 134.9(5) 2_655
N1 Cd2 N2 C7 78.3(5) 2_655
N1 Cd2 N2 C7 -163.2(6) .
O1 Cd2 N2 C6 102.1(4) 2_655
O1 Cd2 N2 C6 164.2(4) .
N2 Cd2 N2 C6 -42.2(4) 2_655
N1 Cd2 N2 C6 -98.8(4) 2_655
N1 Cd2 N2 C6 19.7(4) .
O3 Cd3 N3 C18 -102.5(4) .
O2 Cd3 N3 C18 -2.6(7) .
N4 Cd3 N3 C18 6.0(4) .
N6 Cd3 N3 C18 178.2(5) .
N5 Cd3 N3 C18 107.6(5) .
O3 Cd3 N3 C14 83.0(6) .
O2 Cd3 N3 C14 -177.1(5) .
N4 Cd3 N3 C14 -168.5(6) .
N6 Cd3 N3 C14 3.7(6) .
N5 Cd3 N3 C14 -66.9(6) .
O3 Cd3 N4 C20 -99.8(5) .
O2 Cd3 N4 C20 -27.3(5) .
N6 Cd3 N4 C20 136.7(5) .
N5 Cd3 N4 C20 59.6(5) .
N3 Cd3 N4 C20 156.8(5) .
O3 Cd3 N4 C19 86.1(4) .
O2 Cd3 N4 C19 158.5(4) .
N6 Cd3 N4 C19 -37.4(7) .
N5 Cd3 N4 C19 -114.5(4) .
N3 Cd3 N4 C19 -17.3(4) .
O3 Cd3 N5 C31 -51.4(5) .
O2 Cd3 N5 C31 -122.4(4) .
N4 Cd3 N5 C31 157.1(4) .
N6 Cd3 N5 C31 0.9(4) .
N3 Cd3 N5 C31 84.3(4) .
O3 Cd3 N5 C27 114.5(5) .
O2 Cd3 N5 C27 43.5(5) .
N4 Cd3 N5 C27 -37.0(5) .
N6 Cd3 N5 C27 166.9(5) .
N3 Cd3 N5 C27 -109.8(5) .
O3 Cd3 N6 C33 -30.2(5) .
O2 Cd3 N6 C33 -99.6(5) .
N4 Cd3 N6 C33 98.9(6) .
N5 Cd3 N6 C33 -177.2(5) .
N3 Cd3 N6 C33 79.9(5) .
O3 Cd3 N6 C32 160.3(4) .
O2 Cd3 N6 C32 90.8(4) .
N4 Cd3 N6 C32 -70.7(7) .
N5 Cd3 N6 C32 13.3(4) .
N3 Cd3 N6 C32 -89.6(4) .
O4 Cd5 N7 C44 55.8(6) .
O4 Cd5 N7 C44 134.7(5) 2
N8 Cd5 N7 C44 3.8(4) .
N8 Cd5 N7 C44 -145.1(5) 2
N7 Cd5 N7 C44 -76.5(5) 2
O4 Cd5 N7 C40 -111.6(6) .
O4 Cd5 N7 C40 -32.7(6) 2
N8 Cd5 N7 C40 -163.6(6) .
N8 Cd5 N7 C40 47.6(6) 2
N7 Cd5 N7 C40 116.1(6) 2
O4 Cd5 N8 C46 19.4(5) .
O4 Cd5 N8 C46 81.0(6) 2
N8 Cd5 N8 C46 -134.4(5) 2
N7 Cd5 N8 C46 165.8(6) .
N7 Cd5 N8 C46 -79.8(5) 2
O4 Cd5 N8 C45 -166.9(5) .
O4 Cd5 N8 C45 -105.3(4) 2
N8 Cd5 N8 C45 39.3(4) 2
N7 Cd5 N8 C45 -20.5(4) .
N7 Cd5 N8 C45 93.9(5) 2
O6 Cd6 N9 C57 114.7(4) .
O5 Cd6 N9 C57 15.5(6) .
N10 Cd6 N9 C57 0.0(4) .
N12 Cd6 N9 C57 -167.2(4) .
N11 Cd6 N9 C57 -97.4(4) .
O6 Cd6 N9 C53 -74.5(5) .
O5 Cd6 N9 C53 -173.8(4) .
N10 Cd6 N9 C53 170.8(5) .
N12 Cd6 N9 C53 3.5(5) .
N11 Cd6 N9 C53 73.3(5) .
O6 Cd6 N10 C59 93.5(5) .
O5 Cd6 N10 C59 24.0(5) .
N12 Cd6 N10 C59 -133.8(5) .
N11 Cd6 N10 C59 -62.3(5) .
N9 Cd6 N10 C59 -163.8(5) .
O6 Cd6 N10 C58 -89.7(4) .
O5 Cd6 N10 C58 -159.1(4) .
N12 Cd6 N10 C58 43.1(6) .
N11 Cd6 N10 C58 114.6(4) .
N9 Cd6 N10 C58 13.1(4) .
O6 Cd6 N11 C66 -109.2(5) .
O5 Cd6 N11 C66 -38.5(5) .
N10 Cd6 N11 C66 41.2(5) .
N12 Cd6 N11 C66 -164.9(5) .
N9 Cd6 N11 C66 114.1(5) .
O6 Cd6 N11 C70 64.3(5) .
O5 Cd6 N11 C70 135.0(4) .
N10 Cd6 N11 C70 -145.2(4) .
N12 Cd6 N11 C70 8.6(4) .
N9 Cd6 N11 C70 -72.3(4) .
O6 Cd6 N12 C72 23.4(5) .
O5 Cd6 N12 C72 90.7(5) .
N10 Cd6 N12 C72 -115.8(5) .
N11 Cd6 N12 C72 165.8(5) .
N9 Cd6 N12 C72 -87.6(5) .
O6 Cd6 N12 C71 -163.4(5) .
O5 Cd6 N12 C71 -96.2(4) .
N10 Cd6 N12 C71 57.3(7) .
N11 Cd6 N12 C71 -21.1(4) .
N9 Cd6 N12 C71 85.5(5) .
C5 N1 C1 C2 -0.9(11) .
Cd2 N1 C1 C2 -172.1(6) .
N1 C1 C2 C3 -0.4(12) .
C1 C2 C3 C4 0.7(12) .
C2 C3 C4 C5 0.2(11) .
C1 N1 C5 C4 1.9(9) .
Cd2 N1 C5 C4 174.1(5) .
C1 N1 C5 C6 179.3(6) .
Cd2 N1 C5 C6 -8.4(7) .
C3 C4 C5 N1 -1.6(10) .
C3 C4 C5 C6 -178.9(6) .
C7 N2 C6 C5 151.1(6) .
Cd2 N2 C6 C5 -31.5(7) .
N1 C5 C6 N2 26.2(9) .
C4 C5 C6 N2 -156.4(6) .
C6 N2 C7 C8 176.3(6) .
Cd2 N2 C7 C8 -0.7(9) .
N2 C7 C8 C9 -161.8(6) .
N2 C7 C8 C13 17.8(10) .
C13 C8 C9 C10 -2.2(9) .
C7 C8 C9 C10 177.5(6) .
C8 C9 C10 C11 3.2(10) .
C9 C10 C11 C12 -0.9(10) .
C10 C11 C12 C13 -2.5(10) .
Cd2 O1 C13 C12 148.1(4) .
Cd1 O1 C13 C12 -40.9(7) .
Cd2 O1 C13 C8 -33.7(7) .
Cd1 O1 C13 C8 137.3(4) .
C11 C12 C13 O1 -178.2(5) .
C11 C12 C13 C8 3.5(9) .
C9 C8 C13 O1 -179.4(5) .
C7 C8 C13 O1 1.0(9) .
C9 C8 C13 C12 -1.1(8) .
C7 C8 C13 C12 179.3(5) .
C18 N3 C14 C15 -0.5(12) .
Cd3 N3 C14 C15 173.9(6) .
N3 C14 C15 C16 2.2(14) .
C14 C15 C16 C17 -2.4(13) .
C15 C16 C17 C18 1.0(12) .
C14 N3 C18 C17 -1.0(10) .
Cd3 N3 C18 C17 -176.0(5) .
C14 N3 C18 C19 -179.0(6) .
Cd3 N3 C18 C19 6.0(7) .
C16 C17 C18 N3 0.7(11) .
C16 C17 C18 C19 178.7(7) .
C20 N4 C19 C18 -148.2(5) .
Cd3 N4 C19 C18 26.4(7) .
N3 C18 C19 N4 -20.7(8) .
C17 C18 C19 N4 161.2(6) .
C19 N4 C20 C21 -177.6(5) .
Cd3 N4 C20 C21 8.3(9) .
N4 C20 C21 C22 -165.1(6) .
N4 C20 C21 C26 16.4(10) .
C26 C21 C22 C23 -2.5(9) .
C20 C21 C22 C23 179.0(6) .
C21 C22 C23 C24 2.8(10) .
C22 C23 C24 C25 -0.4(10) .
C23 C24 C25 C26 -2.4(10) .
Cd3 O2 C26 C25 146.8(4) .
Cd1 O2 C26 C25 -62.6(6) .
Cd3 O2 C26 C21 -32.1(7) .
Cd1 O2 C26 C21 118.5(5) .
C24 C25 C26 O2 -176.4(5) .
C24 C25 C26 C21 2.6(8) .
C22 C21 C26 O2 178.7(5) .
C20 C21 C26 O2 -2.9(9) .
C22 C21 C26 C25 -0.2(8) .
C20 C21 C26 C25 178.2(5) .
C31 N5 C27 C28 -0.7(9) .
Cd3 N5 C27 C28 -166.3(5) .
N5 C27 C28 C29 -0.2(10) .
C27 C28 C29 C30 1.0(12) .
C28 C29 C30 C31 -1.0(13) .
C27 N5 C31 C30 0.7(9) .
Cd3 N5 C31 C30 167.5(5) .
C27 N5 C31 C32 178.3(6) .
Cd3 N5 C31 C32 -14.9(7) .
C29 C30 C31 N5 0.1(11) .
C29 C30 C31 C32 -177.5(7) .
C33 N6 C32 C31 165.4(6) .
Cd3 N6 C32 C31 -24.8(7) .
N5 C31 C32 N6 26.2(8) .
C30 C31 C32 N6 -156.2(6) .
C32 N6 C33 C34 179.5(6) .
Cd3 N6 C33 C34 10.4(9) .
N6 C33 C34 C35 -164.9(6) .
N6 C33 C34 C39 15.9(10) .
C39 C34 C35 C36 -0.6(10) .
C33 C34 C35 C36 -179.8(6) .
C34 C35 C36 C37 2.4(11) .
C35 C36 C37 C38 -1.5(11) .
C36 C37 C38 C39 -1.3(10) .
Cd3 O3 C39 C38 145.5(4) .
Cd1 O3 C39 C38 -52.2(7) .
Cd3 O3 C39 C34 -35.4(6) .
Cd1 O3 C39 C34 126.9(5) .
C37 C38 C39 O3 -177.8(5) .
C37 C38 C39 C34 3.1(9) .
C35 C34 C39 O3 178.8(5) .
C33 C34 C39 O3 -2.0(8) .
C35 C34 C39 C38 -2.1(8) .
C33 C34 C39 C38 177.1(5) .
C44 N7 C40 C41 0.6(11) .
Cd5 N7 C40 C41 167.7(6) .
N7 C40 C41 C42 -0.5(13) .
C40 C41 C42 C43 0.4(12) .
C41 C42 C43 C44 -0.5(12) .
C40 N7 C44 C43 -0.7(10) .
Cd5 N7 C44 C43 -169.1(5) .
C40 N7 C44 C45 -178.7(6) .
Cd5 N7 C44 C45 12.9(7) .
C42 C43 C44 N7 0.7(11) .
C42 C43 C44 C45 178.6(7) .
C46 N8 C45 C44 -151.7(6) .
Cd5 N8 C45 C44 34.0(7) .
N7 C44 C45 N8 -30.7(9) .
C43 C44 C45 N8 151.3(6) .
C45 N8 C46 C47 -177.7(6) .
Cd5 N8 C46 C47 -4.1(9) .
N8 C46 C47 C48 167.4(6) .
N8 C46 C47 C52 -14.0(10) .
C52 C47 C48 C49 0.7(9) .
C46 C47 C48 C49 179.3(6) .
C47 C48 C49 C50 -2.4(10) .
C48 C49 C50 C51 1.1(10) .
C49 C50 C51 C52 1.9(9) .
Cd5 O4 C52 C51 -155.3(4) .
Cd4 O4 C52 C51 39.1(6) .
Cd5 O4 C52 C47 26.4(7) .
Cd4 O4 C52 C47 -139.2(4) .
C50 C51 C52 O4 178.0(5) .
C50 C51 C52 C47 -3.6(8) .
C48 C47 C52 O4 -179.4(5) .
C46 C47 C52 O4 2.1(9) .
C48 C47 C52 C51 2.3(8) .
C46 C47 C52 C51 -176.2(5) .
C57 N9 C53 C54 1.4(10) .
Cd6 N9 C53 C54 -169.1(5) .
N9 C53 C54 C55 -0.6(12) .
C53 C54 C55 C56 -1.0(12) .
C54 C55 C56 C57 1.8(12) .
C53 N9 C57 C56 -0.6(9) .
Cd6 N9 C57 C56 171.0(5) .
C53 N9 C57 C58 175.4(6) .
Cd6 N9 C57 C58 -13.0(7) .
C55 C56 C57 N9 -1.0(11) .
C55 C56 C57 C58 -176.9(6) .
C59 N10 C58 C57 153.1(5) .
Cd6 N10 C58 C57 -24.1(6) .
N9 C57 C58 N10 24.2(8) .
C56 C57 C58 N10 -159.7(6) .
C58 N10 C59 C60 178.3(6) .
Cd6 N10 C59 C60 -4.7(9) .
N10 C59 C60 C61 162.3(6) .
N10 C59 C60 C65 -17.0(10) .
C65 C60 C61 C62 1.6(10) .
C59 C60 C61 C62 -177.7(6) .
C60 C61 C62 C63 -1.4(11) .
C61 C62 C63 C64 -0.8(11) .
C62 C63 C64 C65 3.0(10) .
Cd6 O5 C65 C64 -144.9(4) .
Cd4 O5 C65 C64 59.8(7) .
Cd6 O5 C65 C60 34.0(7) .
Cd4 O5 C65 C60 -121.3(5) .
C63 C64 C65 O5 176.3(5) .
C63 C64 C65 C60 -2.7(9) .
C61 C60 C65 O5 -178.5(5) .
C59 C60 C65 O5 0.7(9) .
C61 C60 C65 C64 0.4(8) .
C59 C60 C65 C64 179.7(5) .
C70 N11 C66 C67 0.3(9) .
Cd6 N11 C66 C67 173.7(5) .
N11 C66 C67 C68 0.5(11) .
C66 C67 C68 C69 -0.4(12) .
C67 C68 C69 C70 -0.4(13) .
C66 N11 C70 C69 -1.1(9) .
Cd6 N11 C70 C69 -175.2(5) .
C66 N11 C70 C71 179.1(6) .
Cd6 N11 C70 C71 5.0(7) .
C68 C69 C70 N11 1.2(11) .
C68 C69 C70 C71 -179.0(7) .
C72 N12 C71 C70 -155.3(6) .
Cd6 N12 C71 C70 31.0(7) .
N11 C70 C71 N12 -23.5(9) .
C69 C70 C71 N12 156.7(6) .
C71 N12 C72 C73 -178.4(6) .
Cd6 N12 C72 C73 -5.5(9) .
N12 C72 C73 C74 167.1(6) .
N12 C72 C73 C78 -15.8(10) .
C78 C73 C74 C75 1.6(10) .
C72 C73 C74 C75 178.9(6) .
C73 C74 C75 C76 -1.1(11) .
C74 C75 C76 C77 -0.9(11) .
C75 C76 C77 C78 2.6(10) .
Cd6 O6 C78 C77 -149.9(4) .
Cd4 O6 C78 C77 48.3(7) .
Cd6 O6 C78 C73 31.1(7) .
Cd4 O6 C78 C73 -130.7(4) .
C76 C77 C78 O6 178.9(5) .
C76 C77 C78 C73 -2.0(9) .
C74 C73 C78 O6 179.0(5) .
C72 C73 C78 O6 2.0(9) .
C74 C73 C78 C77 -0.1(8) .
C72 C73 C78 C77 -177.1(5) .
