#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117310.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_7117310
loop_
_publ_author_name
'Mohamed E. Moustafa'
'Paul D. Boyle'
'Richard J. Puddephatt'
_publ_section_title
;
 A biomimetic phenol substituent effect on the reaction of a
 dimethylplatinum(II) complex with oxygen: proton coupled electron
 transfer and multiple proton relay
;
_journal_name_full               Chem.Commun.
_journal_page_first              10334
_journal_paper_doi               10.1039/C5cc03136B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C17.75 H24 N2 O3.5 Pt'
_chemical_formula_weight         516.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14j1vk
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-06 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.007(7)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.626(8)
_cell_length_b                   12.052(4)
_cell_length_c                   24.064(5)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    110
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      2.52
_cell_volume                     7014(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            157762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.468
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.023
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.078
_refine_diff_density_max         6.663
_refine_diff_density_min         -3.118
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         20934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+133.7771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14602
_reflns_number_total             20934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03136b3.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        7015(3)
_cod_original_formula_sum        'C17.75 H24 N2 O3.50 Pt'
_cod_database_code               7117310
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.501
_shelx_estimated_absorpt_t_max   0.573
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.66373(2) 0.50707(2) 0.47853(2) 0.01266(3) Uani 1 1 d . . . . .
O1A O 0.62106(15) 0.3766(3) 0.4075(2) 0.0218(7) Uani 1 1 d . . . . .
H1A H 0.5881 0.3919 0.3646 0.033 Uiso 1 1 d R U . . .
O2A O 0.70342(14) 0.6402(3) 0.5484(2) 0.0190(6) Uani 1 1 d . . . . .
N1A N 0.67666(16) 0.4094(3) 0.5657(2) 0.0146(6) Uani 1 1 d . . . . .
N2A N 0.74521(15) 0.4229(3) 0.5440(2) 0.0133(6) Uani 1 1 d . . . . .
H2A H 0.7363 0.3428 0.5291 0.016 Uiso 1 1 calc R U . . .
C1A C 0.6540(2) 0.5913(4) 0.3968(3) 0.0207(9) Uani 1 1 d . . . . .
H1A1 H 0.6681 0.6670 0.4149 0.031 Uiso 1 1 calc R U . . .
H1A2 H 0.6147 0.5937 0.3489 0.031 Uiso 1 1 calc R U . . .
H1A3 H 0.6747 0.5537 0.3873 0.031 Uiso 1 1 calc R U . . .
C2A C 0.59237(19) 0.5815(4) 0.4333(3) 0.0188(8) Uani 1 1 d . . . . .
H2A1 H 0.5778 0.5440 0.4521 0.028 Uiso 1 1 calc R U . . .
H2A2 H 0.5652 0.5770 0.3768 0.028 Uiso 1 1 calc R U . . .
H2A3 H 0.5996 0.6596 0.4491 0.028 Uiso 1 1 calc R U . . .
C3A C 0.6368(2) 0.3696(4) 0.5605(3) 0.0189(8) Uani 1 1 d . . . . .
H3A H 0.5994 0.3888 0.5170 0.023 Uiso 1 1 calc R U . . .
C4A C 0.6489(2) 0.3012(4) 0.6171(3) 0.0215(9) Uani 1 1 d . . . . .
H4A H 0.6202 0.2746 0.6128 0.026 Uiso 1 1 calc R U . . .
C5A C 0.7027(2) 0.2731(4) 0.6790(3) 0.0204(9) Uani 1 1 d . . . . .
H5A H 0.7118 0.2265 0.7183 0.025 Uiso 1 1 calc R U . . .
C6A C 0.74438(19) 0.3127(4) 0.6846(3) 0.0176(8) Uani 1 1 d . . . . .
H6A H 0.7819 0.2933 0.7274 0.021 Uiso 1 1 calc R U . . .
C7A C 0.72975(18) 0.3814(3) 0.6261(2) 0.0139(7) Uani 1 1 d . . . . .
C8A C 0.77067(19) 0.4286(4) 0.6254(2) 0.0150(7) Uani 1 1 d . . . . .
H8A H 0.8047 0.3814 0.6588 0.018 Uiso 1 1 calc R U . . .
C9A C 0.7866(2) 0.5457(4) 0.6567(3) 0.0169(8) Uani 1 1 d . . . . .
H9A H 0.8221 0.5566 0.7070 0.020 Uiso 1 1 calc R U . . .
C10A C 0.75429(19) 0.6356(4) 0.6189(3) 0.0158(7) Uani 1 1 d . . . . .
C11A C 0.7744(2) 0.7502(4) 0.6539(3) 0.0220(9) Uani 1 1 d . . . . .
H11A H 0.7746 0.7976 0.6210 0.033 Uiso 1 1 calc R U . . .
H11B H 0.8119 0.7452 0.7055 0.033 Uiso 1 1 calc R U . . .
H11C H 0.7497 0.7821 0.6579 0.033 Uiso 1 1 calc R U . . .
C12A C 0.78393(18) 0.4525(4) 0.5380(2) 0.0143(7) Uani 1 1 d . . . . .
C13A C 0.81732(18) 0.3678(4) 0.5486(3) 0.0151(7) Uani 1 1 d . . . . .
O3A O 0.81283(14) 0.2652(3) 0.5668(2) 0.0173(6) Uani 1 1 d . . . . .
H31A H 0.8357 0.2172 0.5759 0.026 Uiso 1 1 d R U . . .
C14A C 0.8540(2) 0.3922(4) 0.5412(3) 0.0206(9) Uani 1 1 d . . . . .
H14A H 0.8764 0.3351 0.5476 0.025 Uiso 1 1 calc R U . . .
C15A C 0.8580(2) 0.4988(5) 0.5247(3) 0.0227(9) Uani 1 1 d . . . . .
H15A H 0.8829 0.5149 0.5195 0.027 Uiso 1 1 calc R U . . .
C16A C 0.8254(2) 0.5834(4) 0.5156(3) 0.0198(8) Uani 1 1 d . . . . .
H16A H 0.8284 0.6569 0.5046 0.024 Uiso 1 1 calc R U . . .
C17A C 0.78859(19) 0.5603(4) 0.5226(3) 0.0175(8) Uani 1 1 d . . . . .
H17A H 0.7667 0.6179 0.5169 0.021 Uiso 1 1 calc R U . . .
Pt2 Pt 0.55069(2) 0.24219(2) 0.14241(2) 0.01329(3) Uani 1 1 d . . . . .
O1B O 0.51246(19) 0.3705(3) 0.1424(2) 0.0296(9) Uani 1 1 d . . . . .
H1B H 0.5080 0.4223 0.1139 0.044 Uiso 0.5 1 d R U P . .
H1B' H 0.5089 0.3883 0.1734 0.044 Uiso 0.5 1 d R U P . .
O2B O 0.58962(15) 0.1108(3) 0.1465(2) 0.0180(6) Uani 1 1 d . . . . .
N1B N 0.62525(17) 0.3418(3) 0.2081(2) 0.0175(7) Uani 1 1 d . . . . .
N2B N 0.54338(15) 0.3217(3) 0.0513(2) 0.0138(6) Uani 1 1 d . . . . .
H2B H 0.5355 0.4017 0.0511 0.017 Uiso 1 1 calc R U . . .
C1B C 0.4792(2) 0.1535(5) 0.0749(3) 0.0242(10) Uani 1 1 d . . . . .
H1B1 H 0.4633 0.1567 0.0969 0.036 Uiso 1 1 calc R U . . .
H1B2 H 0.4869 0.0761 0.0726 0.036 Uiso 1 1 calc R U . . .
H1B3 H 0.4529 0.1850 0.0227 0.036 Uiso 1 1 calc R U . . .
C2B C 0.5669(2) 0.1734(4) 0.2341(3) 0.0206(9) Uani 1 1 d . . . . .
H2B1 H 0.6008 0.2058 0.2823 0.031 Uiso 1 1 calc R U . . .
H2B2 H 0.5716 0.0931 0.2346 0.031 Uiso 1 1 calc R U . . .
H2B3 H 0.5359 0.1883 0.2293 0.031 Uiso 1 1 calc R U . . .
C3B C 0.6574(2) 0.3785(4) 0.2811(3) 0.0225(9) Uani 1 1 d . . . . .
H3B H 0.6477 0.3601 0.3087 0.027 Uiso 1 1 calc R U . . .
C4B C 0.7041(2) 0.4420(4) 0.3172(3) 0.0245(10) Uani 1 1 d . . . . .
H4B H 0.7265 0.4659 0.3691 0.029 Uiso 1 1 calc R U . . .
C5B C 0.7174(2) 0.4699(4) 0.2760(3) 0.0230(9) Uani 1 1 d . . . . .
H5B H 0.7489 0.5144 0.2992 0.028 Uiso 1 1 calc R U . . .
C6B C 0.6844(2) 0.4324(4) 0.2006(3) 0.0199(8) Uani 1 1 d . . . . .
H6B H 0.6932 0.4507 0.1718 0.024 Uiso 1 1 calc R U . . .
C7B C 0.63854(19) 0.3681(3) 0.1681(3) 0.0155(7) Uani 1 1 d . . . . .
C8B C 0.60250(18) 0.3183(4) 0.0887(3) 0.0154(7) Uani 1 1 d . . . . .
H8B H 0.6057 0.3642 0.0574 0.018 Uiso 1 1 calc R U . . .
C9B C 0.62150(19) 0.2022(4) 0.0945(3) 0.0161(7) Uani 1 1 d . . . . .
H9B H 0.6396 0.1901 0.0776 0.019 Uiso 1 1 calc R U . . .
C10B C 0.61489(18) 0.1140(4) 0.1218(2) 0.0152(7) Uani 1 1 d . . . . .
C11B C 0.6366(2) 0.0014(4) 0.1270(3) 0.0201(8) Uani 1 1 d . . . . .
H11D H 0.6628 -0.0243 0.1808 0.030 Uiso 1 1 calc R U . . .
H11E H 0.6555 0.0062 0.1094 0.030 Uiso 1 1 calc R U . . .
H11F H 0.6058 -0.0511 0.0944 0.030 Uiso 1 1 calc R U . . .
C12B C 0.50491(18) 0.2894(4) -0.0294(2) 0.0147(7) Uani 1 1 d . . . . .
C13B C 0.48435(18) 0.3730(4) -0.0843(3) 0.0152(7) Uani 1 1 d . . . . .
O3B O 0.50097(14) 0.4786(3) -0.05886(19) 0.0159(6) Uani 1 1 d . . . . .
H31B H 0.4965 0.5304 -0.0874 0.024 Uiso 0.5 1 d R U P . .
H32B H 0.5004 0.4911 -0.0242 0.024 Uiso 0.5 1 d R U P . .
C14B C 0.4475(2) 0.3460(4) -0.1627(3) 0.0204(9) Uani 1 1 d . . . . .
H14B H 0.4332 0.4026 -0.2000 0.025 Uiso 1 1 calc R U . . .
C15B C 0.43190(18) 0.2358(4) -0.1860(3) 0.0200(8) Uani 1 1 d . . . . .
H15B H 0.4066 0.2174 -0.2394 0.024 Uiso 1 1 calc R U . . .
C16B C 0.4535(2) 0.1526(4) -0.1311(3) 0.0215(9) Uani 1 1 d . . . . .
H16B H 0.4434 0.0774 -0.1470 0.026 Uiso 1 1 calc R U . . .
C17B C 0.4899(2) 0.1797(4) -0.0527(3) 0.0185(8) Uani 1 1 d . . . . .
H17B H 0.5043 0.1230 -0.0155 0.022 Uiso 1 1 calc R U . . .
O1S O 0.5000 0.6766(5) 0.2500 0.0386(15) Uani 1 2 d S T P . .
C1S C 0.5000 0.7783(7) 0.2500 0.0293(16) Uani 1 2 d S T P . .
C2S C 0.5472(3) 0.8435(6) 0.3182(4) 0.053(2) Uani 1 1 d . . . . .
H2S1 H 0.5385 0.8684 0.3475 0.079 Uiso 1 1 calc R U . . .
H2S2 H 0.5538 0.9081 0.3008 0.079 Uiso 1 1 calc R U . . .
H2S3 H 0.5804 0.7969 0.3512 0.079 Uiso 1 1 calc R U . . .
O1W O 0.5000 0.4327(6) 0.2500 0.095(4) Uani 1 2 d S T P . .
H1WA H 0.5000 0.5041 0.2500 0.143 Uiso 1 2 d R U P . .
H1WB H 0.5035 0.4151 0.2190 0.143 Uiso 0.5 1 d R U P . .
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'
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
O1A Pt1 O2A 177.47(14) . .
O1A Pt1 C1A 91.61(19) . .
O2A Pt1 C1A 88.72(19) . .
O1A Pt1 C2A 90.60(17) . .
O2A Pt1 C2A 86.93(17) . .
C1A Pt1 C2A 85.7(2) . .
O1A Pt1 N1A 86.72(15) . .
O2A Pt1 N1A 93.08(14) . .
C1A Pt1 N1A 176.59(17) . .
C2A Pt1 N1A 97.28(17) . .
O1A Pt1 N2A 92.59(14) . .
O2A Pt1 N2A 89.80(14) . .
C1A Pt1 N2A 101.67(17) . .
C2A Pt1 N2A 171.88(17) . .
N1A Pt1 N2A 75.46(14) . .
Pt1 O1A H1A 114.6 . .
C10A O2A Pt1 123.3(3) . .
C3A N1A C7A 119.9(4) . .
C3A N1A Pt1 125.9(3) . .
C7A N1A Pt1 114.0(3) . .
C12A N2A C8A 112.4(3) . .
C12A N2A Pt1 124.2(3) . .
C8A N2A Pt1 101.9(2) . .
C12A N2A H2A 105.6 . .
C8A N2A H2A 105.6 . .
Pt1 N2A H2A 105.6 . .
Pt1 C1A H1A1 109.5 . .
Pt1 C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
Pt1 C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
Pt1 C2A H2A1 109.5 . .
Pt1 C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
Pt1 C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N1A C3A C4A 121.8(4) . .
N1A C3A H3A 119.1 . .
C4A C3A H3A 119.1 . .
C5A C4A C3A 118.6(5) . .
C5A C4A H4A 120.7 . .
C3A C4A H4A 120.7 . .
C4A C5A C6A 120.2(4) . .
C4A C5A H5A 119.9 . .
C6A C5A H5A 119.9 . .
C7A C6A C5A 118.6(4) . .
C7A C6A H6A 120.7 . .
C5A C6A H6A 120.7 . .
N1A C7A C6A 120.9(4) . .
N1A C7A C8A 115.5(4) . .
C6A C7A C8A 123.6(4) . .
N2A C8A C7A 107.6(4) . .
N2A C8A C9A 112.2(3) . .
C7A C8A C9A 111.0(4) . .
N2A C8A H8A 108.7 . .
C7A C8A H8A 108.7 . .
C9A C8A H8A 108.7 . .
C10A C9A C8A 125.2(4) . .
C10A C9A H9A 117.4 . .
C8A C9A H9A 117.4 . .
O2A C10A C9A 127.8(4) . .
O2A C10A C11A 110.7(4) . .
C9A C10A C11A 121.4(4) . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C17A C12A C13A 120.3(4) . .
C17A C12A N2A 122.1(4) . .
C13A C12A N2A 117.6(4) . .
O3A C13A C14A 122.8(4) . .
O3A C13A C12A 117.9(4) . .
C14A C13A C12A 119.4(4) . .
C13A O3A H31A 114.6 . .
C15A C14A C13A 120.3(4) . .
C15A C14A H14A 119.8 . .
C13A C14A H14A 119.8 . .
C14A C15A C16A 120.2(4) . .
C14A C15A H15A 119.9 . .
C16A C15A H15A 119.9 . .
C17A C16A C15A 120.2(4) . .
C17A C16A H16A 119.9 . .
C15A C16A H16A 119.9 . .
C16A C17A C12A 119.7(4) . .
C16A C17A H17A 120.2 . .
C12A C17A H17A 120.2 . .
O1B Pt2 O2B 177.37(14) . .
O1B Pt2 C1B 90.2(2) . .
O2B Pt2 C1B 89.61(19) . .
O1B Pt2 C2B 90.15(18) . .
O2B Pt2 C2B 87.22(17) . .
C1B Pt2 C2B 86.0(2) . .
O1B Pt2 N1B 89.41(17) . .
O2B Pt2 N1B 90.95(15) . .
C1B Pt2 N1B 176.45(18) . .
C2B Pt2 N1B 97.58(18) . .
O1B Pt2 N2B 92.04(14) . .
O2B Pt2 N2B 90.57(13) . .
C1B Pt2 N2B 100.24(18) . .
C2B Pt2 N2B 173.42(17) . .
N1B Pt2 N2B 76.25(14) . .
Pt2 O1B H1B 108.4 . .
Pt2 O1B H1B' 131.7 . .
H1B O1B H1B' 117.2 . .
C10B O2B Pt2 123.3(3) . .
C3B N1B C7B 119.3(4) . .
C3B N1B Pt2 127.3(3) . .
C7B N1B Pt2 113.4(3) . .
C12B N2B C8B 111.8(3) . .
C12B N2B Pt2 125.7(3) . .
C8B N2B Pt2 101.6(2) . .
C12B N2B H2B 105.4 . .
C8B N2B H2B 105.4 . .
Pt2 N2B H2B 105.4 . .
Pt2 C1B H1B1 109.5 . .
Pt2 C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
Pt2 C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
Pt2 C2B H2B1 109.5 . .
Pt2 C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
Pt2 C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
N1B C3B C4B 122.3(5) . .
N1B C3B H3B 118.8 . .
C4B C3B H3B 118.8 . .
C5B C4B C3B 118.4(5) . .
C5B C4B H4B 120.8 . .
C3B C4B H4B 120.8 . .
C4B C5B C6B 119.6(5) . .
C4B C5B H5B 120.2 . .
C6B C5B H5B 120.2 . .
C7B C6B C5B 119.1(5) . .
C7B C6B H6B 120.5 . .
C5B C6B H6B 120.5 . .
N1B C7B C6B 121.3(4) . .
N1B C7B C8B 116.0(4) . .
C6B C7B C8B 122.7(4) . .
C7B C8B C9B 109.7(4) . .
C7B C8B N2B 108.2(3) . .
C9B C8B N2B 112.2(4) . .
C7B C8B H8B 108.9 . .
C9B C8B H8B 108.9 . .
N2B C8B H8B 108.9 . .
C10B C9B C8B 125.2(4) . .
C10B C9B H9B 117.4 . .
C8B C9B H9B 117.4 . .
O2B C10B C9B 127.8(4) . .
O2B C10B C11B 111.0(4) . .
C9B C10B C11B 121.2(4) . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C17B C12B C13B 120.0(4) . .
C17B C12B N2B 122.2(4) . .
C13B C12B N2B 117.8(4) . .
O3B C13B C14B 122.0(4) . .
O3B C13B C12B 118.1(4) . .
C14B C13B C12B 119.9(4) . .
C13B O3B H31B 122.2 . .
C13B O3B H32B 108.8 . .
H31B O3B H32B 122.5 . .
C15B C14B C13B 119.9(4) . .
C15B C14B H14B 120.1 . .
C13B C14B H14B 120.1 . .
C14B C15B C16B 120.1(4) . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B C17B 120.1(4) . .
C15B C16B H16B 120.0 . .
C17B C16B H16B 120.0 . .
C12B C17B C16B 120.0(4) . .
C12B C17B H17B 120.0 . .
C16B C17B H17B 120.0 . .
O1S C1S C2S 121.9(4) . .
O1S C1S C2S 121.9(4) . 2_655
C2S C1S C2S 116.2(8) . 2_655
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
H1WA O1W H1WB 104.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O1A 2.011(3) .
Pt1 O2A 2.016(3) .
Pt1 C1A 2.027(5) .
Pt1 C2A 2.030(4) .
Pt1 N1A 2.169(4) .
Pt1 N2A 2.241(4) .
O1A H1A 0.8600 .
O2A C10A 1.332(6) .
N1A C3A 1.345(6) .
N1A C7A 1.345(6) .
N2A C12A 1.450(6) .
N2A C8A 1.499(6) .
N2A H2A 1.0000 .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A C4A 1.390(7) .
C3A H3A 0.9500 .
C4A C5A 1.365(8) .
C4A H4A 0.9500 .
C5A C6A 1.395(7) .
C5A H5A 0.9500 .
C6A C7A 1.395(6) .
C6A H6A 0.9500 .
C7A C8A 1.500(6) .
C8A C9A 1.511(6) .
C8A H8A 1.0000 .
C9A C10A 1.345(6) .
C9A H9A 0.9500 .
C10A C11A 1.511(6) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A C17A 1.389(6) .
C12A C13A 1.404(6) .
C13A O3A 1.355(5) .
C13A C14A 1.394(6) .
O3A H31A 0.8600 .
C14A C15A 1.379(7) .
C14A H14A 0.9500 .
C15A C16A 1.398(7) .
C15A H15A 0.9500 .
C16A C17A 1.389(7) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
Pt2 O1B 2.011(4) .
Pt2 O2B 2.013(3) .
Pt2 C1B 2.033(5) .
Pt2 C2B 2.045(5) .
Pt2 N1B 2.173(4) .
Pt2 N2B 2.244(4) .
O1B H1B 0.8601 .
O1B H1B' 0.8601 .
O2B C10B 1.334(5) .
N1B C3B 1.345(6) .
N1B C7B 1.350(6) .
N2B C12B 1.451(6) .
N2B C8B 1.509(6) .
N2B H2B 1.0000 .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C3B C4B 1.382(7) .
C3B H3B 0.9500 .
C4B C5B 1.381(8) .
C4B H4B 0.9500 .
C5B C6B 1.389(7) .
C5B H5B 0.9500 .
C6B C7B 1.383(6) .
C6B H6B 0.9500 .
C7B C8B 1.504(6) .
C8B C9B 1.504(6) .
C8B H8B 1.0000 .
C9B C10B 1.346(6) .
C9B H9B 0.9500 .
C10B C11B 1.506(6) .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B C17B 1.388(6) .
C12B C13B 1.404(6) .
C13B O3B 1.353(5) .
C13B C14B 1.397(6) .
O3B H31B 0.8601 .
O3B H32B 0.8600 .
C14B C15B 1.395(7) .
C14B H14B 0.9500 .
C15B C16B 1.396(7) .
C15B H15B 0.9500 .
C16B C17B 1.398(7) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
O1S C1S 1.226(11) .
C1S C2S 1.486(8) .
C1S C2S 1.486(8) 2_655
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O1W H1WA 0.8600 .
O1W H1WB 0.8600 .
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
O1A H1A O1W 0.86 2.30 3.155(4) 180.0 .
N2A H2A O3A 1.00 2.11 2.971(5) 143.0 7_656
O3A H31A O1A 0.86 1.66 2.517(5) 179.2 7_656
O1B H1B O3B 0.86 1.65 2.508(5) 179.7 5_665
O1B H1B' O1W 0.86 2.13 2.991(4) 179.8 .
N2B H2B O3B 1.00 1.98 2.902(5) 151.8 5_665
O3B H31B O1B 0.86 1.65 2.508(5) 179.7 5_665
O3B H32B O3B 0.86 2.06 2.924(6) 179.9 5_665
O1W H1WA O1S 0.86 2.08 2.940(10) 180.0 .
O1W H1WB O1B 0.86 2.13 2.991(4) 179.7 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7A N1A C3A C4A 1.3(7) . . . .
Pt1 N1A C3A C4A 175.5(3) . . . .
N1A C3A C4A C5A -0.7(7) . . . .
C3A C4A C5A C6A 0.0(7) . . . .
C4A C5A C6A C7A 0.2(7) . . . .
C3A N1A C7A C6A -1.1(6) . . . .
Pt1 N1A C7A C6A -175.9(3) . . . .
C3A N1A C7A C8A 178.9(4) . . . .
Pt1 N1A C7A C8A 4.1(5) . . . .
C5A C6A C7A N1A 0.3(7) . . . .
C5A C6A C7A C8A -179.7(4) . . . .
C12A N2A C8A C7A -172.2(3) . . . .
Pt1 N2A C8A C7A 52.6(3) . . . .
C12A N2A C8A C9A 65.4(5) . . . .
Pt1 N2A C8A C9A -69.7(4) . . . .
N1A C7A C8A N2A -40.3(5) . . . .
C6A C7A C8A N2A 139.7(4) . . . .
N1A C7A C8A C9A 82.8(5) . . . .
C6A C7A C8A C9A -97.3(5) . . . .
N2A C8A C9A C10A 46.2(6) . . . .
C7A C8A C9A C10A -74.2(6) . . . .
Pt1 O2A C10A C9A -3.1(7) . . . .
Pt1 O2A C10A C11A 175.2(3) . . . .
C8A C9A C10A O2A -0.1(8) . . . .
C8A C9A C10A C11A -178.2(4) . . . .
C8A N2A C12A C17A -92.5(5) . . . .
Pt1 N2A C12A C17A 30.9(6) . . . .
C8A N2A C12A C13A 87.3(5) . . . .
Pt1 N2A C12A C13A -149.3(3) . . . .
C17A C12A C13A O3A 177.2(4) . . . .
N2A C12A C13A O3A -2.7(6) . . . .
C17A C12A C13A C14A -1.9(7) . . . .
N2A C12A C13A C14A 178.2(4) . . . .
O3A C13A C14A C15A -178.2(4) . . . .
C12A C13A C14A C15A 0.8(7) . . . .
C13A C14A C15A C16A 0.3(8) . . . .
C14A C15A C16A C17A -0.5(8) . . . .
C15A C16A C17A C12A -0.6(7) . . . .
C13A C12A C17A C16A 1.8(7) . . . .
N2A C12A C17A C16A -178.4(4) . . . .
C7B N1B C3B C4B -0.5(7) . . . .
Pt2 N1B C3B C4B -179.8(4) . . . .
N1B C3B C4B C5B 1.1(8) . . . .
C3B C4B C5B C6B -1.0(8) . . . .
C4B C5B C6B C7B 0.3(7) . . . .
C3B N1B C7B C6B -0.3(7) . . . .
Pt2 N1B C7B C6B 179.2(3) . . . .
C3B N1B C7B C8B 176.5(4) . . . .
Pt2 N1B C7B C8B -4.1(5) . . . .
C5B C6B C7B N1B 0.4(7) . . . .
C5B C6B C7B C8B -176.2(4) . . . .
N1B C7B C8B C9B -83.0(5) . . . .
C6B C7B C8B C9B 93.8(5) . . . .
N1B C7B C8B N2B 39.8(5) . . . .
C6B C7B C8B N2B -143.5(4) . . . .
C12B N2B C8B C7B 172.0(3) . . . .
Pt2 N2B C8B C7B -51.6(3) . . . .
C12B N2B C8B C9B -66.8(4) . . . .
Pt2 N2B C8B C9B 69.6(3) . . . .
C7B C8B C9B C10B 71.9(6) . . . .
N2B C8B C9B C10B -48.4(6) . . . .
Pt2 O2B C10B C9B 3.6(7) . . . .
Pt2 O2B C10B C11B -176.0(3) . . . .
C8B C9B C10B O2B 2.0(8) . . . .
C8B C9B C10B C11B -178.5(4) . . . .
C8B N2B C12B C17B 88.3(5) . . . .
Pt2 N2B C12B C17B -35.3(6) . . . .
C8B N2B C12B C13B -89.4(5) . . . .
Pt2 N2B C12B C13B 147.0(3) . . . .
C17B C12B C13B O3B -178.7(4) . . . .
N2B C12B C13B O3B -0.9(6) . . . .
C17B C12B C13B C14B 1.8(7) . . . .
N2B C12B C13B C14B 179.5(4) . . . .
O3B C13B C14B C15B 179.6(4) . . . .
C12B C13B C14B C15B -0.9(7) . . . .
C13B C14B C15B C16B -0.7(7) . . . .
C14B C15B C16B C17B 1.3(7) . . . .
C13B C12B C17B C16B -1.1(7) . . . .
N2B C12B C17B C16B -178.8(4) . . . .
C15B C16B C17B C12B -0.4(7) . . . .
