#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:47:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179674 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512615.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_4512615
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Pan, Mei'
'Wu, Kai'
'Chen, Ling'
'Jiang, Ji-Jun'
'Wang, Da-Wei'
'Shi, Jian-Ying'
'Su, Cheng-Yong'
_publ_section_title
;
 Assembly of Binuclear, Tetranuclear, and Multinuclear Complexes from
 Pincer-Like Mononuclear Metallotectons: Structural Diversity Dependent on
 Precursors
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              625
_journal_paper_doi               10.1021/cg501306n
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C126 H140 Cd4 Cl8 N32 O40'
_chemical_formula_weight         3475.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.146(5)
_cell_angle_beta                 96.060(5)
_cell_angle_gamma                91.536(5)
_cell_formula_units_Z            1
_cell_length_a                   14.1870(10)
_cell_length_b                   14.5672(9)
_cell_length_c                   19.9189(9)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1038
_cell_measurement_theta_min      2.6923
_cell_volume                     3808.5(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24871
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.383
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         14593
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                8986
_reflns_number_total             14593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501306n_si_001.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512610--4512617.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4512615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.20054(4) 0.42293(4) 0.74320(3) 0.02607(19) Uani 1 1 d . . .
Cd2 Cd 0.32304(4) 1.12110(4) 1.27975(3) 0.01989(17) Uani 1 1 d . . .
C1 C 0.0099(6) 0.5066(6) 0.6600(4) 0.0251(18) Uani 1 1 d . . .
C2 C -0.0736(7) 0.4774(7) 0.6771(5) 0.040(2) Uani 1 1 d . . .
H2A H -0.0729 0.4448 0.7096 0.048 Uiso 1 1 calc R . .
C3 C -0.1590(7) 0.4964(8) 0.6462(5) 0.046(2) Uani 1 1 d . . .
H3A H -0.2158 0.4771 0.6584 0.055 Uiso 1 1 calc R . .
C4 C -0.1606(8) 0.5446(8) 0.5965(6) 0.055(3) Uani 1 1 d . . .
H4A H -0.2187 0.5562 0.5757 0.066 Uiso 1 1 calc R . .
C5 C -0.0778(8) 0.5749(7) 0.5781(5) 0.044(2) Uani 1 1 d . . .
H5A H -0.0788 0.6068 0.5452 0.053 Uiso 1 1 calc R . .
C6 C 0.0072(7) 0.5561(6) 0.6103(4) 0.034(2) Uani 1 1 d . . .
C7 C 0.1579(7) 0.5432(6) 0.6492(5) 0.036(2) Uani 1 1 d . . .
C8 C 0.3107(8) 0.6030(9) 0.6182(6) 0.061(3) Uani 1 1 d . . .
H8A H 0.3782 0.6047 0.6303 0.092 Uiso 1 1 calc R . .
H8B H 0.2914 0.6691 0.6304 0.092 Uiso 1 1 calc R . .
H8C H 0.2941 0.5672 0.5671 0.092 Uiso 1 1 calc R . .
C9 C 0.2614(7) 0.5530(7) 0.6597(5) 0.037(2) Uani 1 1 d . . .
C10 C 0.4052(7) 0.5293(9) 0.7206(6) 0.056(3) Uani 1 1 d . . .
H10A H 0.4276 0.5969 0.7303 0.068 Uiso 1 1 calc R . .
H10B H 0.4318 0.4872 0.6780 0.068 Uiso 1 1 calc R . .
C11 C 0.4404(7) 0.5018(8) 0.7841(5) 0.055(3) Uani 1 1 d . . .
H11A H 0.5063 0.5269 0.7992 0.066 Uiso 1 1 calc R . .
H11B H 0.4050 0.5363 0.8237 0.066 Uiso 1 1 calc R . .
C12 C 0.4352(7) 0.3941(8) 0.7745(5) 0.051(3) Uani 1 1 d . . .
H12A H 0.4559 0.3557 0.7283 0.061 Uiso 1 1 calc R . .
H12B H 0.4780 0.3849 0.8125 0.061 Uiso 1 1 calc R . .
C13 C 0.4068(8) 0.2320(8) 0.8197(7) 0.068(4) Uani 1 1 d . . .
H13A H 0.4674 0.2603 0.8167 0.102 Uiso 1 1 calc R . .
H13B H 0.3998 0.1638 0.7883 0.102 Uiso 1 1 calc R . .
H13C H 0.4030 0.2372 0.8687 0.102 Uiso 1 1 calc R . .
C14 C 0.3289(7) 0.2866(8) 0.7965(5) 0.048(3) Uani 1 1 d . . .
C15 C 0.2266(7) 0.2536(7) 0.7977(5) 0.042(2) Uani 1 1 d . . .
C16 C 0.0738(7) 0.2444(6) 0.7819(4) 0.030(2) Uani 1 1 d . . .
C17 C -0.0214(7) 0.2540(7) 0.7651(5) 0.040(2) Uani 1 1 d . . .
H17A H -0.0407 0.2980 0.7432 0.048 Uiso 1 1 calc R . .
C18 C -0.0859(8) 0.1976(7) 0.7815(5) 0.048(3) Uani 1 1 d . . .
H18A H -0.1501 0.2027 0.7691 0.057 Uiso 1 1 calc R . .
C19 C -0.0604(9) 0.1318(7) 0.8162(5) 0.054(3) Uani 1 1 d . . .
H19A H -0.1069 0.0979 0.8296 0.065 Uiso 1 1 calc R . .
C20 C 0.0354(10) 0.1180(7) 0.8305(5) 0.056(3) Uani 1 1 d . . .
H20A H 0.0540 0.0719 0.8507 0.067 Uiso 1 1 calc R . .
C21 C 0.1022(8) 0.1747(7) 0.8137(5) 0.041(2) Uani 1 1 d . . .
C22 C 0.2355(7) 0.5361(7) 0.9163(4) 0.037(2) Uani 1 1 d . . .
H22A H 0.2566 0.4754 0.9145 0.044 Uiso 1 1 calc R . .
C23 C 0.2576(7) 0.6152(7) 0.9790(4) 0.037(2) Uani 1 1 d . . .
H23A H 0.2955 0.6081 1.0176 0.044 Uiso 1 1 calc R . .
C24 C 0.2245(5) 0.7059(6) 0.9859(4) 0.0226(17) Uani 1 1 d . . .
C25 C 0.1675(7) 0.7084(7) 0.9248(4) 0.042(2) Uani 1 1 d . . .
H25A H 0.1418 0.7669 0.9258 0.050 Uiso 1 1 calc R . .
C26 C 0.1502(7) 0.6268(6) 0.8650(5) 0.039(2) Uani 1 1 d . . .
H26A H 0.1106 0.6307 0.8259 0.047 Uiso 1 1 calc R . .
C27 C 0.2502(6) 0.7958(6) 1.0519(4) 0.0225(17) Uani 1 1 d . . .
C28 C 0.2957(7) 0.7928(6) 1.1161(4) 0.035(2) Uani 1 1 d . . .
H28A H 0.3109 0.7328 1.1195 0.042 Uiso 1 1 calc R . .
C29 C 0.3182(7) 0.8799(6) 1.1749(4) 0.032(2) Uani 1 1 d . . .
H29A H 0.3487 0.8760 1.2174 0.038 Uiso 1 1 calc R . .
C30 C 0.2567(8) 0.9692(7) 1.1128(5) 0.046(3) Uani 1 1 d . . .
H30A H 0.2424 1.0300 1.1105 0.055 Uiso 1 1 calc R . .
C31 C 0.2317(8) 0.8875(7) 1.0517(5) 0.044(3) Uani 1 1 d . . .
H31A H 0.2022 0.8941 1.0099 0.053 Uiso 1 1 calc R . .
C32 C 0.5169(6) 1.0118(6) 1.3377(4) 0.0242(18) Uani 1 1 d . . .
C33 C 0.5941(6) 1.0348(7) 1.3086(5) 0.031(2) Uani 1 1 d . . .
H33A H 0.5907 1.0767 1.2827 0.038 Uiso 1 1 calc R . .
C34 C 0.6767(6) 0.9919(7) 1.3202(5) 0.042(2) Uani 1 1 d . . .
H34A H 0.7303 1.0053 1.3013 0.050 Uiso 1 1 calc R . .
C35 C 0.6830(7) 0.9309(7) 1.3583(5) 0.047(3) Uani 1 1 d . . .
H35A H 0.7402 0.9029 1.3637 0.056 Uiso 1 1 calc R . .
C36 C 0.6083(7) 0.9096(7) 1.3886(5) 0.042(2) Uani 1 1 d . . .
H36A H 0.6136 0.8693 1.4158 0.051 Uiso 1 1 calc R . .
C37 C 0.5241(6) 0.9503(6) 1.3776(4) 0.031(2) Uani 1 1 d . . .
C38 C 0.3773(6) 0.9947(6) 1.3707(4) 0.0220(17) Uani 1 1 d . . .
C39 C 0.2357(6) 0.9483(7) 1.4189(5) 0.040(2) Uani 1 1 d . . .
H39A H 0.1693 0.9589 1.4201 0.061 Uiso 1 1 calc R . .
H39B H 0.2676 0.9712 1.4676 0.061 Uiso 1 1 calc R . .
H39C H 0.2433 0.8791 1.3957 0.061 Uiso 1 1 calc R . .
C40 C 0.2767(6) 1.0025(6) 1.3784(4) 0.0262(18) Uani 1 1 d . . .
C41 C 0.1325(6) 1.0737(6) 1.3554(4) 0.0279(18) Uani 1 1 d . . .
H41A H 0.1179 1.0696 1.4007 0.034 Uiso 1 1 calc R . .
H41B H 0.0934 1.0224 1.3162 0.034 Uiso 1 1 calc R . .
C42 C 0.1074(6) 1.1743(6) 1.3536(4) 0.032(2) Uani 1 1 d . . .
H42A H 0.0506 1.1926 1.3771 0.038 Uiso 1 1 calc R . .
H42B H 0.1584 1.2227 1.3821 0.038 Uiso 1 1 calc R . .
C43 C 0.0907(6) 1.1812(7) 1.2804(4) 0.033(2) Uani 1 1 d . . .
H43A H 0.0511 1.1239 1.2478 0.040 Uiso 1 1 calc R . .
H43B H 0.0567 1.2393 1.2838 0.040 Uiso 1 1 calc R . .
C44 C 0.0990(7) 1.2639(8) 1.1706(5) 0.045(3) Uani 1 1 d . . .
H44A H 0.0434 1.2563 1.1923 0.067 Uiso 1 1 calc R . .
H44B H 0.0876 1.2281 1.1192 0.067 Uiso 1 1 calc R . .
H44C H 0.1130 1.3325 1.1799 0.067 Uiso 1 1 calc R . .
C45 C 0.1808(6) 1.2247(6) 1.2022(4) 0.0268(18) Uani 1 1 d . . .
C46 C 0.2746(6) 1.2288(6) 1.1756(4) 0.0232(17) Uani 1 1 d . . .
C47 C 0.4218(6) 1.2106(6) 1.1606(4) 0.0303(19) Uani 1 1 d . . .
C48 C 0.5168(6) 1.1894(7) 1.1642(5) 0.039(2) Uani 1 1 d . . .
H48A H 0.5426 1.1598 1.1956 0.047 Uiso 1 1 calc R . .
C49 C 0.5722(7) 1.2150(8) 1.1180(6) 0.055(3) Uani 1 1 d . . .
H49A H 0.6358 1.2012 1.1180 0.066 Uiso 1 1 calc R . .
C50 C 0.5320(8) 1.2612(8) 1.0721(6) 0.050(3) Uani 1 1 d . . .
H50A H 0.5703 1.2780 1.0425 0.060 Uiso 1 1 calc R . .
C51 C 0.4409(7) 1.2820(7) 1.0691(5) 0.043(2) Uani 1 1 d . . .
H51A H 0.4156 1.3122 1.0380 0.052 Uiso 1 1 calc R . .
C52 C 0.3846(6) 1.2567(6) 1.1144(4) 0.032(2) Uani 1 1 d . . .
C53 C 0.4264(7) 1.2807(6) 1.4353(4) 0.040(2) Uani 1 1 d . . .
H53A H 0.4234 1.2242 1.4467 0.049 Uiso 1 1 calc R . .
C54 C 0.4718(7) 1.3674(6) 1.4877(4) 0.040(2) Uani 1 1 d . . .
H54A H 0.4992 1.3670 1.5321 0.048 Uiso 1 1 calc R . .
C55 C 0.4759(5) 1.4534(6) 1.4736(4) 0.0249(18) Uani 1 1 d . . .
C56 C 0.4297(6) 1.4485(6) 1.4063(4) 0.0272(18) Uani 1 1 d . . .
H56A H 0.4276 1.5049 1.3948 0.033 Uiso 1 1 calc R . .
C57 C 0.3875(6) 1.3599(6) 1.3573(4) 0.033(2) Uani 1 1 d . . .
H57A H 0.3576 1.3581 1.3129 0.040 Uiso 1 1 calc R . .
C58 C 0.1032(10) 0.3177(9) -0.0002(6) 0.069(4) Uani 1 1 d . . .
H58A H 0.1009 0.2496 -0.0234 0.083 Uiso 1 1 calc R . .
C59 C 0.0352(9) 0.3679(8) -0.0236(5) 0.060(3) Uani 1 1 d . . .
H59A H -0.0111 0.3340 -0.0620 0.072 Uiso 1 1 calc R . .
C60 C 0.0352(7) 0.4706(8) 0.0106(5) 0.045(3) Uani 1 1 d . . .
C61 C 0.1086(9) 0.5146(9) 0.0666(7) 0.082(5) Uani 1 1 d . . .
H61A H 0.1126 0.5826 0.0909 0.099 Uiso 1 1 calc R . .
C62 C 0.1758(11) 0.4587(11) 0.0866(8) 0.095(5) Uani 1 1 d . . .
H62A H 0.2243 0.4904 0.1239 0.113 Uiso 1 1 calc R . .
N1 N 0.1048(5) 0.4993(5) 0.6827(3) 0.0285(16) Uani 1 1 d . . .
N2 N 0.1026(6) 0.5783(5) 0.6053(4) 0.0355(18) Uani 1 1 d . . .
H2B H 0.1224 0.6087 0.5790 0.043 Uiso 1 1 calc R . .
N3 N 0.3016(5) 0.5201(6) 0.7050(4) 0.0370(18) Uani 1 1 d . . .
N4 N 0.3407(5) 0.3586(6) 0.7768(4) 0.0377(19) Uani 1 1 d . . .
N5 N 0.1559(5) 0.2923(5) 0.7730(3) 0.0293(16) Uani 1 1 d . . .
N6 N 0.1992(7) 0.1831(6) 0.8223(4) 0.048(2) Uani 1 1 d . . .
H6A H 0.2362 0.1496 0.8402 0.058 Uiso 1 1 calc R . .
N7 N 0.1856(5) 0.5404(5) 0.8576(3) 0.0273(16) Uani 1 1 d . . .
N8 N 0.2995(5) 0.9689(5) 1.1751(3) 0.0278(16) Uani 1 1 d . . .
N9 N 0.4237(5) 1.0404(5) 1.3343(3) 0.0247(15) Uani 1 1 d . . .
N10 N 0.4357(5) 0.9428(5) 1.3983(4) 0.0312(17) Uani 1 1 d . . .
H10C H 0.4205 0.9104 1.4246 0.037 Uiso 1 1 calc R . .
N11 N 0.2322(5) 1.0558(5) 1.3484(3) 0.0222(14) Uani 1 1 d . . .
N12 N 0.1810(5) 1.1867(5) 1.2497(3) 0.0258(15) Uani 1 1 d . . .
N13 N 0.3509(5) 1.1936(5) 1.1983(3) 0.0239(15) Uani 1 1 d . . .
N14 N 0.2920(5) 1.2685(5) 1.1249(4) 0.0317(17) Uani 1 1 d . . .
H14A H 0.2518 1.2957 1.1038 0.038 Uiso 1 1 calc R . .
N15 N 0.3879(5) 1.2751(5) 1.3711(3) 0.0259(15) Uani 1 1 d . . .
N16 N 0.1727(7) 0.3608(8) 0.0539(5) 0.058(3) Uani 1 1 d . . .
Cl1 Cl 0.25146(17) 0.28473(16) 0.56417(10) 0.0352(5) Uani 1 1 d . . .
Cl2 Cl 0.1825(2) 0.8393(2) 1.7717(2) 0.0821(12) Uani 1 1 d . . .
Cl3 Cl 0.3201(2) 0.6617(2) 1.2813(2) 0.0707(9) Uani 1 1 d . . .
O1 O 0.1962(5) 0.2884(5) 0.6217(3) 0.0426(16) Uani 1 1 d . . .
O2 O 0.2434(5) 0.1867(5) 0.5118(3) 0.0463(18) Uani 1 1 d . . .
O3 O 0.2169(6) 0.3528(5) 0.5318(3) 0.056(2) Uani 1 1 d . . .
O4 O 0.3491(5) 0.3125(5) 0.5954(3) 0.0462(17) Uani 1 1 d . . .
O5 O 0.1251(6) 0.7541(6) 1.7567(4) 0.066(2) Uani 1 1 d . . .
O6 O 0.2017(11) 0.8800(9) 1.8571(7) 0.161(6) Uani 1 1 d . . .
O7 O 0.1348(7) 0.9131(7) 1.7551(6) 0.099(3) Uani 1 1 d . . .
O8 O 0.2713(6) 0.8293(10) 1.7538(7) 0.124(5) Uani 1 1 d . . .
O9 O 0.3759(7) 0.6336(8) 1.3323(6) 0.098(4) Uani 1 1 d . . .
O10 O 0.2309(7) 0.6792(10) 1.2973(8) 0.139(5) Uani 1 1 d . . .
O11 O 0.3607(8) 0.7438(9) 1.2735(6) 0.115(4) Uani 1 1 d . . .
O12 O 0.3223(11) 0.5930(13) 1.2144(10) 0.282(13) Uani 1 1 d . . .
Cl4 Cl 0.5000 0.5000 1.0000 0.0493(9) Uani 1 2 d S . 1
O13 O 0.5265(12) 0.3942(12) 0.9753(8) 0.067(4) Uani 0.50 1 d P . 1
O14 O 0.4581(11) 0.5153(12) 0.9421(7) 0.060(4) Uani 0.50 1 d P . 1
O15 O 0.5819(12) 0.5571(13) 1.0327(9) 0.074(5) Uani 0.50 1 d P . 1
O16 O 0.4327(14) 0.5037(13) 1.0477(9) 0.076(5) Uani 0.50 1 d P . 1
Cl5 Cl 0.0000 1.0000 1.0000 0.110(2) Uani 1 2 d SD . 2
O17 O -0.0188(13) 1.0956(11) 0.9971(9) 0.070(5) Uani 0.50 1 d PD . 2
O18 O 0.0452(16) 0.9328(17) 0.9504(14) 0.133(10) Uani 0.50 1 d PD . 2
O19 O -0.0951(14) 0.9450(11) 0.9918(10) 0.159(15) Uani 0.50 1 d PD A 2
O20 O 0.0366(13) 1.0192(18) 1.0759(8) 0.101(8) Uani 0.50 1 d PD . 2
O1W O -0.0486(11) 1.1330(11) 1.4828(8) 0.167(6) Uiso 1 1 d . . .
O2W O 0.3013(14) 0.0736(14) 0.9052(10) 0.202(7) Uiso 1 1 d . . .
O3W O 0.1183(10) 0.7154(11) 0.5383(7) 0.147(5) Uiso 1 1 d . . .
O21 O 0.4096(5) 0.8015(5) 1.4595(4) 0.0548(19) Uiso 1 1 d . . .
C63 C 0.3404(9) 0.7873(9) 1.5038(6) 0.065(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cd1 N5 126.2(3) . .
N1 Cd1 N7 93.8(2) . .
N5 Cd1 N7 94.2(2) . .
N1 Cd1 N3 73.3(3) . .
N5 Cd1 N3 156.5(3) . .
N7 Cd1 N3 97.6(2) . .
N1 Cd1 N4 157.2(3) . .
N5 Cd1 N4 72.8(3) . .
N7 Cd1 N4 97.3(2) . .
N3 Cd1 N4 85.5(3) . .
N1 Cd1 O1 84.8(2) . .
N5 Cd1 O1 81.0(2) . .
N7 Cd1 O1 172.7(2) . .
N3 Cd1 O1 88.8(2) . .
N4 Cd1 O1 86.5(2) . .
N13 Cd2 N9 129.8(2) . .
N13 Cd2 N12 71.7(2) . .
N9 Cd2 N12 158.5(2) . .
N13 Cd2 N11 157.4(2) . .
N9 Cd2 N11 72.4(2) . .
N12 Cd2 N11 86.1(2) . .
N13 Cd2 N15 85.5(2) . .
N9 Cd2 N15 88.9(2) . .
N12 Cd2 N15 94.0(2) . .
N11 Cd2 N15 101.1(2) . .
N13 Cd2 N8 85.2(2) . .
N9 Cd2 N8 87.2(2) . .
N12 Cd2 N8 95.4(2) . .
N11 Cd2 N8 92.5(2) . .
N15 Cd2 N8 164.0(2) . .
C2 C1 N1 132.8(8) . .
C2 C1 C6 119.0(8) . .
N1 C1 C6 108.1(7) . .
C1 C2 C3 119.9(9) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C2 C3 C4 120.4(10) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 121.0(10) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 117.7(9) . .
C4 C5 H5A 121.2 . .
C6 C5 H5A 121.2 . .
C5 C6 N2 132.5(8) . .
C5 C6 C1 121.9(9) . .
N2 C6 C1 105.6(8) . .
N1 C7 N2 111.2(8) . .
N1 C7 C9 124.2(8) . .
N2 C7 C9 124.6(8) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 C7 116.3(8) . .
N3 C9 C8 125.6(9) . .
C7 C9 C8 118.1(9) . .
N3 C10 C11 113.0(8) . .
N3 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
N3 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 118.4(9) . .
C12 C11 H11A 107.7 . .
C10 C11 H11A 107.7 . .
C12 C11 H11B 107.7 . .
C10 C11 H11B 107.7 . .
H11A C11 H11B 107.1 . .
N4 C12 C11 112.0(9) . .
N4 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
N4 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 C13 125.6(11) . .
N4 C14 C15 116.4(9) . .
C13 C14 C15 118.0(10) . .
N5 C15 N6 113.5(9) . .
N5 C15 C14 121.0(9) . .
N6 C15 C14 125.4(9) . .
C17 C16 N5 131.7(8) . .
C17 C16 C21 120.1(9) . .
N5 C16 C21 108.2(8) . .
C18 C17 C16 118.3(9) . .
C18 C17 H17A 120.8 . .
C16 C17 H17A 120.8 . .
C17 C18 C19 123.0(11) . .
C17 C18 H18A 118.5 . .
C19 C18 H18A 118.5 . .
C20 C19 C18 119.3(10) . .
C20 C19 H19A 120.4 . .
C18 C19 H19A 120.4 . .
C19 C20 C21 118.2(9) . .
C19 C20 H20A 120.9 . .
C21 C20 H20A 120.9 . .
N6 C21 C20 133.8(10) . .
N6 C21 C16 105.3(8) . .
C20 C21 C16 120.9(10) . .
N7 C22 C23 123.7(8) . .
N7 C22 H22A 118.1 . .
C23 C22 H22A 118.1 . .
C22 C23 C24 120.7(8) . .
C22 C23 H23A 119.7 . .
C24 C23 H23A 119.7 . .
C23 C24 C25 115.1(7) . .
C23 C24 C27 122.9(7) . .
C25 C24 C27 122.0(7) . .
C26 C25 C24 120.0(8) . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
N7 C26 C25 124.5(8) . .
N7 C26 H26A 117.7 . .
C25 C26 H26A 117.7 . .
C31 C27 C28 116.1(7) . .
C31 C27 C24 121.1(7) . .
C28 C27 C24 122.8(7) . .
C29 C28 C27 119.3(8) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
N8 C29 C28 124.7(7) . .
N8 C29 H29A 117.7 . .
C28 C29 H29A 117.7 . .
N8 C30 C31 125.3(8) . .
N8 C30 H30A 117.3 . .
C31 C30 H30A 117.3 . .
C30 C31 C27 120.1(8) . .
C30 C31 H31A 120.0 . .
C27 C31 H31A 120.0 . .
C33 C32 N9 130.2(7) . .
C33 C32 C37 121.1(8) . .
N9 C32 C37 108.7(7) . .
C32 C33 C34 116.0(8) . .
C32 C33 H33A 122.0 . .
C34 C33 H33A 122.0 . .
C35 C34 C33 122.7(9) . .
C35 C34 H34A 118.6 . .
C33 C34 H34A 118.6 . .
C34 C35 C36 121.8(9) . .
C34 C35 H35A 119.1 . .
C36 C35 H35A 119.1 . .
C35 C36 C37 117.2(9) . .
C35 C36 H36A 121.4 . .
C37 C36 H36A 121.4 . .
C36 C37 N10 132.6(8) . .
C36 C37 C32 121.2(8) . .
N10 C37 C32 106.2(7) . .
N10 C38 N9 111.5(7) . .
N10 C38 C40 125.4(7) . .
N9 C38 C40 123.2(7) . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N11 C40 C38 116.5(7) . .
N11 C40 C39 126.3(8) . .
C38 C40 C39 117.2(7) . .
N11 C41 C42 112.9(7) . .
N11 C41 H41A 109.0 . .
C42 C41 H41A 109.0 . .
N11 C41 H41B 109.0 . .
C42 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
C43 C42 C41 116.3(7) . .
C43 C42 H42A 108.2 . .
C41 C42 H42A 108.2 . .
C43 C42 H42B 108.2 . .
C41 C42 H42B 108.2 . .
H42A C42 H42B 107.4 . .
N12 C43 C42 112.2(7) . .
N12 C43 H43A 109.2 . .
C42 C43 H43A 109.2 . .
N12 C43 H43B 109.2 . .
C42 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N12 C45 C46 114.2(7) . .
N12 C45 C44 127.5(8) . .
C46 C45 C44 118.3(7) . .
N13 C46 N14 112.0(7) . .
N13 C46 C45 123.3(7) . .
N14 C46 C45 124.7(7) . .
C48 C47 C52 121.0(8) . .
C48 C47 N13 129.9(8) . .
C52 C47 N13 109.1(8) . .
C47 C48 C49 116.8(9) . .
C47 C48 H48A 121.6 . .
C49 C48 H48A 121.6 . .
C50 C49 C48 120.5(10) . .
C50 C49 H49A 119.7 . .
C48 C49 H49A 119.7 . .
C51 C50 C49 122.5(9) . .
C51 C50 H50A 118.7 . .
C49 C50 H50A 118.7 . .
C50 C51 C52 117.8(9) . .
C50 C51 H51A 121.1 . .
C52 C51 H51A 121.1 . .
N14 C52 C47 106.4(7) . .
N14 C52 C51 132.3(8) . .
C47 C52 C51 121.3(9) . .
N15 C53 C54 123.3(8) . .
N15 C53 H53A 118.3 . .
C54 C53 H53A 118.3 . .
C55 C54 C53 120.2(8) . .
C55 C54 H54A 119.9 . .
C53 C54 H54A 119.9 . .
C54 C55 C56 116.3(7) . .
C54 C55 C55 122.4(9) . 2_688
C56 C55 C55 121.3(9) . 2_688
C57 C56 C55 120.0(7) . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
N15 C57 C56 122.7(7) . .
N15 C57 H57A 118.6 . .
C56 C57 H57A 118.6 . .
N16 C58 C59 123.9(11) . .
N16 C58 H58A 118.1 . .
C59 C58 H58A 118.1 . .
C58 C59 C60 119.9(10) . .
C58 C59 H59A 120.0 . .
C60 C59 H59A 120.0 . .
C61 C60 C59 115.5(9) . .
C61 C60 C60 121.2(13) . 2_565
C59 C60 C60 123.3(12) . 2_565
C60 C61 C62 121.2(12) . .
C60 C61 H61A 119.4 . .
C62 C61 H61A 119.4 . .
N16 C62 C61 121.8(12) . .
N16 C62 H62A 119.1 . .
C61 C62 H62A 119.1 . .
C7 N1 C1 107.1(7) . .
C7 N1 Cd1 109.7(6) . .
C1 N1 Cd1 142.4(5) . .
C7 N2 C6 107.8(7) . .
C7 N2 H2B 126.1 . .
C6 N2 H2B 126.1 . .
C9 N3 C10 120.0(8) . .
C9 N3 Cd1 114.6(6) . .
C10 N3 Cd1 124.5(7) . .
C14 N4 C12 119.7(9) . .
C14 N4 Cd1 115.5(7) . .
C12 N4 Cd1 124.8(7) . .
C15 N5 C16 105.4(8) . .
C15 N5 Cd1 113.8(6) . .
C16 N5 Cd1 140.2(6) . .
C15 N6 C21 107.6(8) . .
C15 N6 H6A 126.2 . .
C21 N6 H6A 126.2 . .
C26 N7 C22 115.7(7) . .
C26 N7 Cd1 121.4(5) . .
C22 N7 Cd1 120.2(6) . .
C29 N8 C30 114.5(7) . .
C29 N8 Cd2 125.8(5) . .
C30 N8 Cd2 119.5(6) . .
C38 N9 C32 105.3(6) . .
C38 N9 Cd2 112.1(5) . .
C32 N9 Cd2 142.1(5) . .
C38 N10 C37 108.4(6) . .
C38 N10 H10C 125.8 . .
C37 N10 H10C 125.8 . .
C40 N11 C41 121.7(6) . .
C40 N11 Cd2 115.5(5) . .
C41 N11 Cd2 122.8(5) . .
C45 N12 C43 117.9(7) . .
C45 N12 Cd2 117.6(5) . .
C43 N12 Cd2 124.4(5) . .
C46 N13 C47 105.5(6) . .
C46 N13 Cd2 113.0(5) . .
C47 N13 Cd2 141.4(5) . .
C52 N14 C46 106.9(7) . .
C52 N14 H14A 126.6 . .
C46 N14 H14A 126.6 . .
C53 N15 C57 117.4(7) . .
C53 N15 Cd2 121.8(5) . .
C57 N15 Cd2 120.8(5) . .
C62 N16 C58 117.7(10) . .
O2 Cl1 O3 110.8(4) . .
O2 Cl1 O4 109.9(4) . .
O3 Cl1 O4 110.2(5) . .
O2 Cl1 O1 109.1(4) . .
O3 Cl1 O1 108.9(4) . .
O4 Cl1 O1 107.9(4) . .
O8 Cl2 O5 117.8(7) . .
O8 Cl2 O7 114.8(6) . .
O5 Cl2 O7 113.2(6) . .
O8 Cl2 O6 101.4(8) . .
O5 Cl2 O6 102.2(6) . .
O7 Cl2 O6 104.7(7) . .
O10 Cl3 O12 112.4(10) . .
O10 Cl3 O11 108.9(7) . .
O12 Cl3 O11 101.2(13) . .
O10 Cl3 O9 112.9(7) . .
O12 Cl3 O9 109.0(10) . .
O11 Cl3 O9 111.8(7) . .
Cl1 O1 Cd1 127.8(4) . .
O14 Cl4 O14 180.000(8) . 2_667
O14 Cl4 O15 64.8(9) . 2_667
O14 Cl4 O15 115.2(9) 2_667 2_667
O14 Cl4 O15 115.2(9) . .
O14 Cl4 O15 64.8(9) 2_667 .
O15 Cl4 O15 180.0(9) 2_667 .
O14 Cl4 O16 70.7(9) . 2_667
O14 Cl4 O16 109.3(9) 2_667 2_667
O15 Cl4 O16 113.8(10) 2_667 2_667
O15 Cl4 O16 66.2(10) . 2_667
O14 Cl4 O16 109.3(9) . .
O14 Cl4 O16 70.7(9) 2_667 .
O15 Cl4 O16 66.2(10) 2_667 .
O15 Cl4 O16 113.8(10) . .
O16 Cl4 O16 180.000(9) 2_667 .
O14 Cl4 O13 72.2(9) . 2_667
O14 Cl4 O13 107.8(9) 2_667 2_667
O15 Cl4 O13 106.4(10) 2_667 2_667
O15 Cl4 O13 73.6(10) . 2_667
O16 Cl4 O13 103.5(9) 2_667 2_667
O16 Cl4 O13 76.5(9) . 2_667
O14 Cl4 O13 107.8(9) . .
O14 Cl4 O13 72.2(9) 2_667 .
O15 Cl4 O13 73.6(10) 2_667 .
O15 Cl4 O13 106.4(10) . .
O16 Cl4 O13 76.5(9) 2_667 .
O16 Cl4 O13 103.5(9) . .
O13 Cl4 O13 180.000(7) 2_667 .
Cl4 O13 O14 49.0(7) . 2_667
Cl4 O13 O15 49.3(7) . 2_667
O14 O13 O15 83.9(11) 2_667 2_667
Cl4 O13 O16 49.1(7) . 2_667
O14 O13 O16 79.5(10) 2_667 2_667
O15 O13 O16 82.1(10) 2_667 2_667
Cl4 O14 O15 58.6(8) . 2_667
Cl4 O14 O16 56.7(8) . 2_667
O15 O14 O16 99.7(13) 2_667 2_667
Cl4 O14 O13 58.7(7) . 2_667
O15 O14 O13 94.5(11) 2_667 2_667
O16 O14 O13 88.9(11) 2_667 2_667
Cl4 O15 O14 56.5(9) . 2_667
Cl4 O15 O16 58.2(10) . 2_667
O14 O15 O16 98.0(14) 2_667 2_667
Cl4 O15 O13 57.1(8) . 2_667
O14 O15 O13 92.4(13) 2_667 2_667
O16 O15 O13 89.8(11) 2_667 2_667
Cl4 O16 O15 55.7(9) . 2_667
Cl4 O16 O14 52.6(8) . 2_667
O15 O16 O14 94.7(13) 2_667 2_667
Cl4 O16 O13 54.4(8) . 2_667
O15 O16 O13 87.5(11) 2_667 2_667
O14 O16 O13 85.1(12) 2_667 2_667
O18 Cl5 O18 180(2) . 2_577
O18 Cl5 O17 122.8(13) . .
O18 Cl5 O17 57.2(13) 2_577 .
O18 Cl5 O17 57.2(13) . 2_577
O18 Cl5 O17 122.8(13) 2_577 2_577
O17 Cl5 O17 180.000(10) . 2_577
O18 Cl5 O20 64.9(14) . 2_577
O18 Cl5 O20 115.1(14) 2_577 2_577
O17 Cl5 O20 74.6(11) . 2_577
O17 Cl5 O20 105.4(11) 2_577 2_577
O18 Cl5 O20 115.1(14) . .
O18 Cl5 O20 64.9(14) 2_577 .
O17 Cl5 O20 105.4(11) . .
O17 Cl5 O20 74.6(11) 2_577 .
O20 Cl5 O20 180.000(10) 2_577 .
O18 Cl5 O19 101.7(13) . .
O18 Cl5 O19 78.3(13) 2_577 .
O17 Cl5 O19 107.3(10) . .
O17 Cl5 O19 72.7(10) 2_577 .
O20 Cl5 O19 77.7(10) 2_577 .
O20 Cl5 O19 102.3(10) . .
O18 Cl5 O19 78.3(13) . 2_577
O18 Cl5 O19 101.7(13) 2_577 2_577
O17 Cl5 O19 72.7(10) . 2_577
O17 Cl5 O19 107.3(10) 2_577 2_577
O20 Cl5 O19 102.3(10) 2_577 2_577
O20 Cl5 O19 77.7(10) . 2_577
O19 Cl5 O19 180.000(3) . 2_577
O18 O17 Cl5 57.7(9) 2_577 .
Cl5 O18 O17 65.1(11) . 2_577
Cl5 O18 O20 61.4(10) . 2_577
O17 O18 O20 108.5(16) 2_577 2_577
O18 O20 Cl5 53.7(9) 2_577 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.288(7) .
Cd1 N5 2.281(7) .
Cd1 N7 2.340(6) .
Cd1 N3 2.352(7) .
Cd1 N4 2.357(8) .
Cd1 O1 2.499(6) .
Cd2 N13 2.293(6) .
Cd2 N9 2.300(6) .
Cd2 N12 2.365(7) .
Cd2 N11 2.383(6) .
Cd2 N15 2.405(6) .
Cd2 N8 2.419(6) .
C1 C2 1.364(12) .
C1 N1 1.393(11) .
C1 C6 1.418(11) .
C2 C3 1.381(13) .
C2 H2A 0.9300 .
C3 C4 1.404(13) .
C3 H3A 0.9300 .
C4 C5 1.374(15) .
C4 H4A 0.9300 .
C5 C6 1.386(13) .
C5 H5A 0.9300 .
C6 N2 1.406(12) .
C7 N1 1.347(10) .
C7 N2 1.357(12) .
C7 C9 1.457(13) .
C8 C9 1.494(12) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N3 1.259(12) .
C10 N3 1.462(12) .
C10 C11 1.502(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.509(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N4 1.435(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.507(13) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N4 1.259(13) .
C14 C15 1.521(15) .
C15 N5 1.302(11) .
C15 N6 1.353(12) .
C16 C17 1.379(13) .
C16 N5 1.402(11) .
C16 C21 1.424(12) .
C17 C18 1.355(13) .
C17 H17A 0.9300 .
C18 C19 1.404(14) .
C18 H18A 0.9300 .
C19 C20 1.395(16) .
C19 H19A 0.9300 .
C20 C21 1.384(14) .
C20 H20A 0.9300 .
C21 N6 1.365(13) .
C22 N7 1.323(10) .
C22 C23 1.359(12) .
C22 H22A 0.9300 .
C23 C24 1.379(11) .
C23 H23A 0.9300 .
C24 C25 1.400(11) .
C24 C27 1.486(10) .
C25 C26 1.340(12) .
C25 H25A 0.9300 .
C26 N7 1.332(10) .
C26 H26A 0.9300 .
C27 C31 1.369(11) .
C27 C28 1.386(10) .
C28 C29 1.383(11) .
C28 H28A 0.9300 .
C29 N8 1.328(10) .
C29 H29A 0.9300 .
C30 N8 1.324(10) .
C30 C31 1.366(12) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.379(11) .
C32 N9 1.400(10) .
C32 C37 1.394(11) .
C33 C34 1.380(12) .
C33 H33A 0.9300 .
C34 C35 1.361(13) .
C34 H34A 0.9300 .
C35 C36 1.355(13) .
C35 H35A 0.9300 .
C36 C37 1.380(12) .
C36 H36A 0.9300 .
C37 N10 1.375(11) .
C38 N10 1.340(10) .
C38 N9 1.352(10) .
C38 C40 1.455(11) .
C39 C40 1.467(11) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 N11 1.280(10) .
C41 N11 1.457(10) .
C41 C42 1.531(11) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.491(11) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N12 1.489(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.486(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N12 1.257(10) .
C45 C46 1.492(11) .
C46 N13 1.316(10) .
C46 N14 1.372(10) .
C47 C48 1.392(12) .
C47 C52 1.392(11) .
C47 N13 1.384(10) .
C48 C49 1.409(13) .
C48 H48A 0.9300 .
C49 C50 1.404(14) .
C49 H49A 0.9300 .
C50 C51 1.336(14) .
C50 H50A 0.9300 .
C51 C52 1.401(12) .
C51 H51A 0.9300 .
C52 N14 1.358(11) .
C53 N15 1.310(10) .
C53 C54 1.401(12) .
C53 H53A 0.9300 .
C54 C55 1.381(11) .
C54 H54A 0.9300 .
C55 C56 1.404(11) .
C55 C55 1.478(15) 2_688
C56 C57 1.380(11) .
C56 H56A 0.9300 .
C57 N15 1.358(10) .
C57 H57A 0.9300 .
C58 N16 1.335(15) .
C58 C59 1.368(14) .
C58 H58A 0.9300 .
C59 C60 1.402(15) .
C59 H59A 0.9300 .
C60 C61 1.393(15) .
C60 C60 1.458(19) 2_565
C61 C62 1.389(16) .
C61 H61A 0.9300 .
C62 N16 1.334(16) .
C62 H62A 0.9300 .
N2 H2B 0.8600 .
N6 H6A 0.8600 .
N10 H10C 0.8600 .
N14 H14A 0.8600 .
Cl1 O2 1.425(6) .
Cl1 O3 1.436(6) .
Cl1 O4 1.441(7) .
Cl1 O1 1.441(6) .
Cl2 O8 1.342(9) .
Cl2 O5 1.385(8) .
Cl2 O7 1.404(9) .
Cl2 O6 1.577(13) .
Cl3 O10 1.346(9) .
Cl3 O12 1.351(15) .
Cl3 O11 1.378(10) .
Cl3 O9 1.405(9) .
Cl4 O14 1.334(13) .
Cl4 O14 1.334(13) 2_667
Cl4 O15 1.366(16) 2_667
Cl4 O15 1.366(16) .
Cl4 O16 1.405(19) 2_667
Cl4 O16 1.405(19) .
Cl4 O13 1.511(16) 2_667
Cl4 O13 1.511(16) .
O13 O14 1.68(2) 2_667
O13 O15 1.73(2) 2_667
O13 O16 1.81(2) 2_667
O14 O15 1.45(2) 2_667
O14 O16 1.59(2) 2_667
O14 O13 1.68(2) 2_667
O15 O14 1.45(2) 2_667
O15 O16 1.51(2) 2_667
O15 O13 1.73(2) 2_667
O16 O15 1.51(2) 2_667
O16 O14 1.59(2) 2_667
O16 O13 1.81(2) 2_667
Cl5 O18 1.348(15) .
Cl5 O18 1.348(15) 2_577
Cl5 O17 1.445(14) .
Cl5 O17 1.445(14) 2_577
Cl5 O20 1.468(14) 2_577
Cl5 O20 1.468(14) .
Cl5 O19 1.513(18) .
Cl5 O19 1.513(18) 2_577
O17 O18 1.34(3) 2_577
O18 O17 1.34(3) 2_577
O18 O20 1.51(3) 2_577
O20 O18 1.51(3) 2_577
O21 C63 1.445(13) .
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
N1 C1 C2 C3 178.9(9) . .
C6 C1 C2 C3 0.0(13) . .
C1 C2 C3 C4 0.7(15) . .
C2 C3 C4 C5 -0.7(16) . .
C3 C4 C5 C6 0.0(15) . .
C4 C5 C6 N2 -178.4(9) . .
C4 C5 C6 C1 0.7(14) . .
C2 C1 C6 C5 -0.7(13) . .
N1 C1 C6 C5 -179.9(8) . .
C2 C1 C6 N2 178.6(8) . .
N1 C1 C6 N2 -0.6(9) . .
N1 C7 C9 N3 -2.2(13) . .
N2 C7 C9 N3 176.9(8) . .
N1 C7 C9 C8 179.5(9) . .
N2 C7 C9 C8 -1.5(13) . .
N3 C10 C11 C12 73.4(12) . .
C10 C11 C12 N4 -77.6(11) . .
N4 C14 C15 N5 6.2(13) . .
C13 C14 C15 N5 -174.5(9) . .
N4 C14 C15 N6 -174.7(8) . .
C13 C14 C15 N6 4.6(14) . .
N5 C16 C17 C18 -178.9(9) . .
C21 C16 C17 C18 1.7(13) . .
C16 C17 C18 C19 1.6(14) . .
C17 C18 C19 C20 -4.6(15) . .
C18 C19 C20 C21 4.0(15) . .
C19 C20 C21 N6 177.3(10) . .
C19 C20 C21 C16 -0.8(14) . .
C17 C16 C21 N6 179.3(8) . .
N5 C16 C21 N6 -0.2(9) . .
C17 C16 C21 C20 -2.2(13) . .
N5 C16 C21 C20 178.4(8) . .
N7 C22 C23 C24 3.1(15) . .
C22 C23 C24 C25 0.4(13) . .
C22 C23 C24 C27 -177.1(8) . .
C23 C24 C25 C26 -1.0(14) . .
C27 C24 C25 C26 176.5(9) . .
C24 C25 C26 N7 -1.8(16) . .
C23 C24 C27 C31 167.0(9) . .
C25 C24 C27 C31 -10.3(13) . .
C23 C24 C27 C28 -11.4(12) . .
C25 C24 C27 C28 171.3(9) . .
C31 C27 C28 C29 0.8(13) . .
C24 C27 C28 C29 179.3(8) . .
C27 C28 C29 N8 -0.1(15) . .
N8 C30 C31 C27 0.5(18) . .
C28 C27 C31 C30 -0.9(15) . .
C24 C27 C31 C30 -179.5(9) . .
N9 C32 C33 C34 -178.2(8) . .
C37 C32 C33 C34 1.2(13) . .
C32 C33 C34 C35 -0.3(14) . .
C33 C34 C35 C36 -1.3(16) . .
C34 C35 C36 C37 1.9(15) . .
C35 C36 C37 N10 178.3(10) . .
C35 C36 C37 C32 -0.9(14) . .
C33 C32 C37 C36 -0.7(13) . .
N9 C32 C37 C36 178.9(8) . .
C33 C32 C37 N10 180.0(8) . .
N9 C32 C37 N10 -0.4(9) . .
N10 C38 C40 N11 179.8(7) . .
N9 C38 C40 N11 0.2(11) . .
N10 C38 C40 C39 -0.8(12) . .
N9 C38 C40 C39 179.6(8) . .
N11 C41 C42 C43 80.6(9) . .
C41 C42 C43 N12 -76.5(10) . .
N12 C45 C46 N13 1.7(12) . .
C44 C45 C46 N13 -177.9(8) . .
N12 C45 C46 N14 -178.8(8) . .
C44 C45 C46 N14 1.6(12) . .
C52 C47 C48 C49 -1.3(14) . .
N13 C47 C48 C49 179.4(9) . .
C47 C48 C49 C50 1.1(16) . .
C48 C49 C50 C51 -0.7(18) . .
C49 C50 C51 C52 0.4(17) . .
C48 C47 C52 N14 -178.7(8) . .
N13 C47 C52 N14 0.7(10) . .
C48 C47 C52 C51 1.1(14) . .
N13 C47 C52 C51 -179.5(8) . .
C50 C51 C52 N14 179.1(10) . .
C50 C51 C52 C47 -0.6(15) . .
N15 C53 C54 C55 1.5(16) . .
C53 C54 C55 C56 2.2(13) . .
C53 C54 C55 C55 -179.1(10) . 2_688
C54 C55 C56 C57 -3.0(12) . .
C55 C55 C56 C57 178.2(9) 2_688 .
C55 C56 C57 N15 0.3(13) . .
N16 C58 C59 C60 -0.9(19) . .
C58 C59 C60 C61 1.4(17) . .
C58 C59 C60 C60 -179.6(12) . 2_565
C59 C60 C61 C62 -0.7(19) . .
C60 C60 C61 C62 -179.7(13) 2_565 .
C60 C61 C62 N16 -1(2) . .
N2 C7 N1 C1 -0.5(9) . .
C9 C7 N1 C1 178.7(8) . .
N2 C7 N1 Cd1 172.1(5) . .
C9 C7 N1 Cd1 -8.7(10) . .
C2 C1 N1 C7 -178.4(10) . .
C6 C1 N1 C7 0.6(9) . .
C2 C1 N1 Cd1 13.1(16) . .
C6 C1 N1 Cd1 -167.8(6) . .
N5 Cd1 N1 C7 -155.2(5) . .
N7 Cd1 N1 C7 106.8(5) . .
N3 Cd1 N1 C7 10.0(5) . .
N4 Cd1 N1 C7 -12.5(10) . .
O1 Cd1 N1 C7 -80.3(5) . .
N5 Cd1 N1 C1 13.1(10) . .
N7 Cd1 N1 C1 -84.9(9) . .
N3 Cd1 N1 C1 178.3(9) . .
N4 Cd1 N1 C1 155.9(8) . .
O1 Cd1 N1 C1 88.0(9) . .
N1 C7 N2 C6 0.1(9) . .
C9 C7 N2 C6 -179.1(8) . .
C5 C6 N2 C7 179.5(9) . .
C1 C6 N2 C7 0.3(9) . .
C7 C9 N3 C10 -178.3(8) . .
C8 C9 N3 C10 0.0(14) . .
C7 C9 N3 Cd1 11.8(10) . .
C8 C9 N3 Cd1 -169.9(8) . .
C11 C10 N3 C9 170.5(9) . .
C11 C10 N3 Cd1 -20.6(12) . .
N1 Cd1 N3 C9 -12.3(6) . .
N5 Cd1 N3 C9 136.5(7) . .
N7 Cd1 N3 C9 -104.0(6) . .
N4 Cd1 N3 C9 159.2(7) . .
O1 Cd1 N3 C9 72.6(6) . .
N1 Cd1 N3 C10 178.3(8) . .
N5 Cd1 N3 C10 -32.8(11) . .
N7 Cd1 N3 C10 86.6(7) . .
N4 Cd1 N3 C10 -10.2(7) . .
O1 Cd1 N3 C10 -96.7(7) . .
C13 C14 N4 C12 0.6(14) . .
C15 C14 N4 C12 179.9(8) . .
C13 C14 N4 Cd1 179.2(8) . .
C15 C14 N4 Cd1 -1.5(10) . .
C11 C12 N4 C14 -153.6(9) . .
C11 C12 N4 Cd1 27.9(11) . .
N1 Cd1 N4 C14 -150.7(7) . .
N5 Cd1 N4 C14 -1.5(6) . .
N7 Cd1 N4 C14 90.6(7) . .
N3 Cd1 N4 C14 -172.2(7) . .
O1 Cd1 N4 C14 -83.1(7) . .
N1 Cd1 N4 C12 27.8(11) . .
N5 Cd1 N4 C12 177.1(7) . .
N7 Cd1 N4 C12 -90.8(7) . .
N3 Cd1 N4 C12 6.3(7) . .
O1 Cd1 N4 C12 95.4(7) . .
N6 C15 N5 C16 0.2(10) . .
C14 C15 N5 C16 179.5(8) . .
N6 C15 N5 Cd1 173.4(5) . .
C14 C15 N5 Cd1 -7.3(10) . .
C17 C16 N5 C15 -179.4(9) . .
C21 C16 N5 C15 0.0(9) . .
C17 C16 N5 Cd1 10.3(15) . .
C21 C16 N5 Cd1 -170.3(6) . .
N1 Cd1 N5 C15 170.4(5) . .
N7 Cd1 N5 C15 -91.8(6) . .
N3 Cd1 N5 C15 28.3(10) . .
N4 Cd1 N5 C15 4.6(6) . .
O1 Cd1 N5 C15 93.6(6) . .
N1 Cd1 N5 C16 -19.9(9) . .
N7 Cd1 N5 C16 77.9(8) . .
N3 Cd1 N5 C16 -162.0(7) . .
N4 Cd1 N5 C16 174.3(9) . .
O1 Cd1 N5 C16 -96.6(8) . .
N5 C15 N6 C21 -0.4(10) . .
C14 C15 N6 C21 -179.6(8) . .
C20 C21 N6 C15 -177.9(10) . .
C16 C21 N6 C15 0.3(10) . .
C25 C26 N7 C22 4.9(15) . .
C25 C26 N7 Cd1 -156.5(8) . .
C23 C22 N7 C26 -5.6(14) . .
C23 C22 N7 Cd1 156.1(8) . .
N1 Cd1 N7 C26 -14.1(7) . .
N5 Cd1 N7 C26 -140.8(7) . .
N3 Cd1 N7 C26 59.5(7) . .
N4 Cd1 N7 C26 146.0(7) . .
O1 Cd1 N7 C26 -93.1(19) . .
N1 Cd1 N7 C22 -174.8(7) . .
N5 Cd1 N7 C22 58.5(7) . .
N3 Cd1 N7 C22 -101.1(7) . .
N4 Cd1 N7 C22 -14.7(7) . .
O1 Cd1 N7 C22 106.2(18) . .
C28 C29 N8 C30 -0.4(14) . .
C28 C29 N8 Cd2 173.4(7) . .
C31 C30 N8 C29 0.2(15) . .
C31 C30 N8 Cd2 -174.0(9) . .
N13 Cd2 N8 C29 149.1(7) . .
N9 Cd2 N8 C29 18.8(7) . .
N12 Cd2 N8 C29 -139.8(7) . .
N11 Cd2 N8 C29 -53.5(7) . .
N15 Cd2 N8 C29 94.5(10) . .
N13 Cd2 N8 C30 -37.4(7) . .
N9 Cd2 N8 C30 -167.7(7) . .
N12 Cd2 N8 C30 33.7(8) . .
N11 Cd2 N8 C30 120.0(7) . .
N15 Cd2 N8 C30 -91.9(11) . .
N10 C38 N9 C32 2.1(8) . .
C40 C38 N9 C32 -178.2(7) . .
N10 C38 N9 Cd2 176.1(5) . .
C40 C38 N9 Cd2 -4.3(9) . .
C33 C32 N9 C38 178.6(9) . .
C37 C32 N9 C38 -1.0(9) . .
C33 C32 N9 Cd2 7.7(15) . .
C37 C32 N9 Cd2 -171.8(6) . .
N13 Cd2 N9 C38 -170.5(5) . .
N12 Cd2 N9 C38 8.2(9) . .
N11 Cd2 N9 C38 4.3(5) . .
N15 Cd2 N9 C38 106.3(5) . .
N8 Cd2 N9 C38 -89.2(5) . .
N13 Cd2 N9 C32 -0.1(10) . .
N12 Cd2 N9 C32 178.6(7) . .
N11 Cd2 N9 C32 174.7(9) . .
N15 Cd2 N9 C32 -83.3(8) . .
N8 Cd2 N9 C32 81.2(8) . .
N9 C38 N10 C37 -2.5(9) . .
C40 C38 N10 C37 177.9(8) . .
C36 C37 N10 C38 -177.5(10) . .
C32 C37 N10 C38 1.7(9) . .
C38 C40 N11 C41 -176.7(7) . .
C39 C40 N11 C41 3.9(12) . .
C38 C40 N11 Cd2 4.0(9) . .
C39 C40 N11 Cd2 -175.4(7) . .
C42 C41 N11 C40 149.1(7) . .
C42 C41 N11 Cd2 -31.7(9) . .
N13 Cd2 N11 C40 165.0(6) . .
N9 Cd2 N11 C40 -4.6(5) . .
N12 Cd2 N11 C40 176.8(6) . .
N15 Cd2 N11 C40 -89.8(6) . .
N8 Cd2 N11 C40 81.6(6) . .
N13 Cd2 N11 C41 -14.2(9) . .
N9 Cd2 N11 C41 176.2(6) . .
N12 Cd2 N11 C41 -2.4(6) . .
N15 Cd2 N11 C41 90.9(6) . .
N8 Cd2 N11 C41 -97.6(6) . .
C46 C45 N12 C43 178.9(7) . .
C44 C45 N12 C43 -1.5(13) . .
C46 C45 N12 Cd2 -4.3(9) . .
C44 C45 N12 Cd2 175.3(7) . .
C42 C43 N12 C45 -156.7(8) . .
C42 C43 N12 Cd2 26.8(10) . .
N13 Cd2 N12 C45 4.0(6) . .
N9 Cd2 N12 C45 -174.9(6) . .
N11 Cd2 N12 C45 -171.2(6) . .
N15 Cd2 N12 C45 87.9(6) . .
N8 Cd2 N12 C45 -79.1(6) . .
N13 Cd2 N12 C43 -179.4(7) . .
N9 Cd2 N12 C43 1.6(10) . .
N11 Cd2 N12 C43 5.3(6) . .
N15 Cd2 N12 C43 -95.5(6) . .
N8 Cd2 N12 C43 97.5(6) . .
N14 C46 N13 C47 -0.2(9) . .
C45 C46 N13 C47 179.4(7) . .
N14 C46 N13 Cd2 -177.7(5) . .
C45 C46 N13 Cd2 1.8(10) . .
C48 C47 N13 C46 179.0(9) . .
C52 C47 N13 C46 -0.3(9) . .
C48 C47 N13 Cd2 -4.7(16) . .
C52 C47 N13 Cd2 176.0(6) . .
N9 Cd2 N13 C46 176.7(5) . .
N12 Cd2 N13 C46 -2.8(5) . .
N11 Cd2 N13 C46 9.6(9) . .
N15 Cd2 N13 C46 -98.5(6) . .
N8 Cd2 N13 C46 94.5(6) . .
N9 Cd2 N13 C47 0.6(10) . .
N12 Cd2 N13 C47 -178.9(9) . .
N11 Cd2 N13 C47 -166.5(7) . .
N15 Cd2 N13 C47 85.3(9) . .
N8 Cd2 N13 C47 -81.7(9) . .
C47 C52 N14 C46 -0.8(9) . .
C51 C52 N14 C46 179.4(10) . .
N13 C46 N14 C52 0.6(10) . .
C45 C46 N14 C52 -178.9(8) . .
C54 C53 N15 C57 -4.2(14) . .
C54 C53 N15 Cd2 174.6(8) . .
C56 C57 N15 C53 3.3(13) . .
C56 C57 N15 Cd2 -175.5(6) . .
N13 Cd2 N15 C53 -155.5(7) . .
N9 Cd2 N15 C53 -25.4(7) . .
N12 Cd2 N15 C53 133.2(7) . .
N11 Cd2 N15 C53 46.4(7) . .
N8 Cd2 N15 C53 -101.0(10) . .
N13 Cd2 N15 C57 23.3(6) . .
N9 Cd2 N15 C57 153.3(7) . .
N12 Cd2 N15 C57 -48.0(7) . .
N11 Cd2 N15 C57 -134.8(6) . .
N8 Cd2 N15 C57 77.8(10) . .
C61 C62 N16 C58 1(2) . .
C59 C58 N16 C62 -0.4(19) . .
O2 Cl1 O1 Cd1 166.5(4) . .
O3 Cl1 O1 Cd1 -72.4(6) . .
O4 Cl1 O1 Cd1 47.1(6) . .
N1 Cd1 O1 Cl1 80.7(5) . .
N5 Cd1 O1 Cl1 -151.4(5) . .
N7 Cd1 O1 Cl1 160.3(15) . .
N3 Cd1 O1 Cl1 7.4(5) . .
N4 Cd1 O1 Cl1 -78.2(5) . .
O14 Cl4 O13 O14 180.000(15) . 2_667
O15 Cl4 O13 O14 -124.0(11) 2_667 2_667
O15 Cl4 O13 O14 56.0(11) . 2_667
O16 Cl4 O13 O14 115.7(10) 2_667 2_667
O16 Cl4 O13 O14 -64.3(10) . 2_667
O13 Cl4 O13 O14 -107(100) 2_667 2_667
O14 Cl4 O13 O15 -56.0(10) . 2_667
O14 Cl4 O13 O15 124.0(10) 2_667 2_667
O15 Cl4 O13 O15 180.000(4) . 2_667
O16 Cl4 O13 O15 -120.3(10) 2_667 2_667
O16 Cl4 O13 O15 59.7(10) . 2_667
O13 Cl4 O13 O15 17(100) 2_667 2_667
O14 Cl4 O13 O16 64.3(10) . 2_667
O14 Cl4 O13 O16 -115.7(10) 2_667 2_667
O15 Cl4 O13 O16 120.3(10) 2_667 2_667
O15 Cl4 O13 O16 -59.7(10) . 2_667
O16 Cl4 O13 O16 180.000(11) . 2_667
O13 Cl4 O13 O16 137(100) 2_667 2_667
O14 Cl4 O14 O15 138(4) 2_667 2_667
O15 Cl4 O14 O15 180.000(1) . 2_667
O16 Cl4 O14 O15 129.6(13) 2_667 2_667
O16 Cl4 O14 O15 -50.4(13) . 2_667
O13 Cl4 O14 O15 -118.5(12) 2_667 2_667
O13 Cl4 O14 O15 61.5(12) . 2_667
O14 Cl4 O14 O16 9(4) 2_667 2_667
O15 Cl4 O14 O16 -129.6(13) 2_667 2_667
O15 Cl4 O14 O16 50.4(13) . 2_667
O16 Cl4 O14 O16 180.000(15) . 2_667
O13 Cl4 O14 O16 111.9(11) 2_667 2_667
O13 Cl4 O14 O16 -68.1(11) . 2_667
O14 Cl4 O14 O13 -103(4) 2_667 2_667
O15 Cl4 O14 O13 118.5(12) 2_667 2_667
O15 Cl4 O14 O13 -61.5(12) . 2_667
O16 Cl4 O14 O13 -111.9(11) 2_667 2_667
O16 Cl4 O14 O13 68.1(11) . 2_667
O13 Cl4 O14 O13 180.000(13) . 2_667
O14 Cl4 O15 O14 180.000(3) . 2_667
O15 Cl4 O15 O14 93(100) 2_667 2_667
O16 Cl4 O15 O14 -127.3(12) 2_667 2_667
O16 Cl4 O15 O14 52.7(12) . 2_667
O13 Cl4 O15 O14 119.3(11) 2_667 2_667
O13 Cl4 O15 O14 -60.7(11) . 2_667
O14 Cl4 O15 O16 -52.7(12) . 2_667
O14 Cl4 O15 O16 127.3(12) 2_667 2_667
O15 Cl4 O15 O16 -140(100) 2_667 2_667
O16 Cl4 O15 O16 180.000(5) . 2_667
O13 Cl4 O15 O16 -113.4(10) 2_667 2_667
O13 Cl4 O15 O16 66.6(10) . 2_667
O14 Cl4 O15 O13 60.7(11) . 2_667
O14 Cl4 O15 O13 -119.3(11) 2_667 2_667
O15 Cl4 O15 O13 -27(100) 2_667 2_667
O16 Cl4 O15 O13 113.4(10) 2_667 2_667
O16 Cl4 O15 O13 -66.6(10) . 2_667
O13 Cl4 O15 O13 180.000(3) . 2_667
O14 Cl4 O16 O15 49.7(12) . 2_667
O14 Cl4 O16 O15 -130.3(12) 2_667 2_667
O15 Cl4 O16 O15 180.000(4) . 2_667
O16 Cl4 O16 O15 37(4) 2_667 2_667
O13 Cl4 O16 O15 115.1(10) 2_667 2_667
O13 Cl4 O16 O15 -64.9(10) . 2_667
O14 Cl4 O16 O14 180.000(19) . 2_667
O15 Cl4 O16 O14 130.3(12) 2_667 2_667
O15 Cl4 O16 O14 -49.7(12) . 2_667
O16 Cl4 O16 O14 167(4) 2_667 2_667
O13 Cl4 O16 O14 -114.6(10) 2_667 2_667
O13 Cl4 O16 O14 65.4(10) . 2_667
O14 Cl4 O16 O13 -65.4(10) . 2_667
O14 Cl4 O16 O13 114.6(10) 2_667 2_667
O15 Cl4 O16 O13 -115.1(10) 2_667 2_667
O15 Cl4 O16 O13 64.9(10) . 2_667
O16 Cl4 O16 O13 -78(4) 2_667 2_667
O13 Cl4 O16 O13 180.000(12) . 2_667
O18 Cl5 O17 O18 180.00(3) . 2_577
O17 Cl5 O17 O18 -124(30) 2_577 2_577
O20 Cl5 O17 O18 134.5(16) 2_577 2_577
O20 Cl5 O17 O18 -45.5(16) . 2_577
O19 Cl5 O17 O18 63.0(16) . 2_577
O19 Cl5 O17 O18 -117.0(16) 2_577 2_577
O18 Cl5 O18 O17 15(100) 2_577 2_577
O17 Cl5 O18 O17 180.00(3) . 2_577
O20 Cl5 O18 O17 -130.6(17) 2_577 2_577
O20 Cl5 O18 O17 49.4(17) . 2_577
O19 Cl5 O18 O17 -60.3(14) . 2_577
O19 Cl5 O18 O17 119.7(14) 2_577 2_577
O18 Cl5 O18 O20 145(100) 2_577 2_577
O17 Cl5 O18 O20 -49.4(17) . 2_577
O17 Cl5 O18 O20 130.6(17) 2_577 2_577
O20 Cl5 O18 O20 180.00(2) . 2_577
O19 Cl5 O18 O20 70.3(14) . 2_577
O19 Cl5 O18 O20 -109.7(14) 2_577 2_577
O18 Cl5 O20 O18 180.00(3) . 2_577
O17 Cl5 O20 O18 41.4(16) . 2_577
O17 Cl5 O20 O18 -138.6(16) 2_577 2_577
O20 Cl5 O20 O18 140(5) 2_577 2_577
O19 Cl5 O20 O18 -70.6(16) . 2_577
O19 Cl5 O20 O18 109.4(16) 2_577 2_577
