#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000863.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_7000863
loop_
_publ_author_name
'Reed, Julie E.'
'White, Andrew J. P.'
'Neidle, Stephen'
'Vilar, Ramón'
_publ_section_title
;
 Effect of metal coordination on the interaction of substituted
 phenanthroline and pyridine ligands with quadruplex DNA
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2558
_journal_page_last               2568
_journal_paper_doi               10.1039/b820086f
_journal_year                    2009
_chemical_formula_moiety
'C36 H24 N10 O2 Pt2, Cl2, (C2 H6 O S), (C3 H6 O), 3.75(H2 O)'
_chemical_formula_sum            'C41 H43.5 Cl2 N10 O7.75 Pt2 S'
_chemical_formula_weight         1293.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.763(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3137(15)
_cell_length_b                   11.0617(7)
_cell_length_c                   24.561(2)
_cell_measurement_reflns_used    139987
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4548.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    6.370
_exptl_absorpt_correction_T_max  0.99295
_exptl_absorpt_correction_T_min  0.93408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sortav
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2510
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                5055
_reflns_number_total             9074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820086f.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C41 H43.50 Cl2 N10 O7.75 Pt2 S'
_cod_database_code               7000863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.70116(3) 0.82349(4) 0.51580(2) 0.02750(16) Uani 1 1 d . . .
Pt2 Pt 0.86793(3) 0.74206(4) 0.592232(19) 0.02513(15) Uani 1 1 d . . .
N1 N 0.6497(6) 0.9744(8) 0.5382(4) 0.031(3) Uani 1 1 d . . .
C2 C 0.6649(8) 1.0929(11) 0.5346(5) 0.039(3) Uani 1 1 d . . .
H2A H 0.7072 1.1171 0.5189 0.047 Uiso 1 1 calc R . .
C3 C 0.6191(9) 1.1839(12) 0.5539(6) 0.048(4) Uani 1 1 d . . .
H3A H 0.6328 1.2668 0.5525 0.058 Uiso 1 1 calc R . .
C4 C 0.5557(9) 1.1512(12) 0.5743(6) 0.047(4) Uani 1 1 d . . .
H4A H 0.5231 1.2111 0.5850 0.056 Uiso 1 1 calc R . .
C5 C 0.5393(8) 1.0278(12) 0.5793(5) 0.039(3) Uani 1 1 d . . .
C6 C 0.4728(9) 0.9812(14) 0.5999(6) 0.056(4) Uani 1 1 d . . .
H6A H 0.4391 1.0357 0.6130 0.067 Uiso 1 1 calc R . .
C7 C 0.4593(9) 0.8613(13) 0.6004(6) 0.053(4) Uani 1 1 d . . .
H7A H 0.4160 0.8336 0.6143 0.063 Uiso 1 1 calc R . .
C8 C 0.5059(8) 0.7755(12) 0.5816(5) 0.033(3) Uani 1 1 d . . .
C9 C 0.4971(8) 0.6483(13) 0.5797(6) 0.044(4) Uani 1 1 d . . .
H9A H 0.4548 0.6125 0.5923 0.053 Uiso 1 1 calc R . .
C10 C 0.5494(9) 0.5741(13) 0.5597(5) 0.048(4) Uani 1 1 d . . .
H10A H 0.5428 0.4888 0.5588 0.057 Uiso 1 1 calc R . .
C11 C 0.6111(7) 0.6267(10) 0.5413(5) 0.028(3) Uani 1 1 d . . .
N12 N 0.6199(6) 0.7462(9) 0.5442(4) 0.030(2) Uani 1 1 d . . .
C13 C 0.5688(8) 0.8196(11) 0.5633(5) 0.033(3) Uani 1 1 d . . .
C14 C 0.5864(8) 0.9430(10) 0.5592(5) 0.032(3) Uani 1 1 d . . .
C15 C 0.6711(8) 0.5662(10) 0.5168(5) 0.031(3) Uani 1 1 d . . .
O15 O 0.6746(5) 0.4556(7) 0.5124(3) 0.041(2) Uani 1 1 d . . .
N16 N 0.7253(6) 0.6482(8) 0.5062(4) 0.031(3) Uani 1 1 d . . .
C17 C 0.7905(8) 0.6152(9) 0.4842(5) 0.026(3) Uani 1 1 d . . .
N18 N 0.8620(7) 0.6572(8) 0.5167(4) 0.030(3) Uani 1 1 d . . .
C19 C 0.9286(7) 0.6467(9) 0.4979(4) 0.020(3) Uani 1 1 d . . .
C20 C 0.9223(8) 0.5834(10) 0.4453(5) 0.031(3) Uani 1 1 d . . .
H20A H 0.9681 0.5751 0.4309 0.037 Uiso 1 1 calc R . .
C21 C 0.8531(8) 0.5371(10) 0.4171(5) 0.032(3) Uani 1 1 d . . .
H21A H 0.8508 0.4920 0.3838 0.038 Uiso 1 1 calc R . .
C22 C 0.7829(8) 0.5528(10) 0.4352(5) 0.030(3) Uani 1 1 d . . .
H22A H 0.7329 0.5217 0.4144 0.036 Uiso 1 1 calc R . .
N23 N 0.9978(6) 0.6939(8) 0.5280(4) 0.032(3) Uani 1 1 d . . .
N31 N 0.8739(6) 0.5904(8) 0.6412(4) 0.029(2) Uani 1 1 d . . .
C32 C 0.8642(7) 0.4734(10) 0.6267(5) 0.032(3) Uani 1 1 d . . .
H32A H 0.8541 0.4502 0.5883 0.038 Uiso 1 1 calc R . .
C33 C 0.8692(8) 0.3838(12) 0.6694(6) 0.043(4) Uani 1 1 d . . .
H33A H 0.8616 0.3011 0.6590 0.052 Uiso 1 1 calc R . .
C34 C 0.8847(8) 0.4150(12) 0.7243(6) 0.044(4) Uani 1 1 d . . .
H34A H 0.8894 0.3539 0.7522 0.053 Uiso 1 1 calc R . .
C35 C 0.8937(7) 0.5377(10) 0.7407(5) 0.026(3) Uani 1 1 d . . .
C36 C 0.9102(7) 0.5849(11) 0.7961(5) 0.035(3) Uani 1 1 d . . .
H36A H 0.9146 0.5302 0.8265 0.041 Uiso 1 1 calc R . .
C37 C 0.9200(8) 0.7031(11) 0.8074(5) 0.041(4) Uani 1 1 d . . .
H37A H 0.9329 0.7290 0.8456 0.049 Uiso 1 1 calc R . .
C38 C 0.9115(7) 0.7911(10) 0.7640(5) 0.028(3) Uani 1 1 d . . .
C39 C 0.9161(7) 0.9154(11) 0.7701(5) 0.037(3) Uani 1 1 d . . .
H39A H 0.9261 0.9506 0.8066 0.044 Uiso 1 1 calc R . .
C40 C 0.9056(7) 0.9915(11) 0.7212(5) 0.036(3) Uani 1 1 d . . .
H40A H 0.9086 1.0769 0.7252 0.043 Uiso 1 1 calc R . .
C41 C 0.8915(7) 0.9402(10) 0.6690(5) 0.028(3) Uani 1 1 d . . .
N42 N 0.8844(6) 0.8220(8) 0.6649(4) 0.028(2) Uani 1 1 d . . .
C43 C 0.8937(7) 0.7451(10) 0.7096(5) 0.028(3) Uani 1 1 d . . .
C44 C 0.8864(7) 0.6213(9) 0.6965(5) 0.025(3) Uani 1 1 d . . .
C45 C 0.8803(7) 0.9992(11) 0.6136(5) 0.032(3) Uani 1 1 d . . .
O45 O 0.8797(5) 1.1116(7) 0.6093(3) 0.043(2) Uani 1 1 d . . .
N46 N 0.8679(5) 0.9172(7) 0.5703(4) 0.024(2) Uani 1 1 d . . .
C47 C 0.8503(7) 0.9555(10) 0.5134(5) 0.026(3) Uani 1 1 d . . .
N48 N 0.7819(6) 0.9070(8) 0.4799(4) 0.025(2) Uani 1 1 d . . .
C49 C 0.7653(7) 0.9258(10) 0.4233(5) 0.028(3) Uani 1 1 d . . .
C50 C 0.8135(8) 1.0031(10) 0.4009(5) 0.035(3) Uani 1 1 d . . .
H50A H 0.8009 1.0189 0.3616 0.042 Uiso 1 1 calc R . .
C51 C 0.8788(7) 1.0553(9) 0.4363(5) 0.027(3) Uani 1 1 d . . .
H51A H 0.9106 1.1097 0.4213 0.033 Uiso 1 1 calc R . .
C52 C 0.8998(8) 1.0310(10) 0.4932(5) 0.034(3) Uani 1 1 d . . .
H52A H 0.9464 1.0650 0.5175 0.040 Uiso 1 1 calc R . .
N53 N 0.7003(6) 0.8731(9) 0.3890(4) 0.037(3) Uani 1 1 d . . .
Cl1 Cl 1.0803(2) 0.7054(3) 0.66496(13) 0.0401(8) Uani 1 1 d . . .
Cl2 Cl 0.5696(2) 0.6432(3) 0.38010(15) 0.0490(9) Uani 1 1 d . . .
O60 O 0.7103(10) 0.840(2) 0.6763(8) 0.111(7) Uani 0.743(19) 1 d PDU A 1
C60 C 0.7011(11) 0.893(2) 0.7154(8) 0.071(6) Uani 0.743(19) 1 d PDU A 1
C61 C 0.7033(16) 0.864(3) 0.7730(9) 0.105(7) Uani 0.743(19) 1 d PDU A 1
H61A H 0.6494 0.8703 0.7787 0.158 Uiso 0.743(19) 1 calc PR A 1
H61B H 0.7389 0.9202 0.7983 0.158 Uiso 0.743(19) 1 calc PR A 1
H61C H 0.7230 0.7811 0.7813 0.158 Uiso 0.743(19) 1 calc PR A 1
C62 C 0.6941(16) 1.028(2) 0.7083(10) 0.099(7) Uani 0.743(19) 1 d PDU A 1
H62A H 0.7026 1.0509 0.6717 0.148 Uiso 0.743(19) 1 calc PR A 1
H62B H 0.7345 1.0677 0.7384 0.148 Uiso 0.743(19) 1 calc PR A 1
H62C H 0.6408 1.0543 0.7103 0.148 Uiso 0.743(19) 1 calc PR A 1
O60' O 0.685(3) 0.730(5) 0.6797(19) 0.103(10) Uiso 0.257(19) 1 d PDU A 2
C60' C 0.693(3) 0.815(5) 0.7127(19) 0.083(9) Uiso 0.257(19) 1 d PDU A 2
C61' C 0.700(5) 0.780(6) 0.7719(19) 0.091(11) Uiso 0.257(19) 1 d PDU A 2
H61D H 0.6459 0.7678 0.7774 0.136 Uiso 0.257(19) 1 calc PR A 2
H61E H 0.7265 0.8447 0.7971 0.136 Uiso 0.257(19) 1 calc PR A 2
H61F H 0.7303 0.7053 0.7806 0.136 Uiso 0.257(19) 1 calc PR A 2
C62' C 0.699(5) 0.943(5) 0.697(3) 0.088(11) Uiso 0.257(19) 1 d PDU A 2
H62D H 0.7328 0.9500 0.6712 0.132 Uiso 0.257(19) 1 calc PR A 2
H62E H 0.7217 0.9903 0.7313 0.132 Uiso 0.257(19) 1 calc PR A 2
H62F H 0.6452 0.9737 0.6792 0.132 Uiso 0.257(19) 1 calc PR A 2
O70 O 0.6419(18) 1.099(3) 0.1921(11) 0.092(7) Uiso 0.366(4) 1 d PDU B 1
S70 S 0.6018(9) 1.0826(14) 0.2445(6) 0.072(4) Uiso 0.366(4) 1 d PDU B 1
C71 C 0.535(2) 0.952(3) 0.2289(17) 0.087(8) Uiso 0.366(4) 1 d PDU B 1
H71A H 0.4863 0.9748 0.2005 0.131 Uiso 0.366(4) 1 calc PR B 1
H71B H 0.5214 0.9258 0.2633 0.131 Uiso 0.366(4) 1 calc PR B 1
H71C H 0.5619 0.8862 0.2143 0.131 Uiso 0.366(4) 1 calc PR B 1
C72 C 0.681(2) 1.006(4) 0.2930(16) 0.086(8) Uiso 0.366(4) 1 d PDU B 1
H72A H 0.7254 1.0620 0.3069 0.129 Uiso 0.366(4) 1 calc PR B 1
H72B H 0.6992 0.9378 0.2740 0.129 Uiso 0.366(4) 1 calc PR B 1
H72C H 0.6617 0.9759 0.3247 0.129 Uiso 0.366(4) 1 calc PR B 1
O70' O 0.6773(18) 1.058(3) 0.2954(10) 0.064(7) Uiso 0.339(10) 1 d PDU C 2
S70' S 0.6324(15) 1.071(2) 0.2360(10) 0.134(6) Uiso 0.339(10) 1 d PDU C 2
C71' C 0.656(3) 1.210(3) 0.2082(18) 0.086(8) Uiso 0.339(10) 1 d PDU C 2
H71D H 0.6427 1.2772 0.2302 0.129 Uiso 0.339(10) 1 calc PR C 2
H71E H 0.6254 1.2180 0.1689 0.129 Uiso 0.339(10) 1 calc PR C 2
H71F H 0.7133 1.2125 0.2101 0.129 Uiso 0.339(10) 1 calc PR C 2
C72' C 0.663(3) 0.974(3) 0.1870(16) 0.091(8) Uiso 0.339(10) 1 d PDU C 2
H72D H 0.6557 0.8892 0.1964 0.136 Uiso 0.339(10) 1 calc PR C 2
H72E H 0.7196 0.9882 0.1889 0.136 Uiso 0.339(10) 1 calc PR C 2
H72F H 0.6309 0.9908 0.1488 0.136 Uiso 0.339(10) 1 calc PR C 2
O70" O 0.7014(15) 1.038(3) 0.2506(14) 0.054(7) Uiso 0.295(9) 1 d PDU D 3
S70" S 0.6146(14) 1.018(2) 0.2413(11) 0.133(7) Uiso 0.295(9) 1 d PDU D 3
C71" C 0.592(3) 0.893(4) 0.281(2) 0.097(8) Uiso 0.295(9) 1 d PDU D 3
H71G H 0.6215 0.8209 0.2737 0.146 Uiso 0.295(9) 1 calc PR D 3
H71H H 0.5349 0.8762 0.2701 0.146 Uiso 0.295(9) 1 calc PR D 3
H71I H 0.6089 0.9118 0.3214 0.146 Uiso 0.295(9) 1 calc PR D 3
C72" C 0.559(3) 1.144(4) 0.258(2) 0.072(8) Uiso 0.295(9) 1 d PDU D 3
H72G H 0.5682 1.2158 0.2366 0.108 Uiso 0.295(9) 1 calc PR D 3
H72H H 0.5761 1.1614 0.2982 0.108 Uiso 0.295(9) 1 calc PR D 3
H72I H 0.5017 1.1248 0.2474 0.108 Uiso 0.295(9) 1 calc PR D 3
O80 O 0.7300(5) 0.2689(7) 0.4554(4) 0.050(2) Uani 1 1 d . . .
O90 O 0.8760(5) 1.3027(7) 0.5292(3) 0.037(2) Uani 1 1 d . . .
O100 O 1.2591(6) 0.7267(8) 0.6564(4) 0.063(3) Uani 1 1 d . . .
O110 O 0.6002(10) 0.4083(14) 0.3130(7) 0.040(5) Uani 0.50 1 d P . .
O120 O 0.523(2) 0.849(3) 0.2831(15) 0.047(10) Uiso 0.25 1 d P E 4
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'
Pt Pt -1.7033 8.3905 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N12 Pt1 N16 78.9(4) . . ?
N12 Pt1 N1 81.6(4) . . ?
N16 Pt1 N1 160.5(4) . . ?
N12 Pt1 N48 175.8(4) . . ?
N16 Pt1 N48 101.5(4) . . ?
N1 Pt1 N48 98.1(4) . . ?
N12 Pt1 Pt2 107.5(3) . . ?
N16 Pt1 Pt2 66.9(3) . . ?
N1 Pt1 Pt2 118.2(3) . . ?
N48 Pt1 Pt2 76.3(3) . . ?
N42 Pt2 N46 78.3(4) . . ?
N42 Pt2 N31 82.0(4) . . ?
N46 Pt2 N31 160.3(4) . . ?
N42 Pt2 N18 174.6(4) . . ?
N46 Pt2 N18 101.6(4) . . ?
N31 Pt2 N18 98.0(4) . . ?
N42 Pt2 Pt1 108.3(3) . . ?
N46 Pt2 Pt1 68.1(3) . . ?
N31 Pt2 Pt1 119.0(3) . . ?
N18 Pt2 Pt1 76.4(3) . . ?
C2 N1 C14 117.4(10) . . ?
C2 N1 Pt1 132.5(9) . . ?
C14 N1 Pt1 110.0(7) . . ?
N1 C2 C3 121.9(13) . . ?
C4 C3 C2 119.9(13) . . ?
C3 C4 C5 119.3(12) . . ?
C4 C5 C14 117.8(13) . . ?
C4 C5 C6 124.5(13) . . ?
C14 C5 C6 117.5(12) . . ?
C7 C6 C5 120.2(13) . . ?
C6 C7 C8 123.3(14) . . ?
C13 C8 C7 116.2(13) . . ?
C13 C8 C9 115.6(11) . . ?
C7 C8 C9 128.2(13) . . ?
C10 C9 C8 121.3(12) . . ?
C11 C10 C9 119.3(12) . . ?
N12 C11 C10 119.0(12) . . ?
N12 C11 C15 112.8(10) . . ?
C10 C11 C15 128.2(11) . . ?
C11 N12 C13 122.3(10) . . ?
C11 N12 Pt1 120.4(9) . . ?
C13 N12 Pt1 117.2(8) . . ?
N12 C13 C8 122.5(11) . . ?
N12 C13 C14 112.5(12) . . ?
C8 C13 C14 124.9(13) . . ?
N1 C14 C13 118.7(11) . . ?
N1 C14 C5 123.5(11) . . ?
C13 C14 C5 117.7(13) . . ?
O15 C15 N16 126.0(12) . . ?
O15 C15 C11 122.5(11) . . ?
N16 C15 C11 111.1(10) . . ?
C15 N16 C17 123.3(9) . . ?
C15 N16 Pt1 116.2(8) . . ?
C17 N16 Pt1 120.2(7) . . ?
C22 C17 N18 123.6(12) . . ?
C22 C17 N16 124.0(12) . . ?
N18 C17 N16 112.4(10) . . ?
C19 N18 C17 119.7(10) . . ?
C19 N18 Pt2 119.7(8) . . ?
C17 N18 Pt2 120.6(8) . . ?
N23 C19 N18 119.8(10) . . ?
N23 C19 C20 122.2(11) . . ?
N18 C19 C20 118.0(11) . . ?
C21 C20 C19 120.3(12) . . ?
C20 C21 C22 121.8(12) . . ?
C17 C22 C21 116.4(12) . . ?
C32 N31 C44 118.9(10) . . ?
C32 N31 Pt2 130.6(8) . . ?
C44 N31 Pt2 110.5(7) . . ?
N31 C32 C33 119.7(12) . . ?
C34 C33 C32 121.0(13) . . ?
C33 C34 C35 120.5(12) . . ?
C44 C35 C34 115.5(11) . . ?
C44 C35 C36 117.1(10) . . ?
C34 C35 C36 127.4(11) . . ?
C37 C36 C35 123.0(11) . . ?
C36 C37 C38 121.8(11) . . ?
C39 C38 C43 117.5(11) . . ?
C39 C38 C37 127.2(11) . . ?
C43 C38 C37 115.2(11) . . ?
C38 C39 C40 119.8(11) . . ?
C41 C40 C39 119.7(11) . . ?
N42 C41 C40 118.4(11) . . ?
N42 C41 C45 112.4(10) . . ?
C40 C41 C45 129.2(11) . . ?
C41 N42 C43 124.7(10) . . ?
C41 N42 Pt2 120.7(8) . . ?
C43 N42 Pt2 114.4(7) . . ?
N42 C43 C38 119.7(11) . . ?
N42 C43 C44 116.0(10) . . ?
C38 C43 C44 124.2(11) . . ?
N31 C44 C43 117.0(10) . . ?
N31 C44 C35 124.3(10) . . ?
C43 C44 C35 118.6(10) . . ?
O45 C45 N46 126.7(11) . . ?
O45 C45 C41 120.9(11) . . ?
N46 C45 C41 112.4(10) . . ?
C45 N46 C47 121.2(9) . . ?
C45 N46 Pt2 116.1(8) . . ?
C47 N46 Pt2 122.5(7) . . ?
N48 C47 C52 123.1(11) . . ?
N48 C47 N46 114.2(9) . . ?
C52 C47 N46 122.7(11) . . ?
C49 N48 C47 118.6(9) . . ?
C49 N48 Pt1 121.2(8) . . ?
C47 N48 Pt1 119.9(7) . . ?
N53 C49 N48 119.6(10) . . ?
N53 C49 C50 120.2(12) . . ?
N48 C49 C50 120.2(11) . . ?
C51 C50 C49 119.2(11) . . ?
C50 C51 C52 121.6(11) . . ?
C47 C52 C51 117.1(12) . . ?
O60 C60 C61 136(2) . . ?
O60 C60 C62 115(2) . . ?
C61 C60 C62 108.6(17) . . ?
O60' C60' C62' 125(3) . . ?
O60' C60' C61' 115(3) . . ?
C62' C60' C61' 121(3) . . ?
O70 S70 C72 99.9(17) . . ?
O70 S70 C71 107.3(17) . . ?
C72 S70 C71 95.8(12) . . ?
O70' S70' C71' 110(2) . . ?
O70' S70' C72' 116(2) . . ?
C71' S70' C72' 97.2(13) . . ?
O70" S70" C71" 112(2) . . ?
O70" S70" C72" 116(2) . . ?
C71" S70" C72" 106(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N12 1.924(9) . ?
Pt1 N16 2.010(9) . ?
Pt1 N1 2.033(9) . ?
Pt1 N48 2.052(9) . ?
Pt1 Pt2 3.1480(7) . ?
Pt2 N42 1.947(8) . ?
Pt2 N46 2.010(8) . ?
Pt2 N31 2.051(9) . ?
Pt2 N18 2.058(9) . ?
N1 C2 1.344(14) . ?
N1 C14 1.370(15) . ?
C2 C3 1.435(17) . ?
C3 C4 1.365(18) . ?
C4 C5 1.406(17) . ?
C5 C14 1.412(17) . ?
C5 C6 1.463(18) . ?
C6 C7 1.348(18) . ?
C7 C8 1.398(18) . ?
C8 C13 1.370(17) . ?
C8 C9 1.415(17) . ?
C9 C10 1.401(18) . ?
C10 C11 1.389(16) . ?
C11 N12 1.331(13) . ?
C11 C15 1.487(17) . ?
N12 C13 1.367(15) . ?
C13 C14 1.407(16) . ?
C15 O15 1.231(13) . ?
C15 N16 1.377(14) . ?
N16 C17 1.417(15) . ?
C17 C22 1.366(15) . ?
C17 N18 1.372(15) . ?
N18 C19 1.353(14) . ?
C19 N23 1.342(14) . ?
C19 C20 1.450(15) . ?
C20 C21 1.325(16) . ?
C21 C22 1.406(16) . ?
N31 C32 1.342(13) . ?
N31 C44 1.363(13) . ?
C32 C33 1.428(16) . ?
C33 C34 1.353(17) . ?
C34 C35 1.413(16) . ?
C35 C44 1.408(15) . ?
C35 C36 1.416(15) . ?
C36 C37 1.339(16) . ?
C37 C38 1.425(16) . ?
C38 C39 1.383(15) . ?
C38 C43 1.389(15) . ?
C39 C40 1.441(16) . ?
C40 C41 1.365(15) . ?
C41 N42 1.315(13) . ?
C41 C45 1.477(16) . ?
N42 C43 1.365(14) . ?
C43 C44 1.405(15) . ?
C45 O45 1.247(13) . ?
C45 N46 1.372(14) . ?
N46 C47 1.418(14) . ?
C47 N48 1.368(14) . ?
C47 C52 1.376(16) . ?
N48 C49 1.362(14) . ?
C49 N53 1.353(14) . ?
C49 C50 1.402(16) . ?
C50 C51 1.367(16) . ?
C51 C52 1.380(15) . ?
O60 C60 1.174(15) . ?
C60 C61 1.443(16) . ?
C60 C62 1.506(17) . ?
O60' C60' 1.227(19) . ?
C60' C62' 1.472(19) . ?
C60' C61' 1.482(19) . ?
O70 S70 1.621(18) . ?
S70 C72 1.785(18) . ?
S70 C71 1.825(18) . ?
O70' S70' 1.475(18) . ?
S70' C71' 1.778(19) . ?
S70' C72' 1.791(19) . ?
O70" S70" 1.478(18) . ?
S70" C71" 1.799(19) . ?
S70" C72" 1.800(19) . ?
