#------------------------------------------------------------------------------
#$Date: 2017-01-04 06:04:30 +0200 (Wed, 04 Jan 2017) $
#$Revision: 189804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119310.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_7119310
loop_
_publ_author_name
'Wang, Ying'
'Jia, Wei'
'Chen, Ran'
'Zhao, Xiao-Jun'
'Wang, Zhong-Liang'
_publ_section_title
;
 Guest-induced SC-SC transformation within the first K/Cd heterodimetallic
 triazole complex: a luminescent sensor for high-explosives and cyano
 molecules.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              636
_journal_page_last               639
_journal_paper_doi               10.1039/c6cc09566f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C102 H98 Cd3 Cl6 K2 N36 O12'
_chemical_formula_weight         2648.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.136(3)
_cell_length_b                   13.126(3)
_cell_length_c                   34.238(7)
_cell_measurement_reflns_used    15766
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      28.0349
_cell_measurement_theta_min      1.5515
_cell_volume                     7252(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44639
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.211
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0074(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1731P)²+20.9182P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9602
_reflns_number_total             12543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09566f2.cif
_cod_data_source_block           r130714f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7119310
_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.
;
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.919
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_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 0.80364(2) -0.12133(2) 0.41567(2) 0.04706(9) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 -0.29325(3) 0.2500 0.03003(9) Uani 1 2 d S T P . .
K3 K 0.84368(6) -0.36884(7) 0.32286(3) 0.0413(2) Uani 1 1 d . . . . .
Cl2 Cl 0.77878(11) -0.03922(13) 0.48491(5) 0.0829(5) Uani 1 1 d . . . . .
Cl3 Cl 0.81870(10) -0.20343(11) 0.34713(4) 0.0732(4) Uani 1 1 d . . . . .
Cl4 Cl 0.56601(7) -0.29369(10) 0.31944(3) 0.0504(3) Uani 1 1 d . . . . .
O1 O 0.8356(2) -0.3186(2) 0.25384(9) 0.0535(9) Uani 1 1 d . . . . .
H1A H 0.8782 -0.2897 0.2395 0.080 Uiso 1 1 d R U . . .
H1B H 0.7894 -0.3256 0.2379 0.080 Uiso 1 1 d R U . . .
O5 O 0.9752(3) -0.4289(3) 0.34721(11) 0.0706(10) Uani 1 1 d . U . . .
H5A H 0.9821 -0.4723 0.3664 0.106 Uiso 1 1 d R U . . .
H5B H 1.0238 -0.4106 0.3382 0.106 Uiso 1 1 d R U . . .
O6 O 0.7265(3) -0.4725(3) 0.34470(11) 0.0727(10) Uani 1 1 d . U . . .
H6A H 0.7286 -0.5229 0.3635 0.109 Uiso 1 1 d R U . . .
H6B H 0.6728 -0.4675 0.3354 0.109 Uiso 1 1 d R U . . .
N1 N 0.6859(2) -0.0326(3) 0.39242(10) 0.0383(9) Uani 1 1 d . . . . .
N2 N 0.5718(2) -0.0084(3) 0.35713(12) 0.0520(11) Uani 1 1 d . . . . .
N3 N 0.5740(2) 0.0602(3) 0.38747(10) 0.0384(9) Uani 1 1 d . . . . .
N4 N 0.0183(2) 0.6768(3) 0.44862(12) 0.0464(10) Uani 1 1 d . . . . .
N5 N -0.0140(3) 0.6874(3) 0.48502(14) 0.0606(12) Uani 1 1 d . . . . .
N6 N -0.0842(2) 0.7836(3) 0.44104(13) 0.0485(11) Uani 1 1 d . . . . .
N7 N -0.1107(2) 0.0141(3) 0.39658(12) 0.0458(10) Uani 1 1 d . . . . .
N8 N -0.0697(3) 0.1543(4) 0.36669(15) 0.0755(14) Uani 1 1 d . . . . .
N9 N -0.0092(2) 0.1212(3) 0.39146(10) 0.0369(9) Uani 1 1 d . . . . .
N10 N 0.60660(19) 0.6468(2) 0.44283(9) 0.0330(8) Uani 1 1 d . . . . .
N11 N 0.6368(2) 0.6625(3) 0.47940(10) 0.0450(10) Uani 1 1 d . . . . .
N12 N 0.7115(2) 0.7491(3) 0.43610(10) 0.0347(8) Uani 1 1 d . . . . .
N13 N 0.40889(19) -0.1612(3) 0.26718(10) 0.0353(8) Uani 1 1 d . . . . .
N14 N 0.3633(2) -0.0172(3) 0.29551(13) 0.0649(12) Uani 1 1 d . . . . .
H14 H 0.3615 0.0370 0.3096 0.078 Uiso 1 1 calc R U . . .
N15 N 0.3041(2) -0.0549(3) 0.27090(10) 0.0375(9) Uani 1 1 d . . . . .
N16 N -0.2912(2) 0.4951(3) 0.22232(11) 0.0476(10) Uani 1 1 d . . . . .
C17 C -0.3427(2) 0.5416(3) 0.24817(12) 0.0379(10) Uani 1 1 d . . . . .
H17 H -0.3371 0.5400 0.2752 0.045 Uiso 1 1 calc R U . . .
N18 N -0.3835(3) 0.5706(5) 0.19111(16) 0.0926(18) Uani 1 1 d . . . . .
H18A H -0.4129 0.5929 0.1719 0.111 Uiso 1 1 calc R U . . .
C1 C 0.6397(3) -0.0597(4) 0.36126(14) 0.0478(12) Uani 1 1 d . . . . .
H1 H 0.6554 -0.1111 0.3441 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6422(2) 0.0447(3) 0.40839(13) 0.0403(11) Uani 1 1 d . . . . .
H2 H 0.6575 0.0811 0.4306 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5071(2) 0.1291(3) 0.39333(11) 0.0349(10) Uani 1 1 d . . . . .
C4 C 0.4450(2) 0.1384(4) 0.36507(13) 0.0419(11) Uani 1 1 d . . . . .
H4 H 0.4485 0.1021 0.3418 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3784(3) 0.2016(4) 0.37183(13) 0.0435(11) Uani 1 1 d . . . . .
H5 H 0.3357 0.2043 0.3536 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3734(2) 0.2620(3) 0.40554(11) 0.0295(9) Uani 1 1 d . . . . .
C7 C 0.4364(2) 0.2529(4) 0.43281(12) 0.0396(11) Uani 1 1 d . . . . .
H7 H 0.4341 0.2915 0.4555 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5033(2) 0.1871(4) 0.42715(12) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.5450 0.1823 0.4459 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2997(2) 0.3290(3) 0.41150(11) 0.0309(9) Uani 1 1 d . . . . .
C10 C 0.3043(2) 0.4285(3) 0.42166(11) 0.0306(9) Uani 1 1 d . . . . .
C11 C 0.2291(2) 0.4927(3) 0.42963(12) 0.0325(9) Uani 1 1 d . . . . .
C12 C 0.2120(3) 0.5783(4) 0.40658(15) 0.0546(13) Uani 1 1 d . . . . .
H12 H 0.2491 0.5958 0.3869 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1430(3) 0.6372(4) 0.41179(15) 0.0588(13) Uani 1 1 d . . . . .
H13 H 0.1317 0.6918 0.3953 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0899(3) 0.6129(3) 0.44263(13) 0.0434(11) Uani 1 1 d . . . . .
C15 C 0.1040(3) 0.5300(4) 0.46559(12) 0.0435(11) Uani 1 1 d . . . . .
H15 H 0.0671 0.5135 0.4854 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1742(2) 0.4696(3) 0.45939(12) 0.0387(10) Uani 1 1 d . . . . .
H16 H 0.1841 0.4136 0.4754 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0247(3) 0.7330(4) 0.42290(16) 0.0523(13) Uani 1 1 d . . . . .
H18 H -0.0143 0.7360 0.3962 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0745(3) 0.7530(5) 0.47966(17) 0.0610(15) Uani 1 1 d . . . . .
H19 H -0.1078 0.7767 0.4998 0.073 Uiso 1 1 calc R U . . .
C1A C -0.1296(3) 0.0898(4) 0.37222(15) 0.0599(14) Uani 1 1 d . . . . .
H1AA H -0.1811 0.0959 0.3602 0.072 Uiso 1 1 calc R U . . .
C20 C -0.0365(3) 0.0364(3) 0.40846(15) 0.0492(12) Uani 1 1 d . . . . .
H20 H -0.0064 -0.0017 0.4265 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0677(2) 0.1736(3) 0.39614(11) 0.0357(10) Uani 1 1 d . . . . .
C22 C 0.0792(2) 0.2661(3) 0.37860(12) 0.0373(10) Uani 1 1 d . . . . .
H22 H 0.0370 0.2947 0.3636 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1539(3) 0.3174(3) 0.38316(12) 0.0399(11) Uani 1 1 d . . . . .
H23 H 0.1614 0.3803 0.3712 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2180(2) 0.2750(3) 0.40563(11) 0.0299(9) Uani 1 1 d . . . . .
C25 C 0.2050(3) 0.1804(3) 0.42260(13) 0.0390(11) Uani 1 1 d . . . . .
H25 H 0.2470 0.1504 0.4373 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1303(2) 0.1305(3) 0.41794(13) 0.0394(11) Uani 1 1 d . . . . .
H26 H 0.1222 0.0673 0.4296 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3832(2) 0.4851(3) 0.42644(11) 0.0314(9) Uani 1 1 d . . . . .
C28 C 0.4482(2) 0.4813(3) 0.39800(12) 0.0383(10) Uani 1 1 d . . . . .
H28 H 0.4411 0.4421 0.3756 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5208(2) 0.5345(3) 0.40322(11) 0.0344(10) Uani 1 1 d . . . . .
H29 H 0.5623 0.5321 0.3845 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5310(2) 0.5913(3) 0.43650(11) 0.0342(10) Uani 1 1 d . . . . .
C31 C 0.4694(3) 0.5954(4) 0.46446(12) 0.0436(11) Uani 1 1 d . . . . .
H31 H 0.4771 0.6339 0.4870 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3969(3) 0.5428(3) 0.45899(12) 0.0415(11) Uani 1 1 d . . . . .
H32 H 0.3559 0.5465 0.4780 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6525(2) 0.6986(3) 0.41705(12) 0.0356(10) Uani 1 1 d . . . . .
H33 H 0.6444 0.6992 0.3901 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6999(3) 0.7224(4) 0.47373(13) 0.0473(12) Uani 1 1 d . . . . .
H34 H 0.7341 0.7449 0.4939 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4245(3) -0.0846(4) 0.29242(14) 0.0489(12) Uani 1 1 d . . . . .
H35 H 0.4737 -0.0794 0.3064 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3329(2) -0.1397(3) 0.25383(13) 0.0362(10) Uani 1 1 d . . . . .
H36 H 0.3041 -0.1780 0.2354 0.043 Uiso 1 1 calc R U . . .
C37 C 0.2257(2) -0.0057(3) 0.26714(12) 0.0339(10) Uani 1 1 d . . . . .
C38 C 0.2005(3) 0.0657(3) 0.29450(13) 0.0439(11) Uani 1 1 d . . . . .
H38 H 0.2338 0.0802 0.3160 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1263(3) 0.1147(3) 0.28960(12) 0.0393(10) Uani 1 1 d . . . . .
H39 H 0.1087 0.1603 0.3086 0.047 Uiso 1 1 calc R U . . .
C40 C 0.0773(2) 0.0983(3) 0.25747(12) 0.0340(10) Uani 1 1 d . . . . .
C41 C 0.1022(2) 0.0249(3) 0.23015(13) 0.0380(10) Uani 1 1 d . . . . .
H41 H 0.0684 0.0106 0.2088 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1761(3) -0.0264(3) 0.23461(13) 0.0419(11) Uani 1 1 d . . . . .
H42 H 0.1928 -0.0743 0.2162 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0000 0.1576(4) 0.2500 0.0278(12) Uani 1 2 d S T P . .
C44 C 0.0000 0.2621(4) 0.2500 0.0356(14) Uani 1 2 d S T P . .
C45 C -0.0771(2) 0.3226(3) 0.24454(12) 0.0361(10) Uani 1 1 d . . . . .
C46 C -0.1464(3) 0.3121(4) 0.26883(14) 0.0446(11) Uani 1 1 d . . . . .
H46 H -0.1444 0.2674 0.2899 0.053 Uiso 1 1 calc R U . . .
C47 C -0.2175(3) 0.3677(3) 0.26169(13) 0.0443(11) Uani 1 1 d . . . . .
H47 H -0.2636 0.3595 0.2776 0.053 Uiso 1 1 calc R U . . .
C48 C -0.2201(3) 0.4365(3) 0.23049(13) 0.0432(11) Uani 1 1 d . . . . .
C49 C -0.1497(3) 0.4530(4) 0.20767(13) 0.0451(12) Uani 1 1 d . . . . .
H49 H -0.1503 0.5009 0.1877 0.054 Uiso 1 1 calc R U . . .
C50 C -0.0787(3) 0.3964(3) 0.21549(13) 0.0417(11) Uani 1 1 d . . . . .
H50 H -0.0311 0.4083 0.2009 0.050 Uiso 1 1 calc R U . . .
C51 C -0.3154(3) 0.5144(4) 0.18599(12) 0.0567(13) Uani 1 1 d . . . . .
H51 H -0.2911 0.4939 0.1627 0.068 Uiso 1 1 calc R U . . .
N52 N -0.4024(2) 0.5895(3) 0.22870(10) 0.0391(9) Uani 1 1 d . . . . .
O2 O 0.6031(5) 0.2597(7) 0.3094(2) 0.071(2) Uani 0.5 1 d G U P A 1
H2A H 0.6067 0.2123 0.2926 0.107 Uiso 0.5 1 d G U P A 1
H2B H 0.6115 0.3168 0.2984 0.107 Uiso 0.5 1 d G U P A 1
O4' O 0.7081(5) 0.2124(7) 0.3492(3) 0.082(2) Uani 0.5 1 d G U P B 2
H4'A H 0.6801 0.2668 0.3520 0.123 Uiso 0.5 1 d G U P B 2
H4'B H 0.6965 0.1854 0.3273 0.123 Uiso 0.5 1 d G U P B 2
O4" O 0.5458(7) 0.3477(9) 0.3040(3) 0.102(3) Uani 0.5 1 d G U P C 3
H4"A H 0.5848 0.3785 0.3158 0.153 Uiso 0.5 1 d G U P C 3
H4"B H 0.5435 0.3681 0.2804 0.153 Uiso 0.5 1 d G U P C 3
O4` O 0.6521(7) 0.2694(9) 0.3411(3) 0.103(3) Uani 0.5 1 d G U P D 4
H4`A H 0.6495 0.3295 0.3319 0.154 Uiso 0.5 1 d G U P D 4
H4`B H 0.6898 0.2665 0.3584 0.154 Uiso 0.5 1 d G U P D 4
O3 O 0.0804(7) 0.9281(9) 0.4915(3) 0.1007(18) Uani 0.5 1 d G U P E 6
H3A H 0.0888 0.9095 0.4680 0.151 Uiso 0.5 1 d G U P E 6
H3B H 0.0384 0.9671 0.4923 0.151 Uiso 0.5 1 d G U P E 6
O5' O 0.6699(9) 0.2198(12) 0.4837(3) 0.162(5) Uani 0.5 1 d . . P F 7
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'
K K 0.2009 0.2494 '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
N7 Cd1 N6 92.94(13) 1_655 1_645
N7 Cd1 N1 90.37(12) 1_655 .
N6 Cd1 N1 176.54(13) 1_645 .
N7 Cd1 N12 176.69(12) 1_655 1_545
N6 Cd1 N12 89.59(12) 1_645 1_545
N1 Cd1 N12 87.06(12) . 1_545
N7 Cd1 Cl3 90.33(11) 1_655 .
N6 Cd1 Cl3 92.25(11) 1_645 .
N1 Cd1 Cl3 88.73(10) . .
N12 Cd1 Cl3 91.70(9) 1_545 .
N7 Cd1 Cl2 91.86(11) 1_655 .
N6 Cd1 Cl2 90.23(11) 1_645 .
N1 Cd1 Cl2 88.67(10) . .
N12 Cd1 Cl2 86.00(9) 1_545 .
Cl3 Cd1 Cl2 176.61(5) . .
N52 Cd2 N52 96.98(18) 2_545 1_645
N52 Cd2 N13 173.59(12) 2_545 2_655
N52 Cd2 N13 89.10(12) 1_645 2_655
N52 Cd2 N13 89.10(12) 2_545 .
N52 Cd2 N13 173.59(12) 1_645 .
N13 Cd2 N13 84.89(16) 2_655 .
N52 Cd2 Cl4 89.30(9) 2_545 .
N52 Cd2 Cl4 90.53(9) 1_645 .
N13 Cd2 Cl4 88.61(9) 2_655 .
N13 Cd2 Cl4 91.58(9) . .
N52 Cd2 Cl4 90.53(9) 2_545 2_655
N52 Cd2 Cl4 89.30(9) 1_645 2_655
N13 Cd2 Cl4 91.57(9) 2_655 2_655
N13 Cd2 Cl4 88.61(9) . 2_655
Cl4 Cd2 Cl4 179.75(6) . 2_655
Cl3 K3 O5 109.28(11) . .
Cl3 K3 O6 105.69(11) . .
O5 K3 O6 113.12(15) . .
Cl3 K3 O1 94.79(9) . .
O5 K3 O1 117.66(13) . .
O6 K3 O1 113.86(13) . .
Cl3 K3 H1A 92.7 . .
O5 K3 H1A 105.6 . .
O6 K3 H1A 127.6 . .
O1 K3 H1A 14.1 . .
Cl3 K3 H1B 96.6 . .
O5 K3 H1B 129.3 . .
O6 K3 H1B 100.0 . .
O1 K3 H1B 14.2 . .
H1A K3 H1B 28.3 . .
Cl3 K3 H5A 111.6 . .
O5 K3 H5A 13.7 . .
O6 K3 H5A 99.9 . .
O1 K3 H5A 129.4 . .
H1A K3 H5A 118.3 . .
H1B K3 H5A 139.3 . .
Cl3 K3 H5B 105.8 . .
O5 K3 H5B 13.8 . .
O6 K3 H5B 126.4 . .
O1 K3 H5B 105.4 . .
H1A K3 H5B 92.6 . .
H1B K3 H5B 118.0 . .
H5A K3 H5B 27.6 . .
Cl3 K3 H6A 109.9 . .
O5 K3 H6A 99.2 . .
O6 K3 H6A 14.1 . .
O1 K3 H6A 125.5 . .
H1A K3 H6A 138.5 . .
H1B K3 H6A 112.2 . .
H5A K3 H6A 85.8 . .
H5B K3 H6A 112.7 . .
Cl3 K3 H6B 100.6 . .
O5 K3 H6B 127.0 . .
O6 K3 H6B 14.2 . .
O1 K3 H6B 101.7 . .
H1A K3 H6B 115.7 . .
H1B K3 H6B 87.5 . .
H5A K3 H6B 113.9 . .
H5B K3 H6B 140.0 . .
H6A K3 H6B 28.3 . .
K3 Cl3 Cd1 135.84(6) . .
K3 O1 H1A 125.7 . .
K3 O1 H1B 125.4 . .
H1A O1 H1B 108.9 . .
K3 O5 H5A 125.6 . .
K3 O5 H5B 125.1 . .
H5A O5 H5B 109.3 . .
K3 O6 H6A 125.7 . .
K3 O6 H6B 125.4 . .
H6A O6 H6B 109.0 . .
C1 N1 C2 103.3(3) . .
C1 N1 Cd1 125.3(3) . .
C2 N1 Cd1 130.8(3) . .
C1 N2 N3 103.8(4) . .
C2 N3 N2 109.0(3) . .
C2 N3 C3 130.6(4) . .
N2 N3 C3 120.3(3) . .
C18 N4 N5 110.2(4) . .
C18 N4 C14 129.8(4) . .
N5 N4 C14 120.0(4) . .
C19 N5 N4 103.1(4) . .
C18 N6 C19 102.8(4) . .
C18 N6 Cd1 130.4(4) . 1_465
C19 N6 Cd1 125.9(3) . 1_465
C20 N7 C1A 103.7(4) . .
C20 N7 Cd1 128.9(3) . 1_455
C1A N7 Cd1 127.3(3) . 1_455
C1A N8 N9 103.5(4) . .
C20 N9 N8 107.5(4) . .
C20 N9 C21 130.0(4) . .
N8 N9 C21 122.5(4) . .
C33 N10 N11 109.5(3) . .
C33 N10 C30 129.0(3) . .
N11 N10 C30 121.2(3) . .
C34 N11 N10 103.4(3) . .
C33 N12 C34 103.7(3) . .
C33 N12 Cd1 131.5(3) . 1_565
C34 N12 Cd1 123.9(3) . 1_565
C36 N13 C35 103.3(3) . .
C36 N13 Cd2 130.1(3) . .
C35 N13 Cd2 126.5(3) . .
C35 N14 N15 103.2(4) . .
C35 N14 H14 128.4 . .
N15 N14 H14 128.4 . .
C36 N15 N14 109.1(3) . .
C36 N15 C37 130.1(3) . .
N14 N15 C37 120.7(3) . .
C51 N16 C17 110.1(4) . .
C51 N16 C48 121.9(4) . .
C17 N16 C48 128.0(4) . .
N52 C17 N16 109.3(4) . .
N52 C17 H17 125.4 . .
N16 C17 H17 125.4 . .
C51 N18 N52 114.6(4) . .
C51 N18 H18A 122.7 . .
N52 N18 H18A 122.7 . .
N2 C1 N1 114.5(4) . .
N2 C1 H1 122.7 . .
N1 C1 H1 122.7 . .
N3 C2 N1 109.3(4) . .
N3 C2 H2 125.4 . .
N1 C2 H2 125.4 . .
C8 C3 C4 119.9(4) . .
C8 C3 N3 120.1(3) . .
C4 C3 N3 120.1(4) . .
C5 C4 C3 119.6(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.8(4) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 117.5(4) . .
C7 C6 C9 122.8(4) . .
C5 C6 C9 119.6(3) . .
C6 C7 C8 121.8(4) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C3 C8 C7 119.4(4) . .
C3 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C10 C9 C6 124.1(3) . .
C10 C9 C24 122.3(3) . .
C6 C9 C24 113.6(3) . .
C9 C10 C27 123.9(3) . .
C9 C10 C11 122.9(3) . .
C27 C10 C11 113.2(3) . .
C16 C11 C12 117.7(4) . .
C16 C11 C10 122.0(4) . .
C12 C11 C10 120.3(4) . .
C13 C12 C11 122.6(4) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C12 C13 C14 118.1(4) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C15 C14 C13 121.1(4) . .
C15 C14 N4 121.0(4) . .
C13 C14 N4 117.9(4) . .
C14 C15 C16 120.0(4) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C11 C16 C15 120.5(4) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
N6 C18 N4 110.0(5) . .
N6 C18 H18 125.0 . .
N4 C18 H18 125.0 . .
N5 C19 N6 113.8(5) . .
N5 C19 H19 123.1 . .
N6 C19 H19 123.1 . .
N8 C1A N7 114.2(4) . .
N8 C1A H1AA 122.9 . .
N7 C1A H1AA 122.9 . .
N7 C20 N9 111.0(4) . .
N7 C20 H20 124.5 . .
N9 C20 H20 124.5 . .
C22 C21 C26 120.3(4) . .
C22 C21 N9 119.8(4) . .
C26 C21 N9 119.9(4) . .
C21 C22 C23 120.0(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.5(4) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 118.2(4) . .
C25 C24 C9 119.9(3) . .
C23 C24 C9 121.9(3) . .
C26 C25 C24 120.7(4) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C21 C26 C25 120.4(4) . .
C21 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C32 C27 C28 117.2(4) . .
C32 C27 C10 120.3(3) . .
C28 C27 C10 122.5(3) . .
C29 C28 C27 121.3(4) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C30 C29 C28 119.0(4) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 120.7(4) . .
C29 C30 N10 120.1(3) . .
C31 C30 N10 119.2(4) . .
C32 C31 C30 120.1(4) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C27 C32 C31 121.8(4) . .
C27 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
N12 C33 N10 109.1(3) . .
N12 C33 H33 125.5 . .
N10 C33 H33 125.5 . .
N11 C34 N12 114.2(4) . .
N11 C34 H34 122.9 . .
N12 C34 H34 122.9 . .
N14 C35 N13 114.2(4) . .
N14 C35 H35 122.9 . .
N13 C35 H35 122.9 . .
N13 C36 N15 110.2(3) . .
N13 C36 H36 124.9 . .
N15 C36 H36 124.9 . .
C38 C37 C42 120.2(4) . .
C38 C37 N15 120.5(4) . .
C42 C37 N15 119.3(4) . .
C39 C38 C37 119.5(4) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C38 C39 C40 121.8(4) . .
C38 C39 H39 119.1 . .
C40 C39 H39 119.1 . .
C39 C40 C41 118.5(3) . .
C39 C40 C43 122.4(3) . .
C41 C40 C43 119.1(3) . .
C42 C41 C40 120.8(4) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C37 119.1(4) . .
C41 C42 H42 120.4 . .
C37 C42 H42 120.4 . .
C44 C43 C40 121.5(2) . .
C44 C43 C40 121.5(2) . 2
C40 C43 C40 117.1(5) . 2
C43 C44 C45 122.3(2) . 2
C43 C44 C45 122.3(2) . .
C45 C44 C45 115.5(5) 2 .
C50 C45 C46 118.7(4) . .
C50 C45 C44 118.4(3) . .
C46 C45 C44 122.8(4) . .
C47 C46 C45 120.4(4) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 119.9(4) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.3(4) . .
C49 C48 N16 117.9(4) . .
C47 C48 N16 121.8(4) . .
C50 C49 C48 118.7(4) . .
C50 C49 H49 120.7 . .
C48 C49 H49 120.7 . .
C45 C50 C49 121.6(4) . .
C45 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
N16 C51 N18 102.9(4) . .
N16 C51 H51 128.6 . .
N18 C51 H51 128.6 . .
C17 N52 N18 103.1(4) . .
C17 N52 Cd2 130.4(3) . 1_465
N18 N52 Cd2 125.3(3) . 1_465
H2A O2 H2B 109.5 . .
H4'A O4' H4'B 109.5 . .
H4"A O4" H4"B 109.5 . .
H4`A O4` H4`B 109.5 . .
H3A O3 H3B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7 2.346(4) 1_655
Cd1 N6 2.361(4) 1_645
Cd1 N1 2.364(3) .
Cd1 N12 2.366(3) 1_545
Cd1 Cl3 2.5943(15) .
Cd1 Cl2 2.6362(19) .
Cd2 N52 2.321(3) 2_545
Cd2 N52 2.321(3) 1_645
Cd2 N13 2.349(3) 2_655
Cd2 N13 2.349(3) .
Cd2 Cl4 2.6020(13) .
Cd2 Cl4 2.6021(13) 2_655
K3 Cl3 2.3600(18) .
K3 O5 2.410(4) .
K3 O6 2.449(4) .
K3 O1 2.456(3) .
K3 H1A 3.0896 .
K3 H1B 3.0877 .
K3 H5A 3.0055 .
K3 H5B 3.0019 .
K3 H6A 3.0809 .
K3 H6B 3.0773 .
O1 H1A 0.9268 .
O1 H1B 0.9273 .
O5 H5A 0.8762 .
O5 H5B 0.8776 .
O6 H6A 0.9244 .
O6 H6B 0.9242 .
N1 C1 1.347(6) .
N1 C2 1.352(6) .
N2 C1 1.294(6) .
N2 N3 1.376(5) .
N3 C2 1.327(5) .
N3 C3 1.423(5) .
N4 C18 1.341(6) .
N4 N5 1.360(6) .
N4 C14 1.442(6) .
N5 C19 1.314(7) .
N6 C18 1.324(6) .
N6 C19 1.390(7) .
N6 Cd1 2.361(4) 1_465
N7 C20 1.297(5) .
N7 C1A 1.332(6) .
N7 Cd1 2.346(4) 1_455
N8 C1A 1.298(7) .
N8 N9 1.363(6) .
N9 C20 1.331(6) .
N9 C21 1.428(5) .
N10 C33 1.340(5) .
N10 N11 1.358(5) .
N10 C30 1.436(5) .
N11 C34 1.303(6) .
N12 C33 1.330(5) .
N12 C34 1.349(6) .
N12 Cd1 2.366(3) 1_565
N13 C36 1.338(5) .
N13 C35 1.349(6) .
N14 C35 1.330(6) .
N14 N15 1.364(5) .
N14 H14 0.8600 .
N15 C36 1.340(5) .
N15 C37 1.426(5) .
N16 C51 1.327(6) .
N16 C17 1.361(5) .
N16 C48 1.408(6) .
C17 N52 1.328(5) .
C17 H17 0.9300 .
N18 C51 1.335(7) .
N18 N52 1.347(6) .
N18 H18A 0.8600 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C8 1.387(6) .
C3 C4 1.396(6) .
C4 C5 1.377(6) .
C4 H4 0.9300 .
C5 C6 1.403(6) .
C5 H5 0.9300 .
C6 C7 1.384(5) .
C6 C9 1.493(5) .
C7 C8 1.397(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.353(6) .
C9 C24 1.510(5) .
C10 C27 1.482(5) .
C10 C11 1.504(5) .
C11 C16 1.386(6) .
C11 C12 1.400(6) .
C12 C13 1.368(7) .
C12 H12 0.9300 .
C13 C14 1.399(7) .
C13 H13 0.9300 .
C14 C15 1.362(6) .
C15 C16 1.398(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C1A H1AA 0.9300 .
C20 H20 0.9300 .
C21 C22 1.367(6) .
C21 C26 1.375(6) .
C22 C23 1.389(6) .
C22 H22 0.9300 .
C23 C24 1.403(6) .
C23 H23 0.9300 .
C24 C25 1.386(6) .
C25 C26 1.381(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.365(6) .
C27 C28 1.435(6) .
C28 C29 1.374(6) .
C28 H28 0.9300 .
C29 C30 1.371(6) .
C29 H29 0.9300 .
C30 C31 1.384(6) .
C31 C32 1.371(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.387(6) .
C37 C42 1.396(6) .
C38 C39 1.369(6) .
C38 H38 0.9300 .
C39 C40 1.370(6) .
C39 H39 0.9300 .
C40 C41 1.403(6) .
C40 C43 1.491(5) .
C41 C42 1.378(6) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.371(8) .
C43 C40 1.491(5) 2
C44 C45 1.488(5) 2
C44 C45 1.488(5) .
C45 C50 1.389(6) .
C45 C46 1.402(6) .
C46 C47 1.381(6) .
C46 H46 0.9300 .
C47 C48 1.399(6) .
C47 H47 0.9300 .
C48 C49 1.398(6) .
C49 C50 1.390(6) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 H51 0.9300 .
N52 Cd2 2.321(3) 1_465
O2 H2A 0.8502 .
O2 H2B 0.8503 .
O4' H4'A 0.8500 .
O4' H4'B 0.8499 .
O4" H4"A 0.8500 .
O4" H4"B 0.8500 .
O4` H4`A 0.8500 .
O4` H4`B 0.8496 .
O3 H3A 0.8504 .
O3 H3B 0.8497 .
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
C17 H17 O6 0.93 2.59 3.490(6) 162.1 1_465
C1 H1 Cl3 0.93 2.90 3.485(5) 122.0 .
C1 H1 Cl4 0.93 2.92 3.590(5) 130.0 .
C4 H4 N14 0.93 2.62 3.400(6) 142.4 .
C18 H18 O5 0.93 2.74 3.351(7) 123.8 1_465
C1A H1AA O4' 0.93 2.38 3.172(10) 142.7 1_455
C29 H29 O6 0.93 2.98 3.883(6) 163.4 1_565
C33 H33 Cl4 0.93 2.73 3.619(4) 160.4 1_565
C34 H34 Cl2 0.93 2.94 3.399(5) 111.9 1_565
C35 H35 N2 0.93 2.52 3.395(6) 156.3 .
C36 H36 O1 0.93 2.94 3.602(5) 129.5 2_655
C42 H42 Cl3 0.93 2.76 3.639(5) 158.3 2_655
O1 H1B N16 0.93 2.74 3.364(5) 125.4 1_645
N18 H18A Cl4 0.86 2.90 3.460(6) 124.4 2_565
O6 H6B Cl4 0.92 2.91 3.598(5) 132.4 .
C2 H2 O5' 0.93 2.58 3.483(14) 163.4 .
C8 H8 O5' 0.93 2.44 3.336(13) 161.0 .
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_4
C1 N2 N3 C2 -1.3(5) . .
C1 N2 N3 C3 -178.1(4) . .
C18 N4 N5 C19 -1.8(5) . .
C14 N4 N5 C19 177.3(4) . .
C1A N8 N9 C20 2.9(6) . .
C1A N8 N9 C21 -177.2(4) . .
C33 N10 N11 C34 -0.5(5) . .
C30 N10 N11 C34 -174.2(4) . .
C35 N14 N15 C36 -1.6(5) . .
C35 N14 N15 C37 177.3(4) . .
C51 N16 C17 N52 1.6(5) . .
C48 N16 C17 N52 179.8(4) . .
N3 N2 C1 N1 1.6(5) . .
C2 N1 C1 N2 -1.3(5) . .
Cd1 N1 C1 N2 170.8(3) . .
N2 N3 C2 N1 0.5(5) . .
C3 N3 C2 N1 176.9(4) . .
C1 N1 C2 N3 0.4(5) . .
Cd1 N1 C2 N3 -171.1(3) . .
C2 N3 C3 C8 -6.0(7) . .
N2 N3 C3 C8 170.0(4) . .
C2 N3 C3 C4 174.0(4) . .
N2 N3 C3 C4 -9.9(6) . .
C8 C3 C4 C5 -3.0(7) . .
N3 C3 C4 C5 176.9(4) . .
C3 C4 C5 C6 3.8(7) . .
C4 C5 C6 C7 -2.6(6) . .
C4 C5 C6 C9 -179.8(4) . .
C5 C6 C7 C8 0.7(6) . .
C9 C6 C7 C8 177.9(4) . .
C4 C3 C8 C7 1.2(6) . .
N3 C3 C8 C7 -178.7(4) . .
C6 C7 C8 C3 -0.1(7) . .
C7 C6 C9 C10 51.5(6) . .
C5 C6 C9 C10 -131.5(4) . .
C7 C6 C9 C24 -127.8(4) . .
C5 C6 C9 C24 49.3(5) . .
C6 C9 C10 C27 2.9(6) . .
C24 C9 C10 C27 -177.9(3) . .
C6 C9 C10 C11 -176.5(3) . .
C24 C9 C10 C11 2.6(6) . .
C9 C10 C11 C16 61.1(6) . .
C27 C10 C11 C16 -118.4(4) . .
C9 C10 C11 C12 -118.4(5) . .
C27 C10 C11 C12 62.1(5) . .
C16 C11 C12 C13 -1.7(7) . .
C10 C11 C12 C13 177.8(5) . .
C11 C12 C13 C14 3.0(8) . .
C12 C13 C14 C15 -3.3(7) . .
C12 C13 C14 N4 178.5(4) . .
C18 N4 C14 C15 -150.8(5) . .
N5 N4 C14 C15 30.3(6) . .
C18 N4 C14 C13 27.5(7) . .
N5 N4 C14 C13 -151.4(4) . .
C13 C14 C15 C16 2.2(7) . .
N4 C14 C15 C16 -179.5(4) . .
C12 C11 C16 C15 0.6(6) . .
C10 C11 C16 C15 -179.0(4) . .
C14 C15 C16 C11 -0.9(7) . .
C19 N6 C18 N4 -0.6(5) . .
Cd1 N6 C18 N4 -170.2(3) 1_465 .
N5 N4 C18 N6 1.6(5) . .
C14 N4 C18 N6 -177.4(4) . .
N4 N5 C19 N6 1.5(6) . .
C18 N6 C19 N5 -0.6(6) . .
Cd1 N6 C19 N5 169.7(3) 1_465 .
N9 N8 C1A N7 -4.1(6) . .
C20 N7 C1A N8 3.7(6) . .
Cd1 N7 C1A N8 -179.6(4) 1_455 .
C1A N7 C20 N9 -1.6(5) . .
Cd1 N7 C20 N9 -178.3(3) 1_455 .
N8 N9 C20 N7 -0.8(6) . .
C21 N9 C20 N7 179.3(4) . .
C20 N9 C21 C22 -173.0(4) . .
N8 N9 C21 C22 7.0(6) . .
C20 N9 C21 C26 7.6(7) . .
N8 N9 C21 C26 -172.3(4) . .
C26 C21 C22 C23 -0.8(6) . .
N9 C21 C22 C23 179.9(4) . .
C21 C22 C23 C24 0.1(6) . .
C22 C23 C24 C25 0.8(6) . .
C22 C23 C24 C9 -179.4(4) . .
C10 C9 C24 C25 -132.8(4) . .
C6 C9 C24 C25 46.5(5) . .
C10 C9 C24 C23 47.5(6) . .
C6 C9 C24 C23 -133.3(4) . .
C23 C24 C25 C26 -1.0(6) . .
C9 C24 C25 C26 179.2(4) . .
C22 C21 C26 C25 0.5(6) . .
N9 C21 C26 C25 179.9(4) . .
C24 C25 C26 C21 0.4(7) . .
C9 C10 C27 C32 -131.2(4) . .
C11 C10 C27 C32 48.2(5) . .
C9 C10 C27 C28 48.0(6) . .
C11 C10 C27 C28 -132.5(4) . .
C32 C27 C28 C29 -0.7(6) . .
C10 C27 C28 C29 -179.9(4) . .
C27 C28 C29 C30 0.7(6) . .
C28 C29 C30 C31 -0.2(6) . .
C28 C29 C30 N10 179.4(4) . .
C33 N10 C30 C29 39.2(6) . .
N11 N10 C30 C29 -148.5(4) . .
C33 N10 C30 C31 -141.3(4) . .
N11 N10 C30 C31 31.0(6) . .
C29 C30 C31 C32 -0.3(7) . .
N10 C30 C31 C32 -179.8(4) . .
C28 C27 C32 C31 0.2(6) . .
C10 C27 C32 C31 179.5(4) . .
C30 C31 C32 C27 0.2(7) . .
C34 N12 C33 N10 1.8(5) . .
Cd1 N12 C33 N10 -168.2(3) 1_565 .
N11 N10 C33 N12 -0.8(5) . .
C30 N10 C33 N12 172.2(4) . .
N10 N11 C34 N12 1.8(5) . .
C33 N12 C34 N11 -2.3(5) . .
Cd1 N12 C34 N11 168.7(3) 1_565 .
N15 N14 C35 N13 1.0(6) . .
C36 N13 C35 N14 -0.1(5) . .
Cd2 N13 C35 N14 177.1(3) . .
C35 N13 C36 N15 -1.0(5) . .
Cd2 N13 C36 N15 -178.0(3) . .
N14 N15 C36 N13 1.7(5) . .
C37 N15 C36 N13 -177.1(4) . .
C36 N15 C37 C38 163.3(4) . .
N14 N15 C37 C38 -15.3(6) . .
C36 N15 C37 C42 -19.7(7) . .
N14 N15 C37 C42 161.7(4) . .
C42 C37 C38 C39 0.8(7) . .
N15 C37 C38 C39 177.7(4) . .
C37 C38 C39 C40 -2.7(7) . .
C38 C39 C40 C41 3.7(6) . .
C38 C39 C40 C43 -174.5(4) . .
C39 C40 C41 C42 -2.9(6) . .
C43 C40 C41 C42 175.4(4) . .
C40 C41 C42 C37 1.0(6) . .
C38 C37 C42 C41 0.0(6) . .
N15 C37 C42 C41 -177.0(4) . .
C39 C40 C43 C44 52.7(4) . .
C41 C40 C43 C44 -125.6(3) . .
C39 C40 C43 C40 -127.3(4) . 2
C41 C40 C43 C40 54.4(3) . 2
C40 C43 C44 C45 3.1(3) . 2
C40 C43 C44 C45 -176.9(3) 2 2
C40 C43 C44 C45 -176.9(3) . .
C40 C43 C44 C45 3.1(3) 2 .
C43 C44 C45 C50 -126.7(3) . .
C45 C44 C45 C50 53.3(3) 2 .
C43 C44 C45 C46 57.0(5) . .
C45 C44 C45 C46 -123.0(5) 2 .
C50 C45 C46 C47 5.8(7) . .
C44 C45 C46 C47 -177.8(4) . .
C45 C46 C47 C48 -1.2(7) . .
C46 C47 C48 C49 -3.3(7) . .
C46 C47 C48 N16 -179.7(4) . .
C51 N16 C48 C49 41.5(7) . .
C17 N16 C48 C49 -136.5(5) . .
C51 N16 C48 C47 -142.0(5) . .
C17 N16 C48 C47 39.9(7) . .
C47 C48 C49 C50 3.0(7) . .
N16 C48 C49 C50 179.5(4) . .
C46 C45 C50 C49 -6.1(7) . .
C44 C45 C50 C49 177.4(4) . .
C48 C49 C50 C45 1.8(7) . .
C17 N16 C51 N18 -1.7(6) . .
C48 N16 C51 N18 179.9(5) . .
N52 N18 C51 N16 1.4(7) . .
N16 C17 N52 N18 -0.6(5) . .
N16 C17 N52 Cd2 -168.6(3) . 1_465
C51 N18 N52 C17 -0.5(6) . .
C51 N18 N52 Cd2 168.3(4) . 1_465
