#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/22/7032213.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_7032213
loop_
_publ_author_name
'Pages, Benjamin J.'
'Li, Feng'
'Wormell, Paul'
'Ang, Dale L.'
'Clegg, Jack K.'
'Kepert, Cameron J.'
'Spare, Lawson K.'
'Danchaiwijit, Supawich'
'Aldrich-Wright, Janice R'
_publ_section_title
;
 Synthesis and analysis of the anticancer activity of platinum(ii)
 complexes incorporating dipyridoquinoxaline variants.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15566
_journal_page_last               15575
_journal_paper_doi               10.1039/c4dt02133a
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H22 N6 Pt, 2(Cl O4), 1.75(H2 O)'
_chemical_formula_sum            'C20 H25.5 Cl2 N6 O9.75 Pt'
_chemical_formula_weight         771.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.0
_cell_angle_beta                 100.027(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4187(2)
_cell_length_b                   16.5210(4)
_cell_length_c                   18.4677(4)
_cell_measurement_reflns_used    7143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8960
_cell_measurement_theta_min      3.1190
_cell_volume                     2529.35(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    5.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       prism
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Flack x determined using 2834 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11520
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0475P)²+9.4013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                7789
_reflns_number_total             11520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02133a2.cif
_cod_data_source_block           p21m
_cod_depositor_comments          'Adding full bibliography for 7032213.cif.'
_cod_original_cell_volume        2529.36(10)
_cod_original_formula_sum        'C20 H25.50 Cl2 N6 O9.75 Pt'
_cod_database_code               7032213
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
Pt1 Pt 1.08864(6) 0.75426(4) 0.85753(3) 0.0339(2) Uani 1 1 d . . . . .
Cl1 Cl -0.6598(5) 0.2450(5) 0.5659(2) 0.0502(11) Uani 1 1 d . . . . .
O1 O -0.348(3) 0.2034(17) 0.8936(15) 0.109(5) Uani 0.5 1 d D U P A 1
Cl3 Cl -0.2406(12) 0.1513(7) 0.8657(6) 0.060(2) Uani 0.5 1 d D U P A 1
O16 O -0.080(2) 0.1756(18) 0.8965(14) 0.109(5) Uani 0.5 1 d D U P A 1
O11 O -0.262(3) 0.1563(19) 0.7891(8) 0.109(5) Uani 0.5 1 d D U P A 1
O17 O -0.263(4) 0.0711(12) 0.8881(17) 0.109(5) Uani 0.5 1 d D U P A 1
O1A O -0.378(3) 0.1974(16) 0.8596(15) 0.109(5) Uani 0.5 1 d D U P B 2
Cl3A Cl -0.3033(13) 0.1317(8) 0.8290(6) 0.060(2) Uani 0.5 1 d D U P B 2
O16A O -0.139(2) 0.153(2) 0.8279(17) 0.109(5) Uani 0.5 1 d D U P B 2
O11A O -0.382(3) 0.1209(19) 0.7554(9) 0.109(5) Uani 0.5 1 d D U P B 2
O17A O -0.310(4) 0.0618(14) 0.8705(15) 0.109(5) Uani 0.5 1 d D U P B 2
N1 N 1.0996(16) 0.8710(9) 0.8251(7) 0.035(3) Uani 1 1 d . . . . .
H1A H 1.1261 0.8729 0.7749 0.041 Uiso 1 1 calc R U . . .
H1B H 0.9934 0.8972 0.8237 0.041 Uiso 1 1 calc R U . . .
C1 C 0.668(2) 0.3580(15) 0.7528(12) 0.056(6) Uani 1 1 d . . . . .
H1 H 0.6418 0.3026 0.7576 0.067 Uiso 1 1 calc R U . . .
Pt2 Pt -0.07417(6) 0.25006(3) 0.64618(3) 0.02974(16) Uani 1 1 d . . . . .
Cl2 Cl 1.3131(6) 0.8723(3) 0.6571(3) 0.0507(11) Uani 1 1 d . . . . .
O2 O 1.050(3) 0.770(2) 1.0586(11) 0.070(11) Uani 0.5 1 d . . P . .
N2 N 0.3917(16) 0.5305(10) 0.8144(8) 0.042(4) Uani 1 1 d . . . . .
C2 C 0.819(2) 0.4699(15) 0.7937(12) 0.057(6) Uani 1 1 d . . . . .
O3 O 0.2778(15) 0.0914(9) 0.7076(7) 0.058(4) Uani 1 1 d . . . . .
N3 N 0.610(2) 0.4806(11) 0.6850(9) 0.054(4) Uani 1 1 d . . . . .
C3 C 0.943(2) 0.5106(14) 0.8478(10) 0.049(5) Uani 1 1 d . . . . .
Cl4 Cl 0.6781(5) 0.7632(4) 0.9381(2) 0.0491(13) Uani 1 1 d D . . . .
O4 O -0.5823(16) 0.2307(8) 0.6402(6) 0.068(4) Uani 1 1 d . . . . .
N4 N -0.0747(14) 0.3673(9) 0.6186(6) 0.028(3) Uani 1 1 d . . . . .
C4 C 1.031(2) 0.4699(14) 0.9072(11) 0.055(6) Uani 1 1 d . . . . .
H4 H 1.0139 0.4142 0.9158 0.066 Uiso 1 1 calc R U . . .
O5 O -0.0427(15) 0.2257(9) 0.4473(7) 0.059(4) Uani 1 1 d . . . . .
N5 N 1.2309(17) 0.7964(11) 0.9526(7) 0.046(4) Uani 1 1 d . . . . .
H5A H 1.1960 0.7722 0.9964 0.056 Uiso 1 1 calc R U . . .
H5B H 1.3452 0.7818 0.9533 0.056 Uiso 1 1 calc R U . . .
C5 C 1.144(2) 0.5136(13) 0.9524(10) 0.047(5) Uani 1 1 d . . . . .
H5 H 1.2115 0.4862 0.9914 0.056 Uiso 1 1 calc R U . . .
O6 O 1.370(2) 0.8184(12) 0.6070(10) 0.111(7) Uani 1 1 d . . . . .
N6 N 0.786(2) 0.3905(11) 0.8032(9) 0.057(5) Uani 1 1 d . . . . .
C6 C 1.167(3) 0.5973(14) 0.9444(11) 0.051(6) Uani 1 1 d . . . . .
H6 H 1.2422 0.6263 0.9791 0.062 Uiso 1 1 calc R U . . .
O7 O -0.5479(15) 0.2746(11) 0.5241(8) 0.084(6) Uani 1 1 d . . . . .
C7 C 0.971(2) 0.5917(12) 0.8367(9) 0.040(4) Uani 1 1 d . . . . .
C8 C 0.8846(17) 0.6344(12) 0.7768(9) 0.036(4) Uani 1 1 d . . . . .
N9 N 0.9276(14) 0.7142(8) 0.7708(7) 0.029(3) Uani 1 1 d . . . . .
C9 C 0.766(2) 0.5987(12) 0.7238(9) 0.038(4) Uani 1 1 d . . . . .
C10 C 0.685(2) 0.6480(13) 0.6669(10) 0.050(5) Uani 1 1 d . . . . .
H10 H 0.5992 0.6264 0.6322 0.059 Uiso 1 1 calc R U . . .
N11 N -0.2315(14) 0.2077(9) 0.5581(7) 0.033(3) Uani 1 1 d . . . . .
H11A H -0.3290 0.2423 0.5496 0.039 Uiso 1 1 calc R U . . .
H11B H -0.1808 0.2101 0.5136 0.039 Uiso 1 1 calc R U . . .
C11 C 0.730(2) 0.7260(11) 0.6616(10) 0.044(5) Uani 1 1 d . . . . .
H11 H 0.6785 0.7588 0.6221 0.053 Uiso 1 1 calc R U . . .
O10 O 1.384(3) 0.9182(18) 0.7268(15) 0.072(5) Uani 0.5 1 d . . P C 1
O12 O 1.325(4) 0.948(2) 0.6288(18) 0.072(5) Uani 0.5 1 d . . P C 1
O10A O 1.422(4) 0.8575(18) 0.7224(16) 0.072(5) Uani 0.5 1 d . . P C 2
O12A O 1.252(4) 0.939(2) 0.6132(17) 0.072(5) Uani 0.5 1 d . . P C 2
O14 O 0.714(3) 0.8437(9) 0.9630(13) 0.076(3) Uani 0.5 1 d D . P D 1
O42 O 0.633(2) 0.7579(16) 0.8623(6) 0.076(3) Uani 0.5 1 d D . P D 1
O30 O 0.8216(17) 0.7133(12) 0.9614(12) 0.076(3) Uani 0.5 1 d D . P D 1
O14A O 0.780(2) 0.8168(12) 0.9809(11) 0.076(3) Uani 0.5 1 d D . P D 2
O42A O 0.593(2) 0.8023(13) 0.8728(9) 0.076(3) Uani 0.5 1 d D . P D 2
O30A O 0.764(2) 0.6953(10) 0.9159(12) 0.076(3) Uani 0.5 1 d D . P D 2
O18 O 1.1581(16) 0.8422(10) 0.6709(8) 0.069(4) Uani 1 1 d . . . . .
C12 C 0.8512(15) 0.7575(17) 0.7139(7) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.8818 0.8123 0.7094 0.043 Uiso 1 1 calc R U . . .
N13 N -0.0601(16) 0.1305(9) 0.6745(7) 0.035(3) Uani 1 1 d . . . . .
H13A H 0.0538 0.1161 0.6932 0.042 Uiso 1 1 calc R U . . .
H13B H -0.1224 0.1209 0.7145 0.042 Uiso 1 1 calc R U . . .
N7 N 0.2170(17) 0.6159(10) 0.6927(9) 0.044(4) Uani 1 1 d . . . . .
C13 C 0.731(2) 0.5131(14) 0.7348(11) 0.050(5) Uani 1 1 d . . . . .
C14 C 0.584(3) 0.4013(15) 0.6949(13) 0.066(6) Uani 1 1 d . . . . .
H14 H 0.5045 0.3742 0.6606 0.079 Uiso 1 1 calc R U . . .
O15 O -0.718(2) 0.1696(10) 0.5361(8) 0.093(6) Uani 1 1 d . . . . .
C15 C 1.212(2) 0.8855(12) 0.9534(9) 0.044(4) Uani 1 1 d . . . . .
H15 H 1.1023 0.8987 0.9638 0.053 Uiso 1 1 calc R U . . .
N16 N 0.0888(14) 0.2904(9) 0.7324(6) 0.030(3) Uani 1 1 d . . . . .
C16 C 1.338(2) 0.9276(14) 1.0106(10) 0.051(5) Uani 1 1 d . . . . .
H16A H 1.3266 0.9088 1.0603 0.061 Uiso 1 1 calc R U . . .
H16B H 1.4475 0.9120 1.0024 0.061 Uiso 1 1 calc R U . . .
C17 C 1.323(2) 1.0192(14) 1.0074(10) 0.058(5) Uani 1 1 d . . . . .
H17A H 1.2220 1.0356 1.0237 0.070 Uiso 1 1 calc R U . . .
H17B H 1.4145 1.0438 1.0412 0.070 Uiso 1 1 calc R U . . .
C18 C 1.323(3) 1.0496(16) 0.9307(10) 0.076(7) Uani 1 1 d . . . . .
H18A H 1.4309 1.0410 0.9181 0.091 Uiso 1 1 calc R U . . .
H18B H 1.3016 1.1085 0.9295 0.091 Uiso 1 1 calc R U . . .
O19 O -0.7820(16) 0.3020(10) 0.5643(9) 0.070(4) Uani 1 1 d . . . . .
C19 C 1.199(2) 1.0092(12) 0.8731(9) 0.047(5) Uani 1 1 d . . . . .
H19A H 1.2102 1.0294 0.8237 0.056 Uiso 1 1 calc R U . . .
H19B H 1.0892 1.0226 0.8816 0.056 Uiso 1 1 calc R U . . .
C20 C 1.224(2) 0.9150(11) 0.8765(9) 0.046(4) Uani 1 1 d . . . . .
H20 H 1.3329 0.9016 0.8654 0.055 Uiso 1 1 calc R U . . .
C21 C 0.415(2) 0.6080(12) 0.8003(11) 0.046(5) Uani 1 1 d . . . . .
H21 H 0.4972 0.6364 0.8322 0.056 Uiso 1 1 calc R U . . .
C22 C 0.328(2) 0.6491(13) 0.7428(12) 0.053(6) Uani 1 1 d . . . . .
H22 H 0.3492 0.7052 0.7385 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1906(17) 0.5347(11) 0.7042(8) 0.029(4) Uani 1 1 d . . . . .
C24 C 0.0665(17) 0.4931(11) 0.6520(9) 0.031(4) Uani 1 1 d . . . . .
C25 C -0.0271(18) 0.5325(12) 0.5917(10) 0.040(4) Uani 1 1 d . . . . .
H25 H -0.0114 0.5882 0.5824 0.048 Uiso 1 1 calc R U . . .
C26 C -0.143(2) 0.4877(13) 0.5464(10) 0.046(5) Uani 1 1 d . . . . .
H26 H -0.2068 0.5122 0.5046 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1657(19) 0.4068(12) 0.5622(10) 0.037(4) Uani 1 1 d . . . . .
H27 H -0.2494 0.3778 0.5318 0.045 Uiso 1 1 calc R U . . .
N28 N 1.0792(16) 0.6349(10) 0.8867(8) 0.039(4) Uani 1 1 d . . . . .
C28 C 0.0400(15) 0.4113(10) 0.6633(8) 0.024(3) Uani 1 1 d . . . . .
O29 O 0.5556(13) 0.7317(8) 0.9769(6) 0.076(3) Uani 1 1 d D . . . .
C29 C 0.1269(16) 0.3681(10) 0.7266(7) 0.024(3) Uani 1 1 d . . . . .
C30 C 0.2411(19) 0.4063(12) 0.7745(9) 0.037(4) Uani 1 1 d . . . . .
C31 C 0.3239(18) 0.3645(12) 0.8359(9) 0.038(4) Uani 1 1 d . . . . .
H31 H 0.4027 0.3903 0.8715 0.046 Uiso 1 1 calc R U . . .
C32 C 0.285(2) 0.2844(11) 0.8416(8) 0.037(4) Uani 1 1 d . . . . .
H32 H 0.3398 0.2533 0.8816 0.044 Uiso 1 1 calc R U . . .
O33 O 0.7737(14) 0.9186(9) 0.8062(7) 0.061(4) Uani 1 1 d . . . . .
C33 C 0.1676(15) 0.2484(17) 0.7899(7) 0.036(4) Uani 1 1 d . . . . .
H33 H 0.1421 0.1930 0.7952 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2772(17) 0.4922(12) 0.7643(9) 0.034(4) Uani 1 1 d . . . . .
C35 C -0.280(2) 0.1199(10) 0.5715(9) 0.039(4) Uani 1 1 d . . . . .
H35 H -0.3605 0.1201 0.6053 0.047 Uiso 1 1 calc R U . . .
C36 C -0.349(2) 0.0778(14) 0.5032(10) 0.055(5) Uani 1 1 d . . . . .
H36A H -0.2741 0.0818 0.4675 0.066 Uiso 1 1 calc R U . . .
H36B H -0.4520 0.1039 0.4812 0.066 Uiso 1 1 calc R U . . .
C37 C -0.379(2) -0.0121(13) 0.5190(11) 0.061(6) Uani 1 1 d . . . . .
H37A H -0.4642 -0.0159 0.5498 0.073 Uiso 1 1 calc R U . . .
H37B H -0.4187 -0.0404 0.4720 0.073 Uiso 1 1 calc R U . . .
C38 C -0.228(2) -0.0538(11) 0.5581(10) 0.060(6) Uani 1 1 d . . . . .
H38A H -0.1470 -0.0561 0.5250 0.072 Uiso 1 1 calc R U . . .
H38B H -0.2535 -0.1099 0.5706 0.072 Uiso 1 1 calc R U . . .
C39 C -0.155(2) -0.0073(12) 0.6298(10) 0.051(5) Uani 1 1 d . . . . .
H39A H -0.2311 -0.0088 0.6650 0.061 Uiso 1 1 calc R U . . .
H39B H -0.0528 -0.0332 0.6532 0.061 Uiso 1 1 calc R U . . .
C40 C -0.1245(19) 0.0778(9) 0.6103(8) 0.036(3) Uani 1 1 d . . . . .
H40 H -0.0449 0.0777 0.5759 0.043 Uiso 1 1 calc R U . . .
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'
Pt Pt -1.7033 8.3905 '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_3
N9 Pt1 N1 97.8(5) .
N9 Pt1 N28 80.9(6) .
N1 Pt1 N28 177.9(6) .
N9 Pt1 N5 173.3(5) .
N1 Pt1 N5 83.2(6) .
N28 Pt1 N5 98.3(6) .
O19 Cl1 O7 108.5(10) .
O19 Cl1 O15 112.5(10) .
O7 Cl1 O15 108.2(11) .
O19 Cl1 O4 110.1(10) .
O7 Cl1 O4 110.3(8) .
O15 Cl1 O4 107.2(9) .
O11 Cl3 O1 110.9(9) .
O11 Cl3 O17 110.7(10) .
O1 Cl3 O17 109.8(9) .
O11 Cl3 O16 109.3(9) .
O1 Cl3 O16 107.7(9) .
O17 Cl3 O16 108.3(9) .
Cl3 O16 O2 118.9(18) 2_647
O17A Cl3A O11A 111.5(10) .
O17A Cl3A O1A 110.6(9) .
O11A Cl3A O1A 108.2(9) .
O17A Cl3A O16A 110.0(9) .
O11A Cl3A O16A 108.0(9) .
O1A Cl3A O16A 108.3(9) .
C20 N1 Pt1 110.0(10) .
N6 C1 C14 123(2) .
N4 Pt2 N16 81.5(5) .
N4 Pt2 N11 99.0(5) .
N16 Pt2 N11 178.0(5) .
N4 Pt2 N13 176.8(5) .
N16 Pt2 N13 96.7(5) .
N11 Pt2 N13 82.7(5) .
O10A Cl2 O12A 138.4(19) .
O12 Cl2 O6 105.8(19) .
O10A Cl2 O6 101.9(16) .
O12A Cl2 O6 104.3(18) .
O12 Cl2 O18 120.2(16) .
O10A Cl2 O18 105.1(15) .
O12A Cl2 O18 96.7(15) .
O6 Cl2 O18 108.2(11) .
O12 Cl2 O10 79.7(17) .
O6 Cl2 O10 137.1(15) .
O18 Cl2 O10 104.6(13) .
C21 N2 C34 115.1(16) .
N6 C2 C13 120(2) .
N6 C2 C3 119(2) .
C13 C2 C3 121(2) .
C14 N3 C13 114(2) .
C7 C3 C4 120(2) .
C7 C3 C2 117.5(18) .
C4 C3 C2 122(2) .
O42 Cl4 O14 112.9(9) .
O14A Cl4 O30A 111.7(8) .
O14A Cl4 O42A 111.0(9) .
O30A Cl4 O42A 108.3(8) .
O14A Cl4 O29 111.9(8) .
O42 Cl4 O29 112.6(8) .
O14 Cl4 O29 107.8(8) .
O30A Cl4 O29 107.4(8) .
O42A Cl4 O29 106.3(7) .
O42 Cl4 O30 109.0(8) .
O14 Cl4 O30 108.2(8) .
O29 Cl4 O30 105.9(8) .
C27 N4 C28 117.2(15) .
C27 N4 Pt2 129.8(12) .
C28 N4 Pt2 113.0(10) .
C5 C4 C3 117(2) .
C15 N5 Pt1 107.2(10) .
C4 C5 C6 123.5(18) .
C1 N6 C2 116.0(19) .
N28 C6 C5 118(2) .
N28 C7 C3 120.9(16) .
N28 C7 C8 117.3(17) .
C3 C7 C8 121.7(19) .
N9 C8 C9 120.9(16) .
N9 C8 C7 115.9(16) .
C9 C8 C7 123.1(18) .
C12 N9 C8 118.5(16) .
C12 N9 Pt1 127.6(14) .
C8 N9 Pt1 113.6(10) .
C8 C9 C10 118.0(17) .
C8 C9 C13 116.5(16) .
C10 C9 C13 125.4(17) .
C11 C10 C9 120.2(16) .
C35 N11 Pt2 110.4(9) .
C10 C11 C12 119.4(19) .
N9 C12 C11 123(2) .
C40 N13 Pt2 111.3(10) .
C22 N7 C23 114.2(16) .
N3 C13 C2 124(2) .
N3 C13 C9 115.6(19) .
C2 C13 C9 120.4(19) .
N3 C14 C1 123(2) .
N5 C15 C20 106.6(14) .
N5 C15 C16 113.3(15) .
C20 C15 C16 110.4(16) .
C29 N16 C33 118.0(15) .
C29 N16 Pt2 113.2(9) .
C33 N16 Pt2 128.7(14) .
C17 C16 C15 112.4(15) .
C18 C17 C16 110.9(18) .
C17 C18 C19 114.0(18) .
C18 C19 C20 109.8(16) .
N1 C20 C15 106.7(15) .
N1 C20 C19 112.8(13) .
C15 C20 C19 109.0(14) .
N2 C21 C22 123.7(17) .
N7 C22 C21 124.1(19) .
N7 C23 C34 122.1(15) .
N7 C23 C24 118.0(14) .
C34 C23 C24 119.9(15) .
C28 C24 C25 119.1(15) .
C28 C24 C23 118.1(13) .
C25 C24 C23 122.8(16) .
C26 C25 C24 118.0(17) .
C25 C26 C27 119.8(16) .
N4 C27 C26 123.2(17) .
C6 N28 C7 120.0(18) .
C6 N28 Pt1 128.0(15) .
C7 N28 Pt1 111.9(11) .
N4 C28 C24 122.7(14) .
N4 C28 C29 115.4(14) .
C24 C28 C29 121.8(13) .
N16 C29 C30 123.7(14) .
N16 C29 C28 116.3(12) .
C30 C29 C28 120.0(15) .
C29 C30 C31 119.8(18) .
C29 C30 C34 120.6(15) .
C31 C30 C34 119.6(16) .
C32 C31 C30 116.5(15) .
C31 C32 C33 120.8(17) .
N16 C33 C32 121(2) .
N2 C34 C23 120.6(17) .
N2 C34 C30 119.8(16) .
C23 C34 C30 119.5(15) .
C36 C35 N11 112.6(14) .
C36 C35 C40 111.3(15) .
N11 C35 C40 105.9(12) .
C35 C36 C37 110.3(16) .
C38 C37 C36 111.9(15) .
C37 C38 C39 110.7(17) .
C40 C39 C38 108.6(15) .
C39 C40 N13 114.4(14) .
C39 C40 C35 111.8(14) .
N13 C40 C35 105.5(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N9 2.021(13) .
Pt1 N1 2.027(15) .
Pt1 N28 2.049(16) .
Pt1 N5 2.066(13) .
Cl1 O19 1.392(14) .
Cl1 O7 1.405(14) .
Cl1 O15 1.416(16) .
Cl1 O4 1.433(11) .
O1 Cl3 1.408(13) .
Cl3 O11 1.398(13) .
Cl3 O17 1.410(13) .
Cl3 O16 1.430(13) .
O16 O2 1.77(4) 2_647
O1A Cl3A 1.421(13) .
Cl3A O17A 1.391(13) .
Cl3A O11A 1.416(13) .
Cl3A O16A 1.432(13) .
N1 C20 1.48(2) .
C1 N6 1.35(3) .
C1 C14 1.38(3) .
Pt2 N4 2.004(15) .
Pt2 N16 2.025(11) .
Pt2 N11 2.035(11) .
Pt2 N13 2.042(16) .
Cl2 O12 1.37(3) .
Cl2 O10A 1.40(2) .
Cl2 O12A 1.41(3) .
Cl2 O6 1.424(16) .
Cl2 O18 1.460(14) .
Cl2 O10 1.52(3) .
O2 O16 1.77(4) 2_657
N2 C21 1.33(2) .
N2 C34 1.37(2) .
C2 N6 1.36(3) .
C2 C13 1.40(3) .
C2 C3 1.47(3) .
N3 C14 1.35(3) .
N3 C13 1.36(3) .
C3 C7 1.38(3) .
C3 C4 1.39(3) .
Cl4 O14A 1.384(12) .
Cl4 O42 1.387(11) .
Cl4 O14 1.424(12) .
Cl4 O30A 1.433(12) .
Cl4 O42A 1.444(11) .
Cl4 O29 1.451(12) .
Cl4 O30 1.464(12) .
N4 C27 1.35(2) .
N4 C28 1.365(19) .
C4 C5 1.36(3) .
N5 C15 1.48(2) .
C5 C6 1.41(3) .
C6 N28 1.34(2) .
C7 N28 1.38(2) .
C7 C8 1.40(2) .
C8 N9 1.38(2) .
C8 C9 1.40(2) .
N9 C12 1.34(2) .
C9 C10 1.41(3) .
C9 C13 1.47(3) .
C10 C11 1.35(3) .
N11 C35 1.54(2) .
C11 C12 1.38(2) .
N13 C40 1.49(2) .
N7 C22 1.32(2) .
N7 C23 1.38(2) .
C15 C20 1.52(2) .
C15 C16 1.53(2) .
N16 C29 1.33(2) .
N16 C33 1.34(2) .
C16 C17 1.52(3) .
C17 C18 1.50(3) .
C18 C19 1.51(2) .
C19 C20 1.57(3) .
C21 C22 1.36(3) .
C23 C34 1.41(2) .
C23 C24 1.46(2) .
C24 C28 1.39(2) .
C24 C25 1.41(2) .
C25 C26 1.38(3) .
C26 C27 1.39(3) .
C28 C29 1.45(2) .
C29 C30 1.35(2) .
C30 C31 1.40(2) .
C30 C34 1.47(3) .
C31 C32 1.37(2) .
C32 C33 1.39(2) .
C35 C36 1.47(2) .
C35 C40 1.54(2) .
C36 C37 1.54(3) .
C37 C38 1.52(3) .
C38 C39 1.56(2) .
C39 C40 1.49(2) .
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_4
O11 Cl3 O16 O2 107(2) 2_647
O1 Cl3 O16 O2 -13(2) 2_647
O17 Cl3 O16 O2 -132(2) 2_647
N6 C2 C3 C7 -179.0(16) .
C13 C2 C3 C7 -2(2) .
N6 C2 C3 C4 2(3) .
C13 C2 C3 C4 179.4(16) .
C7 C3 C4 C5 0(2) .
C2 C3 C4 C5 178.6(16) .
C3 C4 C5 C6 4(3) .
C14 C1 N6 C2 0(3) .
C13 C2 N6 C1 1(3) .
C3 C2 N6 C1 177.9(16) .
C4 C5 C6 N28 -4(3) .
C4 C3 C7 N28 -4(2) .
C2 C3 C7 N28 177.1(15) .
C4 C3 C7 C8 179.2(15) .
C2 C3 C7 C8 1(2) .
N28 C7 C8 N9 5(2) .
C3 C7 C8 N9 -178.1(15) .
N28 C7 C8 C9 -177.1(15) .
C3 C7 C8 C9 0(2) .
C9 C8 N9 C12 1(2) .
C7 C8 N9 C12 178.9(13) .
C9 C8 N9 Pt1 175.6(12) .
C7 C8 N9 Pt1 -6.8(17) .
N9 C8 C9 C10 -4(2) .
C7 C8 C9 C10 178.8(16) .
N9 C8 C9 C13 179.1(15) .
C7 C8 C9 C13 2(2) .
C8 C9 C10 C11 4(3) .
C13 C9 C10 C11 -178.8(18) .
C9 C10 C11 C12 -2(3) .
C8 N9 C12 C11 1(2) .
Pt1 N9 C12 C11 -172.6(12) .
C10 C11 C12 N9 0(3) .
C14 N3 C13 C2 -2(3) .
C14 N3 C13 C9 177.9(16) .
N6 C2 C13 N3 0(3) .
C3 C2 C13 N3 -176.6(17) .
N6 C2 C13 C9 -179.8(16) .
C3 C2 C13 C9 3(3) .
C8 C9 C13 N3 176.8(16) .
C10 C9 C13 N3 0(3) .
C8 C9 C13 C2 -3(2) .
C10 C9 C13 C2 -179.9(17) .
C13 N3 C14 C1 3(3) .
N6 C1 C14 N3 -2(3) .
Pt1 N5 C15 C20 -45.0(16) .
Pt1 N5 C15 C16 -166.6(12) .
N5 C15 C16 C17 176.6(15) .
C20 C15 C16 C17 57(2) .
C15 C16 C17 C18 -53(2) .
C16 C17 C18 C19 53(3) .
C17 C18 C19 C20 -56(3) .
Pt1 N1 C20 C15 -39.5(16) .
Pt1 N1 C20 C19 -159.3(12) .
N5 C15 C20 N1 56.0(18) .
C16 C15 C20 N1 179.5(14) .
N5 C15 C20 C19 178.2(13) .
C16 C15 C20 C19 -58.4(19) .
C18 C19 C20 N1 175.9(15) .
C18 C19 C20 C15 57(2) .
C34 N2 C21 C22 3(3) .
C23 N7 C22 C21 2(3) .
N2 C21 C22 N7 -3(3) .
C22 N7 C23 C34 0(2) .
C22 N7 C23 C24 178.8(15) .
N7 C23 C24 C28 179.8(15) .
C34 C23 C24 C28 -1(2) .
N7 C23 C24 C25 -1(2) .
C34 C23 C24 C25 178.4(15) .
C28 C24 C25 C26 0(2) .
C23 C24 C25 C26 -179.0(15) .
C24 C25 C26 C27 1(3) .
C28 N4 C27 C26 3(2) .
Pt2 N4 C27 C26 -174.4(13) .
C25 C26 C27 N4 -3(3) .
C5 C6 N28 C7 0(3) .
C5 C6 N28 Pt1 -177.7(13) .
C3 C7 N28 C6 4(2) .
C8 C7 N28 C6 -179.0(15) .
C3 C7 N28 Pt1 -177.8(12) .
C8 C7 N28 Pt1 -1.2(18) .
C27 N4 C28 C24 -1(2) .
Pt2 N4 C28 C24 176.7(12) .
C27 N4 C28 C29 175.5(13) .
Pt2 N4 C28 C29 -6.8(16) .
C25 C24 C28 N4 -1(2) .
C23 C24 C28 N4 178.9(13) .
C25 C24 C28 C29 -176.8(14) .
C23 C24 C28 C29 3(2) .
C33 N16 C29 C30 1(2) .
Pt2 N16 C29 C30 -175.0(12) .
C33 N16 C29 C28 179.5(13) .
Pt2 N16 C29 C28 3.6(17) .
N4 C28 C29 N16 2(2) .
C24 C28 C29 N16 178.6(14) .
N4 C28 C29 C30 -179.3(14) .
C24 C28 C29 C30 -3(2) .
N16 C29 C30 C31 -2(2) .
C28 C29 C30 C31 179.6(14) .
N16 C29 C30 C34 179.6(15) .
C28 C29 C30 C34 1(2) .
C29 C30 C31 C32 2(2) .
C34 C30 C31 C32 -179.5(15) .
C30 C31 C32 C33 -1(2) .
C29 N16 C33 C32 0(2) .
Pt2 N16 C33 C32 174.9(12) .
C31 C32 C33 N16 1(3) .
C21 N2 C34 C23 -2(2) .
C21 N2 C34 C30 -179.9(15) .
N7 C23 C34 N2 0(2) .
C24 C23 C34 N2 -178.8(14) .
N7 C23 C34 C30 178.6(14) .
C24 C23 C34 C30 -1(2) .
C29 C30 C34 N2 178.8(15) .
C31 C30 C34 N2 0(2) .
C29 C30 C34 C23 1(2) .
C31 C30 C34 C23 -178.0(14) .
Pt2 N11 C35 C36 -161.6(13) .
Pt2 N11 C35 C40 -39.7(14) .
N11 C35 C36 C37 174.4(15) .
C40 C35 C36 C37 56(2) .
C35 C36 C37 C38 -55(2) .
C36 C37 C38 C39 55(2) .
C37 C38 C39 C40 -56(2) .
C38 C39 C40 N13 177.8(15) .
C38 C39 C40 C35 58(2) .
Pt2 N13 C40 C39 -166.1(12) .
Pt2 N13 C40 C35 -42.8(14) .
C36 C35 C40 C39 -59.8(19) .
N11 C35 C40 C39 177.5(14) .
C36 C35 C40 N13 175.2(15) .
N11 C35 C40 N13 52.5(16) .
