# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hs21
_database_code_depnum_ccdc_archive 'CCDC 2003123'
loop_
_audit_author_name
_audit_author_address
'guy clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2017-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 N8 O5 Pt'
_chemical_formula_sum            'C20 H16 N8 O5 Pt'
_chemical_formula_weight         643.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6941(3)
_cell_length_b                   9.2101(3)
_cell_length_c                   16.4767(6)
_cell_angle_alpha                86.004(3)
_cell_angle_beta                 84.751(3)
_cell_angle_gamma                67.335(4)
_cell_volume                     1072.15(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6760
_cell_measurement_theta_min      3.0500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.093
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -38.00   1.00    4.00    --  -14.18 153.00  84.08   51
  2  ω    -47.00  62.00   1.00    4.00    --  -14.18  77.00  60.00  109
  3  ω    -92.00 -41.00   1.00    4.00    --  -14.18 157.00 -92.36   51
  4  ω    -13.00  88.00   1.00    4.00    --   15.28  57.00-150.00  101
  5  ω     35.00 104.00   1.00    4.00    --   15.28 178.00-150.00   69
  6  ω     35.00 104.00   1.00    4.00    --   15.28 178.00  60.00   69
  7  ω     -9.00  90.00   1.00    4.00    --   15.28  37.00 120.00   99
  8  ω    -58.00  43.00   1.00    4.00    --   15.28 -57.00-150.00  101
  9  ω    -17.00  91.00   1.00    4.00    --   15.28  77.00 -30.00  108
 10  ω    -69.00 -22.00   1.00    4.00    --  -14.18 123.00-129.45   47
 11  ω    -85.00 -35.00   1.00    4.00    --  -14.18 148.00  56.38   50
 12  ω    -11.00  62.00   1.00    4.00    --   15.28-109.00  62.00   73
 13  ω     -9.00  90.00   1.00    4.00    --   15.28  37.00-120.00   99
 14  ω     -9.00  90.00   1.00    4.00    --   15.28  37.00  60.00   99
 15  ω    -73.00 103.00   1.00    4.00    --   15.28   0.00-180.00  176
 16  ω    -17.00  91.00   1.00    4.00    --   15.28  77.00 150.00  108
 17  ω    -73.00 103.00   1.00    4.00    --   15.28   0.00-120.00  176
 18  ω    -73.00 103.00   1.00    4.00    --   15.28   0.00 -90.00  176
 19  ω    -73.00 -10.00   1.00    4.00    --   15.28   0.00 -60.00   63
 20  ω    -73.00 103.00   1.00    4.00    --   15.28   0.00-150.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0934579000
_diffrn_orient_matrix_UB_12      0.0451149000
_diffrn_orient_matrix_UB_13      0.0151132000
_diffrn_orient_matrix_UB_21      -0.0319753000
_diffrn_orient_matrix_UB_22      0.0042034000
_diffrn_orient_matrix_UB_23      -0.0394623000
_diffrn_orient_matrix_UB_31      -0.0165313000
_diffrn_orient_matrix_UB_32      -0.0701578000
_diffrn_orient_matrix_UB_33      0.0092854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6038
_reflns_number_total             6486
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.047
_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)+(0.0228P)²+0.4925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          ?
_olex2_refinement_description    
;
The hydroxide (O3) has a close contact with the O3 of symmetry related complex related by an inversion centre. 
As the hydrogen cant be there in both complexes, a model was developed that had the hydrogen at 50% occupancy 
pointing towards the symmetry related O3 and 50% pointing away. This was made easier as there was suitable e
lectron density interpreted as the two possible H orientations found in a difference map. Several DFIX and DANG 
restraints were used to give the two possible orientations of the OH bond reasonable bond lengths and angles.  


1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H3B-O3_$1
 1.95 with sigma of 0.02
 O3-H3B
 0.85 with sigma of 0.004
 O3-H3A
 0.85 with sigma of 0.004
 H3A-H3B
 1.35 with sigma of 0.04
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C14(H14), C7(H7), C8(H8), C15(H15), C12(H12), C9(H9), C10(H10),
 C18(H18), C16(H16), C20(H20), C23(H23), C17(H17), C22(H22), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51471(2) 0.38139(2) 0.33720(2) 0.02267(3) Uani 1 1 d . . . . .
O1 O 0.4255(3) 0.3015(2) 0.24386(10) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.6012(3) 0.4745(2) 0.42188(11) 0.0295(4) Uani 1 1 d D . . . .
H3A H 0.589(9) 0.568(2) 0.408(3) 0.044 Uiso 0.5 1 d DR . P . .
H3B H 0.530(7) 0.487(7) 0.466(2) 0.044 Uiso 0.5 1 d DR . P . .
N28 N 0.7518(3) 0.1844(3) 0.35498(13) 0.0285(4) Uani 1 1 d . . . . .
N25 N 0.2797(3) 0.5810(3) 0.31905(14) 0.0323(5) Uani 1 1 d . . . . .
O5 O 0.2745(2) 0.17821(18) 0.02719(9) 0.0222(3) Uani 1 1 d . . . . .
O4 O 0.3141(3) 0.36600(19) 0.08840(10) 0.0270(4) Uani 1 1 d . . . . .
N26 N 0.2711(3) 0.6993(3) 0.35009(14) 0.0304(5) Uani 1 1 d . . . . .
O2 O 0.4423(4) 0.0705(3) 0.30176(13) 0.0546(7) Uani 1 1 d . . . . .
N13 N 0.6643(3) 0.4636(2) 0.25105(12) 0.0247(4) Uani 1 1 d . . . . .
N29 N 0.8165(3) 0.0976(3) 0.29862(13) 0.0330(5) Uani 1 1 d . . . . .
N19 N 0.3666(3) 0.3037(3) 0.42536(12) 0.0278(4) Uani 1 1 d . . . . .
C24 C 0.4516(4) 0.2220(3) 0.49058(14) 0.0272(5) Uani 1 1 d . . . . .
H24 H 0.5811 0.2018 0.4953 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6095(3) 0.4999(3) 0.17521(14) 0.0224(4) Uani 1 1 d . . . . .
H14 H 0.5017 0.4837 0.1608 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3116(3) 0.2365(3) 0.09616(13) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.2323(3) -0.0125(3) -0.04825(14) 0.0240(5) Uani 1 1 d . . . . .
H7 H 0.2276 0.0515 -0.0964 0.029 Uiso 1 1 calc R . . . .
N27 N 0.2497(4) 0.8170(3) 0.3759(2) 0.0509(7) Uani 1 1 d . . . . .
C8 C 0.2130(3) -0.1553(3) -0.05056(16) 0.0281(5) Uani 1 1 d . . . . .
H8 H 0.1950 -0.1899 -0.1010 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7072(4) 0.5608(3) 0.11747(15) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.6662 0.5874 0.0638 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3410(3) 0.1321(3) 0.16947(14) 0.0234(4) Uani 1 1 d . . . . .
C6 C 0.2586(3) 0.0347(3) 0.02586(14) 0.0212(4) Uani 1 1 d . . . . .
C11 C 0.2687(3) -0.0568(3) 0.09727(14) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.4079(4) 0.1667(3) 0.24605(15) 0.0298(5) Uani 1 1 d . . . . .
C12 C 0.3126(3) -0.0036(3) 0.16890(14) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.3221 -0.0658 0.2180 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2196(3) -0.2491(3) 0.02024(16) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.2069 -0.3473 0.0177 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2444(3) -0.1999(3) 0.09349(16) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.2453 -0.2626 0.1418 0.032 Uiso 1 1 calc R . . . .
N30 N 0.8884(4) 0.0077(4) 0.24912(17) 0.0564(8) Uani 1 1 d . . . . .
C18 C 0.8181(5) 0.4845(5) 0.27120(19) 0.0515(9) Uani 1 1 d . . . . .
H18 H 0.8562 0.4585 0.3253 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8639(4) 0.5825(3) 0.13802(17) 0.0349(6) Uani 1 1 d . . . . .
H16 H 0.9319 0.6248 0.0989 0.042 Uiso 1 1 calc R . . . .
C20 C 0.1853(5) 0.3317(5) 0.4182(2) 0.0519(9) Uani 1 1 d . . . . .
H20 H 0.1256 0.3918 0.3721 0.062 Uiso 1 1 calc R . . . .
C23 C 0.3548(4) 0.1663(3) 0.55129(16) 0.0348(6) Uani 1 1 d . . . . .
H23 H 0.4158 0.1108 0.5981 0.042 Uiso 1 1 calc R . . . .
C17 C 0.9216(5) 0.5425(5) 0.2157(2) 0.0552(10) Uani 1 1 d . . . . .
H17 H 1.0313 0.5548 0.2308 0.066 Uiso 1 1 calc R . . . .
C22 C 0.1693(5) 0.1920(4) 0.5431(2) 0.0482(8) Uani 1 1 d . . . . .
H22 H 0.1016 0.1522 0.5837 0.058 Uiso 1 1 calc R . . . .
C21 C 0.0815(5) 0.2762(5) 0.4756(2) 0.0641(12) Uani 1 1 d . . . . .
H21 H -0.0469 0.2953 0.4689 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.0289(16) . ?
Pt1 O3 1.9753(17) . ?
Pt1 N28 2.044(2) . ?
Pt1 N25 2.049(2) . ?
Pt1 N13 2.033(2) . ?
Pt1 N19 2.025(2) . ?
O1 C2 1.298(3) . ?
O3 H3A 0.849(4) . ?
O3 H3B 0.852(4) . ?
N28 N29 1.209(3) . ?
N25 N26 1.212(3) . ?
O5 C4 1.387(3) . ?
O5 C6 1.375(3) . ?
O4 C4 1.198(3) . ?
N26 N27 1.139(3) . ?
O2 C2 1.203(3) . ?
N13 C14 1.334(3) . ?
N13 C18 1.343(3) . ?
N29 N30 1.147(3) . ?
N19 C24 1.337(3) . ?
N19 C20 1.332(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C4 C3 1.468(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C7 C6 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(4) . ?
C3 C2 1.503(3) . ?
C3 C12 1.350(3) . ?
C6 C11 1.389(3) . ?
C11 C12 1.424(3) . ?
C11 C10 1.406(3) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.372(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.371(4) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.382(5) . ?
C21 H21 0.9500 . ?

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
O1 Pt1 N28 96.94(8) . . ?
O1 Pt1 N25 83.55(8) . . ?
O1 Pt1 N13 86.82(8) . . ?
O3 Pt1 O1 175.13(6) . . ?
O3 Pt1 N28 85.78(8) . . ?
O3 Pt1 N25 93.67(9) . . ?
O3 Pt1 N13 89.17(8) . . ?
O3 Pt1 N19 89.21(8) . . ?
N28 Pt1 N25 179.07(8) . . ?
N13 Pt1 N28 89.64(9) . . ?
N13 Pt1 N25 89.60(9) . . ?
N19 Pt1 O1 94.78(8) . . ?
N19 Pt1 N28 90.66(9) . . ?
N19 Pt1 N25 90.08(9) . . ?
N19 Pt1 N13 178.33(8) . . ?
C2 O1 Pt1 123.82(15) . . ?
Pt1 O3 H3A 110(4) . . ?
Pt1 O3 H3B 111(4) . . ?
H3A O3 H3B 103(4) . . ?
N29 N28 Pt1 117.37(18) . . ?
N26 N25 Pt1 116.89(17) . . ?
C6 O5 C4 123.73(17) . . ?
N27 N26 N25 174.3(3) . . ?
C14 N13 Pt1 120.86(16) . . ?
C14 N13 C18 119.6(2) . . ?
C18 N13 Pt1 119.54(18) . . ?
N30 N29 N28 174.6(3) . . ?
C24 N19 Pt1 119.90(17) . . ?
C20 N19 Pt1 120.37(18) . . ?
C20 N19 C24 119.7(2) . . ?
N19 C24 H24 119.4 . . ?
N19 C24 C23 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
N13 C14 H14 119.6 . . ?
N13 C14 C15 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
O5 C4 C3 115.76(19) . . ?
O4 C4 O5 115.85(19) . . ?
O4 C4 C3 128.4(2) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(2) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C4 C3 C2 122.8(2) . . ?
C12 C3 C4 119.8(2) . . ?
C12 C3 C2 117.4(2) . . ?
O5 C6 C7 117.5(2) . . ?
O5 C6 C11 120.1(2) . . ?
C7 C6 C11 122.4(2) . . ?
C6 C11 C12 117.8(2) . . ?
C6 C11 C10 118.1(2) . . ?
C10 C11 C12 124.0(2) . . ?
O1 C2 C3 114.4(2) . . ?
O2 C2 O1 126.3(2) . . ?
O2 C2 C3 119.3(2) . . ?
C3 C12 C11 122.3(2) . . ?
C3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
N13 C18 H18 119.1 . . ?
N13 C18 C17 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
N19 C20 H20 119.0 . . ?
N19 C20 C21 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 H23 120.4 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?

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
O3 H3B O3 0.852(4) 2.013(11) 2.854(4) 169(6) 2_666

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.995
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hs22
_database_code_depnum_ccdc_archive 'CCDC 2003124'
loop_
_audit_author_name
_audit_author_address
'guy clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2017-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Cl4 N8 O4 Pt'
_chemical_formula_sum            'C14 H12 Cl4 N8 O4 Pt'
_chemical_formula_weight         693.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H12 N2 O2 Pt'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2235(2)
_cell_length_b                   8.4944(2)
_cell_length_c                   10.0233(3)
_cell_angle_alpha                105.343(3)
_cell_angle_beta                 95.673(3)
_cell_angle_gamma                108.477(3)
_cell_volume                     551.19(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      3.2350
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    6.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.060
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  59.00   1.00    5.00    --  -14.18  57.00-150.00  101
  2  ω    -89.00 -38.00   1.00    5.00    --  -14.18 153.00-123.32   51
  3  ω    -71.00 -24.00   1.00    5.00    --  -14.18 126.00  29.00   47
  4  ω    -58.00  43.00   1.00    5.00    --   15.28 -57.00 -30.00  101
  5  ω     -9.00  90.00   1.00    5.00    --   15.28  37.00 -90.00   99
  6  ω    -13.00  88.00   1.00    5.00    --   15.28  57.00 120.00  101
  7  ω    -58.00  43.00   1.00    5.00    --   15.28 -57.00  90.00  101
  8  ω    -17.00  91.00   1.00    5.00    --   15.28  77.00 -30.00  108
  9  ω    -92.00 -41.00   1.00    5.00    --  -14.18 157.00  74.05   51
 10  ω    -20.00  27.00   1.00    5.00    --  -14.18 -99.00  90.00   47
 11  ω    -86.00 -36.00   1.00    5.00    --  -14.18 149.00 -63.83   50
 12  ω    -91.00 -39.00   1.00    5.00    --  -14.18 155.00 164.27   52
 13  ω    -14.00 103.00   1.00    5.00    --   15.28   0.00-180.00  117
 14  ω    -73.00 103.00   1.00    5.00    --   15.28   0.00-150.00  176
 15  ω     34.00 102.00   1.00    5.00    --   15.28-178.00 -90.00   68
 16  ω    -73.00 103.00   1.00    5.00    --   15.28   0.00 -90.00  176
 17  ω    -73.00 103.00   1.00    5.00    --   15.28   0.00 -60.00  176
 18  ω    -73.00 103.00   1.00    5.00    --   15.28   0.00 -30.00  176
 19  ω    -73.00 103.00   1.00    5.00    --   15.28   0.00   0.00  176
 20  ω    -73.00 103.00   1.00    5.00    --   15.28   0.00-120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0029185000
_diffrn_orient_matrix_UB_12      0.0260520000
_diffrn_orient_matrix_UB_13      0.0737394000
_diffrn_orient_matrix_UB_21      -0.0912109000
_diffrn_orient_matrix_UB_22      0.0137627000
_diffrn_orient_matrix_UB_23      -0.0121577000
_diffrn_orient_matrix_UB_31      -0.0532533000
_diffrn_orient_matrix_UB_32      -0.0879090000
_diffrn_orient_matrix_UB_33      -0.0048151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3237
_reflns_number_total             3261
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+1.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.5000 0.5000 0.5000 0.02117(7) Uani 1 2 d S T P . .
Cl12 Cl 0.03966(16) 0.47221(19) 0.81426(13) 0.0421(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3677(2) 0.79505(19) 0.96579(16) 0.0546(3) Uani 1 1 d . . . . .
O10 O 0.3563(4) 0.5131(4) 0.6616(3) 0.0277(6) Uani 1 1 d . . . . .
N1 N 0.7431(5) 0.7145(4) 0.6093(4) 0.0238(6) Uani 1 1 d . . . . .
N7 N 0.6469(5) 0.3428(4) 0.5418(4) 0.0253(6) Uani 1 1 d . . . . .
O11 O 0.5991(5) 0.5443(5) 0.8363(4) 0.0374(7) Uani 1 1 d . . . . .
N8 N 0.5726(5) 0.2432(5) 0.6065(4) 0.0275(7) Uani 1 1 d . . . . .
N9 N 0.5168(7) 0.1454(6) 0.6658(6) 0.0453(10) Uani 1 1 d . . . . .
C6 C 0.9260(6) 0.7183(6) 0.5913(5) 0.0297(8) Uani 1 1 d . . . . .
H6 H 0.9397 0.6196 0.5275 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4344(6) 0.5371(5) 0.7899(4) 0.0256(7) Uani 1 1 d . . . . .
C2 C 0.7227(6) 0.8542(6) 0.7006(5) 0.0302(8) Uani 1 1 d . . . . .
H2 H 0.5933 0.8516 0.7132 0.036 Uiso 1 1 calc R . . . .
C5 C 1.0930(7) 0.8600(6) 0.6621(5) 0.0366(9) Uani 1 1 d . . . . .
H5 H 1.2208 0.8604 0.6465 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2938(6) 0.5635(6) 0.8918(4) 0.0296(8) Uani 1 1 d . . . . .
H12 H 0.3178 0.5135 0.9688 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8851(7) 0.9991(6) 0.7753(6) 0.0397(10) Uani 1 1 d . . . . .
H3 H 0.8684 1.0961 0.8391 0.048 Uiso 1 1 calc R . . . .
C4 C 1.0741(7) 1.0034(7) 0.7571(6) 0.0427(11) Uani 1 1 d . . . . .
H4 H 1.1885 1.1025 0.8086 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O10 2.006(3) 2_666 ?
Pt1 O10 2.006(3) . ?
Pt1 N1 2.034(3) 2_666 ?
Pt1 N1 2.034(3) . ?
Pt1 N7 2.047(3) 2_666 ?
Pt1 N7 2.047(3) . ?
Cl12 C12 1.753(4) . ?
Cl1 C12 1.785(5) . ?
O10 C11 1.288(5) . ?
N1 C6 1.343(5) . ?
N1 C2 1.353(5) . ?
N7 N8 1.223(5) . ?
O11 C11 1.210(5) . ?
N8 N9 1.141(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.367(6) . ?
C11 C12 1.534(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(7) . ?
C12 H12 1.0000 . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?

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
O10 Pt1 O10 180.0(3) 2_666 . ?
O10 Pt1 N1 94.09(13) . . ?
O10 Pt1 N1 85.91(13) 2_666 . ?
O10 Pt1 N1 85.91(13) . 2_666 ?
O10 Pt1 N1 94.09(13) 2_666 2_666 ?
O10 Pt1 N7 98.62(12) 2_666 2_666 ?
O10 Pt1 N7 81.38(12) 2_666 . ?
O10 Pt1 N7 81.38(12) . 2_666 ?
O10 Pt1 N7 98.62(12) . . ?
N1 Pt1 N1 180.0 2_666 . ?
N1 Pt1 N7 89.76(13) 2_666 2_666 ?
N1 Pt1 N7 90.24(13) 2_666 . ?
N1 Pt1 N7 90.24(13) . 2_666 ?
N1 Pt1 N7 89.76(13) . . ?
N7 Pt1 N7 180.0 2_666 . ?
C11 O10 Pt1 125.1(2) . . ?
C6 N1 Pt1 120.0(3) . . ?
C6 N1 C2 119.4(4) . . ?
C2 N1 Pt1 120.6(3) . . ?
N8 N7 Pt1 117.8(3) . . ?
N9 N8 N7 174.1(4) . . ?
N1 C6 H6 119.1 . . ?
N1 C6 C5 121.9(4) . . ?
C5 C6 H6 119.1 . . ?
O10 C11 C12 112.4(3) . . ?
O11 C11 O10 128.5(4) . . ?
O11 C11 C12 119.1(4) . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C4 C5 H5 120.3 . . ?
Cl12 C12 Cl1 110.1(2) . . ?
Cl12 C12 H12 108.9 . . ?
Cl1 C12 H12 108.9 . . ?
C11 C12 Cl12 115.1(3) . . ?
C11 C12 Cl1 104.7(3) . . ?
C11 C12 H12 108.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hs24
_database_code_depnum_ccdc_archive 'CCDC 2003125'
loop_
_audit_author_name
_audit_author_address
'guy clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Cl2 N8 O6 Pt, 0.08(O1), 0.25(C2 H3 N)'
_chemical_formula_sum            'C22.50 H16.75 Cl2 N8.25 O6.08 Pt'
_chemical_formula_weight         766.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.7424(3)
_cell_length_b                   37.7424(3)
_cell_length_c                   9.84140(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12140.8(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    40306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2060
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    12.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6663
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            49969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.351
_diffrn_reflns_theta_min         4.057
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -16.00   1.00    1.00    --  -42.36 -57.00-180.00   97
  2  ω   -113.00 -16.00   1.00    1.00    --  -42.36 -57.00   0.00   97
  3  ω   -113.00 -16.00   1.00    1.00    --  -42.36 -57.00 150.00   97
  4  ω    -69.00  28.00   1.00    1.00    --  -42.36  57.00 -60.00   97
  5  ω      8.00  34.00   1.00    1.00    --   42.36  87.00 157.32   26
  6  ω     26.00  99.00   1.00    1.00    --   42.36-128.00  59.00   73
  7  ω     78.00 176.00   1.00    4.00    --  106.00  61.00-180.00   98
  8  ω     25.00 109.00   1.00    4.00    --  106.00 -94.00 150.00   84
  9  ω     82.00 177.00   1.00    4.00    --  106.00  45.00-150.00   95
 10  ω     75.00 178.00   1.00    4.00    --  106.00  77.00 120.00  103
 11  ω     78.00 176.00   1.00    4.00    --  106.00  61.00-150.00   98
 12  ω     78.00 176.00   1.00    4.00    --  106.00  61.00 120.00   98
 13  ω     82.00 177.00   1.00    4.00    --  106.00  45.00-180.00   95
 14  ω     78.00 176.00   1.00    4.00    --  106.00  61.00 150.00   98
 15  ω     75.00 178.00   1.00    4.00    --  106.00  77.00-150.00  103
 16  ω     75.00 178.00   1.00    4.00    --  106.00  77.00 150.00  103
 17  ω     75.00 178.00   1.00    4.00    --  106.00  77.00-180.00  103
 18  ω     82.00 146.00   1.00    4.00    --  106.00  45.00 150.00   64
 19  ω     76.00 101.00   1.00    4.00    --  106.00  77.00-120.00   25
 20  ω    104.00 176.00   1.00    4.00    --  106.00  77.00-120.00   72
 21  ω    107.00 165.00   1.00    4.00    --  106.00 126.00 -85.00   58
 22  ω     82.00 110.00   1.00    4.00    --  106.00  45.00-120.00   28
 23  ω     85.00 111.00   1.00    4.00    --  106.00  30.00-120.00   26
 24  ω     40.00 107.00   1.00    4.00    --  106.00 -94.00 -60.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200436000
_diffrn_orient_matrix_UB_12      0.0263702000
_diffrn_orient_matrix_UB_13      0.0245262000
_diffrn_orient_matrix_UB_21      0.0424489000
_diffrn_orient_matrix_UB_22      0.0389345000
_diffrn_orient_matrix_UB_23      -0.0040371000
_diffrn_orient_matrix_UB_31      -0.0043024000
_diffrn_orient_matrix_UB_32      0.0031665000
_diffrn_orient_matrix_UB_33      -0.1544932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5355
_reflns_number_total             5410
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+105.4832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
Small amounts of electron density close to special positions were modeled as a partially 
occupied solvent.
Water O1 was modeled at 50% occupancy and an acetonitrile (0.25 occupancy) (C01, C02, N03). 
The acetonitrile was refined with DFIX and SIMU restraints to give it reasonable bond lengths 
and thermal parameters behind a PART -1 instruction as it is disordered very close to a special position
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N03-C02
 1.25 with sigma of 0.02
 C02-C01
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N03 \\sim C02 \\sim C01: within 1.7A with sigma of 0.001 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: O1(0.08333) N03(0.25) C02(0.25) C01(0.25) H01A(0.25) H01B(0.25)
 H01C(0.25)
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C35(H35), C2(H2), C6(H6), C5(H5), C12(H12), C33(H33), C3(H3), C8(H8),
 C32(H32), C31(H31), C30(H30), C9(H9), C10(H10), C11(H11)
5.c Idealised Me refined as rotating group:
 C01(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.59719(2) 0.48634(2) 0.20901(2) 0.02375(7) Uani 1 1 d . . . . .
O28 O 0.62218(8) 0.65561(8) 0.3397(3) 0.0291(6) Uani 1 1 d . . . . .
O19 O 0.57125(9) 0.42533(8) 0.1816(3) 0.0356(7) Uani 1 1 d . . . . .
O25 O 0.67571(9) 0.56383(9) 0.3511(3) 0.0353(7) Uani 1 1 d . . . . .
O24 O 0.61549(8) 0.54514(8) 0.2483(3) 0.0282(6) Uani 1 1 d . . . . .
N13 N 0.58380(10) 0.49971(10) 0.0211(4) 0.0308(7) Uani 1 1 d . . . . .
O27 O 0.58049(9) 0.58911(9) 0.3530(4) 0.0402(7) Uani 1 1 d . . . . .
N1 N 0.54147(9) 0.47451(9) 0.2792(4) 0.0259(7) Uani 1 1 d . . . . .
N17 N 0.60367(10) 0.48921(10) 0.4929(4) 0.0317(8) Uani 1 1 d . . . . .
O20 O 0.59374(12) 0.42190(10) -0.0263(4) 0.0489(9) Uani 1 1 d . . . . .
N16 N 0.61222(10) 0.47413(10) 0.3975(4) 0.0296(7) Uani 1 1 d . . . . .
C26 C 0.65179(12) 0.61147(11) 0.3337(4) 0.0266(8) Uani 1 1 d . . . . .
N14 N 0.55468(11) 0.47213(11) -0.0362(4) 0.0344(8) Uani 1 1 d . . . . .
N7 N 0.65243(10) 0.49830(10) 0.1369(4) 0.0310(7) Uani 1 1 d . . . . .
N18 N 0.59571(13) 0.50133(13) 0.5882(4) 0.0430(9) Uani 1 1 d . . . . .
C34 C 0.69544(12) 0.68529(11) 0.3479(4) 0.0275(8) Uani 1 1 d . . . . .
C25 C 0.64875(11) 0.57042(11) 0.3144(4) 0.0273(8) Uani 1 1 d . . . . .
C4 C 0.46914(12) 0.46144(13) 0.3895(5) 0.0358(10) Uani 1 1 d . . . . .
H4 H 0.4444 0.4572 0.4291 0.043 Uiso 1 1 calc R . . . .
C35 C 0.68934(12) 0.64462(12) 0.3440(4) 0.0265(8) Uani 1 1 d . . . . .
H35 H 0.7125 0.6410 0.3489 0.032 Uiso 1 1 calc R . . . .
C2 C 0.52790(12) 0.50074(12) 0.2529(5) 0.0295(8) Uani 1 1 d . . . . .
H2 H 0.5437 0.5239 0.1968 0.035 Uiso 1 1 calc R . . . .
C29 C 0.66069(12) 0.68940(12) 0.3404(4) 0.0275(8) Uani 1 1 d . . . . .
C27 C 0.61550(12) 0.61590(11) 0.3411(4) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.51909(12) 0.44130(11) 0.3572(5) 0.0297(8) Uani 1 1 d . . . . .
H6 H 0.5284 0.4224 0.3723 0.036 Uiso 1 1 calc R . . . .
N15 N 0.52740(14) 0.44794(13) -0.0974(5) 0.0524(11) Uani 1 1 d . . . . .
C5 C 0.48291(12) 0.43431(12) 0.4155(5) 0.0341(9) Uani 1 1 d . . . . .
H5 H 0.4677 0.4113 0.4725 0.041 Uiso 1 1 calc R . . . .
C12 C 0.66798(14) 0.47461(15) 0.1745(5) 0.0410(10) Uani 1 1 d . . . . .
H12 H 0.6537 0.4532 0.2384 0.049 Uiso 1 1 calc R . . . .
C33 C 0.73389(13) 0.72102(13) 0.3517(5) 0.0346(9) Uani 1 1 d . . . . .
H33 H 0.7579 0.7190 0.3582 0.042 Uiso 1 1 calc R . . . .
C3 C 0.49141(12) 0.49433(13) 0.3065(5) 0.0326(9) Uani 1 1 d . . . . .
H3 H 0.4818 0.5126 0.2859 0.039 Uiso 1 1 calc R . . . .
C8 C 0.67275(13) 0.52905(14) 0.0493(5) 0.0382(10) Uani 1 1 d . . . . .
H8 H 0.6616 0.5458 0.0245 0.046 Uiso 1 1 calc R . . . .
C32 C 0.73703(15) 0.75868(13) 0.3459(5) 0.0409(11) Uani 1 1 d . . . . .
H32 H 0.7632 0.7827 0.3488 0.049 Uiso 1 1 calc R . . . .
C20 C 0.57443(14) 0.40693(14) 0.0767(5) 0.0393(10) Uani 1 1 d . . . . .
C31 C 0.70183(16) 0.76177(14) 0.3358(5) 0.0437(11) Uani 1 1 d . . . . .
H31 H 0.7043 0.7880 0.3300 0.052 Uiso 1 1 calc R . . . .
C30 C 0.66360(15) 0.72743(13) 0.3342(5) 0.0370(10) Uani 1 1 d . . . . .
H30 H 0.6397 0.7298 0.3290 0.044 Uiso 1 1 calc R . . . .
C21 C 0.55058(17) 0.36046(14) 0.1051(6) 0.0462(11) Uani 1 1 d . . . . .
H21 H 0.5279 0.3543 0.1701 0.055 Uiso 1 1 calc R . . . .
C9 C 0.70949(14) 0.53687(17) -0.0055(5) 0.0468(12) Uani 1 1 d . . . . .
H9 H 0.7239 0.5592 -0.0661 0.056 Uiso 1 1 calc R . . . .
C10 C 0.72515(15) 0.5121(2) 0.0283(6) 0.0547(15) Uani 1 1 d . . . . .
H10 H 0.7498 0.5163 -0.0118 0.066 Uiso 1 1 calc R . . . .
C11 C 0.70461(16) 0.48104(19) 0.1211(7) 0.0549(14) Uani 1 1 d . . . . .
H11 H 0.7155 0.4642 0.1482 0.066 Uiso 1 1 calc R . . . .
Cl23 Cl 0.52983(5) 0.33185(4) -0.04336(15) 0.0666(4) Uani 1 1 d . . . . .
Cl22 Cl 0.58591(5) 0.34892(4) 0.18467(17) 0.0615(4) Uani 1 1 d . . . . .
O1 O 0.6667 0.3333 0.3333 0.112(10) Uiso 0.5 6 d S T P . .
N03 N 0.6760(10) 0.3940(9) -0.098(3) 0.092(8) Uiso 0.25 1 d D U . A -1
C02 C 0.6439(14) 0.3596(12) -0.115(6) 0.153(13) Uiso 0.25 1 d D U . A -1
C01 C 0.6310(16) 0.3174(15) -0.037(6) 0.153(16) Uiso 0.25 1 d D U . A -1
H01A H 0.6174 0.2945 -0.1012 0.230 Uiso 0.25 1 calc GR . . A -1
H01B H 0.6122 0.3138 0.0371 0.230 Uiso 0.25 1 calc GR . . A -1
H01C H 0.6554 0.3181 -0.0003 0.230 Uiso 0.25 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O19 2.020(3) . ?
Pt1 O24 2.005(3) . ?
Pt1 N13 2.045(4) . ?
Pt1 N1 2.040(3) . ?
Pt1 N16 2.058(4) . ?
Pt1 N7 2.028(3) . ?
O28 C29 1.373(5) . ?
O28 C27 1.390(5) . ?
O19 C20 1.283(6) . ?
O25 C25 1.217(5) . ?
O24 C25 1.308(5) . ?
N13 N14 1.211(5) . ?
O27 C27 1.203(5) . ?
N1 C2 1.348(5) . ?
N1 C6 1.348(5) . ?
N17 N16 1.222(5) . ?
N17 N18 1.148(6) . ?
O20 C20 1.211(6) . ?
C26 C25 1.507(5) . ?
C26 C35 1.346(5) . ?
C26 C27 1.462(6) . ?
N14 N15 1.147(5) . ?
N7 C12 1.344(6) . ?
N7 C8 1.337(6) . ?
C34 C35 1.434(5) . ?
C34 C29 1.398(6) . ?
C34 C33 1.403(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(6) . ?
C4 C3 1.368(6) . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C29 C30 1.385(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.367(6) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.375(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(7) . ?
C20 C21 1.545(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.375(7) . ?
C30 H30 0.9500 . ?
C21 H21 1.0000 . ?
C21 Cl23 1.752(5) . ?
C21 Cl22 1.778(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(9) . ?
C11 H11 0.9500 . ?
N03 C02 1.27(2) . ?
C02 C01 1.61(2) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?

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
O19 Pt1 N13 97.01(13) . . ?
O19 Pt1 N1 86.37(12) . . ?
O19 Pt1 N16 84.01(13) . . ?
O19 Pt1 N7 93.75(13) . . ?
O24 Pt1 O19 171.97(12) . . ?
O24 Pt1 N13 83.80(13) . . ?
O24 Pt1 N1 85.64(12) . . ?
O24 Pt1 N16 95.35(13) . . ?
O24 Pt1 N7 94.25(13) . . ?
N13 Pt1 N16 178.49(14) . . ?
N1 Pt1 N13 90.30(14) . . ?
N1 Pt1 N16 90.88(14) . . ?
N7 Pt1 N13 88.97(15) . . ?
N7 Pt1 N1 179.26(15) . . ?
N7 Pt1 N16 89.85(14) . . ?
C29 O28 C27 122.6(3) . . ?
C20 O19 Pt1 127.0(3) . . ?
C25 O24 Pt1 125.3(2) . . ?
N14 N13 Pt1 116.0(3) . . ?
C2 N1 Pt1 120.2(3) . . ?
C6 N1 Pt1 119.6(3) . . ?
C6 N1 C2 120.1(3) . . ?
N18 N17 N16 175.2(4) . . ?
N17 N16 Pt1 114.9(3) . . ?
C35 C26 C25 117.9(4) . . ?
C35 C26 C27 120.1(4) . . ?
C27 C26 C25 122.0(3) . . ?
N15 N14 N13 175.2(5) . . ?
C12 N7 Pt1 119.9(3) . . ?
C8 N7 Pt1 119.9(3) . . ?
C8 N7 C12 120.2(4) . . ?
C29 C34 C35 117.4(3) . . ?
C29 C34 C33 118.1(4) . . ?
C33 C34 C35 124.4(4) . . ?
O25 C25 O24 126.5(4) . . ?
O25 C25 C26 122.1(4) . . ?
O24 C25 C26 111.4(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C26 C35 C34 121.9(4) . . ?
C26 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
N1 C2 H2 119.6 . . ?
N1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
O28 C29 C34 120.9(3) . . ?
O28 C29 C30 117.4(4) . . ?
C30 C29 C34 121.7(4) . . ?
O28 C27 C26 116.6(3) . . ?
O27 C27 O28 116.0(4) . . ?
O27 C27 C26 127.4(4) . . ?
N1 C6 H6 119.5 . . ?
N1 C6 C5 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
N7 C12 H12 119.7 . . ?
N7 C12 C11 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N7 C8 H8 119.4 . . ?
N7 C8 C9 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
O19 C20 C21 108.0(4) . . ?
O20 C20 O19 128.2(4) . . ?
O20 C20 C21 123.7(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31 119.4 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30 120.7 . . ?
C20 C21 H21 108.9 . . ?
C20 C21 Cl23 112.1(4) . . ?
C20 C21 Cl22 106.0(3) . . ?
Cl23 C21 H21 108.9 . . ?
Cl23 C21 Cl22 112.1(3) . . ?
Cl22 C21 H21 108.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11 120.4 . . ?
N03 C02 C01 128(5) . . ?
C02 C01 H01A 109.5 . . ?
C02 C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01A C01 H01B 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.161
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hs29
_database_code_depnum_ccdc_archive 'CCDC 2003126'
loop_
_audit_author_name
_audit_author_address
'guy clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_hs29                
;
PROBLEM: Check Calcd Resid. Dens.  0.67A   From Pt1  3.30 eA-3
RESPONSE: The crystals were poorly diffracting and the data was recorded with Cu radiation. 
This and the asymmetric shape of the crystal made it difficult to find a suitable absorption model
;
# end Validation Reply Form
_audit_creation_date             2018-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cl2 N8 O4 Pt'
_chemical_formula_sum            'C22 H22 Cl2 N8 O4 Pt'
_chemical_formula_weight         728.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N8 Cl2 O2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5857(2)
_cell_length_b                   9.73231(19)
_cell_length_c                   15.2124(2)
_cell_angle_alpha                98.1190(14)
_cell_angle_beta                 103.9082(15)
_cell_angle_gamma                104.4649(18)
_cell_volume                     1302.96(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27307
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.3460
_cell_measurement_theta_min      4.7580
_shelx_estimated_absorpt_T_max   0.638
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    12.352
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 -6 0.0587
2 -6 4 0.1019
3 -5 -5 0.1375
-3 3 8 0.1257
-6 0 0 0.0354
-6 4 2 0.0965
0 6 -6 0.0507
6 -3 -3 0.0993
5 1 0 0.0363
-5 0 -4 0.0651
6 -2 1 0.0441
-3 -3 -3 0.0969
-3 -4 6 0.1159
6 0 0 0.0232
0 -4 8 0.1334

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9929 4.9869 -5.9923 0.1506 0.3018 0.8785
1.9873 -5.9859 3.9889 -0.0492 -0.0649 -0.9975
2.9789 -4.9936 -5.0111 0.1783 0.7519 -0.6574
-2.9808 2.9988 8.0093 -0.3042 -0.9177 0.3040
-5.9972 -0.0088 0.0237 -0.9853 0.2556 0.2083
-5.9838 3.9879 2.0239 -0.7337 -0.2411 0.7037
0.0094 5.9871 -5.9959 0.3777 0.1868 0.9809
5.9854 -2.9900 -3.0232 0.7967 0.2722 -0.5402
5.0004 1.0061 -0.0195 0.8840 -0.2854 -0.0365
-5.0024 -0.0109 -3.9786 -0.8209 0.6272 0.2792
5.9929 -1.9878 0.9754 0.8594 -0.2144 -0.5088
-3.0104 -3.0032 -2.9877 -0.6813 0.6557 -0.2278
-3.0025 -3.9941 6.0083 -0.7445 -0.2038 -0.6026
5.9972 0.0088 -0.0237 0.9853 -0.2556 -0.2083
-0.0015 -3.9879 7.9956 -0.2520 -0.5387 -0.7596

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.395
_diffrn_reflns_theta_min         4.804
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      List
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1641981000
_diffrn_orient_matrix_UB_12      0.0625388000
_diffrn_orient_matrix_UB_13      -0.0002910000
_diffrn_orient_matrix_UB_21      -0.0429277000
_diffrn_orient_matrix_UB_22      -0.0723537000
_diffrn_orient_matrix_UB_23      -0.1034649000
_diffrn_orient_matrix_UB_31      -0.0350329000
_diffrn_orient_matrix_UB_32      0.1373407000
_diffrn_orient_matrix_UB_33      -0.0265048000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5264
_reflns_number_total             5513
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.495
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.137
_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)+(0.0419P)²+2.2796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N30 \\sim N31 \\sim N32: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008
3.a Ternary CH refined with riding coordinates:
 C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C20(H20), C22(H22), C16(H16), C17(H17), C19(H19), C18(H18),
 C25(H25), C5(H5), C23(H23), C1(H1), C3(H3), C24(H24), C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.52522(2) 0.74179(2) 0.75096(2) 0.01700(7) Uani 1 1 d . . . . .
Cl4B Cl 0.48465(17) 0.34992(14) 0.92219(9) 0.0452(3) Uani 1 1 d . . . . .
Cl4A Cl 0.80518(17) 0.48721(15) 0.95269(9) 0.0508(3) Uani 1 1 d . . . . .
O11 O 0.4826(3) 0.8821(3) 0.67235(19) 0.0217(6) Uani 1 1 d . . . . .
O13 O 0.5903(4) 0.4292(3) 0.7171(2) 0.0277(6) Uani 1 1 d . . . . .
O12 O 0.5683(3) 0.5967(3) 0.82808(19) 0.0224(6) Uani 1 1 d . . . . .
N21 N 0.6557(4) 0.8968(4) 0.8650(2) 0.0201(6) Uani 1 1 d . . . . .
N31 N 0.8095(4) 0.7164(4) 0.7484(3) 0.0252(7) Uani 1 1 d . U . . .
O10 O 0.4513(4) 1.0508(4) 0.7772(2) 0.0318(7) Uani 1 1 d . . . . .
N30 N 0.7077(4) 0.7528(4) 0.7010(2) 0.0209(6) Uani 1 1 d . U . . .
N15 N 0.3877(4) 0.5898(4) 0.6368(2) 0.0191(6) Uani 1 1 d . . . . .
N27 N 0.3411(4) 0.7314(4) 0.8000(2) 0.0238(7) Uani 1 1 d . . . . .
N28 N 0.2383(4) 0.7556(4) 0.7458(3) 0.0272(8) Uani 1 1 d . . . . .
N32 N 0.9074(4) 0.6841(5) 0.7889(3) 0.0398(10) Uani 1 1 d . U . . .
C26 C 0.7669(5) 1.0077(5) 0.8591(3) 0.0264(9) Uani 1 1 d . . . . .
H26 H 0.788848 1.010622 0.801575 0.032 Uiso 1 1 calc R . . . .
N29 N 0.1378(5) 0.7758(6) 0.6972(3) 0.0416(10) Uani 1 1 d . . . . .
C13 C 0.5935(4) 0.4777(4) 0.7956(3) 0.0207(8) Uani 1 1 d . . . . .
C20 C 0.4009(5) 0.6044(4) 0.5525(3) 0.0221(8) Uani 1 1 d . . . . .
H20 H 0.481368 0.679951 0.547400 0.027 Uiso 1 1 calc R . . . .
C22 C 0.6249(5) 0.8904(5) 0.9460(3) 0.0262(9) Uani 1 1 d . . . . .
H22 H 0.547430 0.810307 0.949385 0.031 Uiso 1 1 calc R . . . .
C16 C 0.2777(5) 0.4806(5) 0.6453(3) 0.0256(8) Uani 1 1 d . . . . .
H16 H 0.271545 0.469177 0.705416 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1730(5) 0.3843(5) 0.5681(3) 0.0318(10) Uani 1 1 d . . . . .
H17 H 0.095695 0.307500 0.575048 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4447(5) 0.9994(4) 0.6986(3) 0.0231(8) Uani 1 1 d . . . . .
C19 C 0.2997(5) 0.5117(5) 0.4729(3) 0.0272(9) Uani 1 1 d . . . . .
H19 H 0.310062 0.523312 0.413574 0.033 Uiso 1 1 calc R . . . .
C9 C 0.3919(5) 1.0640(5) 0.6161(3) 0.0287(9) Uani 1 1 d . . . . .
H9A H 0.480366 1.112359 0.597198 0.034 Uiso 1 1 calc R . . . .
H9B H 0.345884 1.139224 0.635434 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6320(5) 0.3905(5) 0.8699(3) 0.0278(9) Uani 1 1 d . . . . .
H14 H 0.641638 0.296950 0.839021 0.033 Uiso 1 1 calc R . . . .
C18 C 0.1824(5) 0.4012(5) 0.4809(3) 0.0315(10) Uani 1 1 d . . . . .
H18 H 0.109665 0.338173 0.427046 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8501(5) 1.1178(5) 0.9360(3) 0.0347(10) Uani 1 1 d . . . . .
H25 H 0.928611 1.195760 0.931404 0.042 Uiso 1 1 calc R . . . .
C5 C -0.0040(6) 0.9321(6) 0.3218(3) 0.0343(10) Uani 1 1 d . . . . .
H5 H -0.023236 1.019115 0.345276 0.041 Uiso 1 1 calc R . . . .
C6 C 0.1300(5) 0.9071(5) 0.3641(3) 0.0275(9) Uani 1 1 d . . . . .
C23 C 0.7036(6) 0.9978(5) 1.0248(3) 0.0336(10) Uani 1 1 d . . . . .
H23 H 0.679894 0.992567 1.081569 0.040 Uiso 1 1 calc R . . . .
C8 C 0.2787(5) 0.9535(5) 0.5328(3) 0.0306(9) Uani 1 1 d . . . . .
H8A H 0.318554 0.871022 0.518884 0.037 Uiso 1 1 calc R . . . .
H8B H 0.184230 0.915440 0.548844 0.037 Uiso 1 1 calc R . . . .
C1 C 0.1565(5) 0.7798(6) 0.3270(3) 0.0328(10) Uani 1 1 d . . . . .
H1 H 0.248795 0.761672 0.353472 0.039 Uiso 1 1 calc R . . . .
C3 C -0.0833(6) 0.7058(6) 0.2111(3) 0.0379(11) Uani 1 1 d . . . . .
H3 H -0.155639 0.637192 0.159409 0.045 Uiso 1 1 calc R . . . .
C24 C 0.8176(6) 1.1131(6) 1.0193(3) 0.0375(11) Uani 1 1 d . . . . .
H24 H 0.872932 1.188324 1.072371 0.045 Uiso 1 1 calc R . . . .
C4 C -0.1109(6) 0.8330(6) 0.2461(3) 0.0389(11) Uani 1 1 d . . . . .
H4 H -0.202141 0.852090 0.218427 0.047 Uiso 1 1 calc R . . . .
C2 C 0.0505(6) 0.6795(6) 0.2521(3) 0.0363(11) Uani 1 1 d . . . . .
H2 H 0.069449 0.592369 0.228645 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2435(5) 1.0153(5) 0.4468(3) 0.0307(9) Uani 1 1 d . . . . .
H7A H 0.204954 1.098577 0.461129 0.037 Uiso 1 1 calc R . . . .
H7B H 0.337899 1.052381 0.430529 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O11 1.992(3) . ?
Pt1 O12 2.016(3) . ?
Pt1 N21 2.031(3) . ?
Pt1 N30 2.054(3) . ?
Pt1 N15 2.035(3) . ?
Pt1 N27 2.061(3) . ?
Cl4B C14 1.770(5) . ?
Cl4A C14 1.763(5) . ?
O11 C10 1.320(5) . ?
O13 C13 1.211(5) . ?
O12 C13 1.296(5) . ?
N21 C26 1.344(5) . ?
N21 C22 1.341(5) . ?
N31 N30 1.227(5) . ?
N31 N32 1.132(6) . ?
O10 C10 1.210(5) . ?
N15 C20 1.342(5) . ?
N15 C16 1.343(5) . ?
N27 N28 1.220(6) . ?
N28 N29 1.143(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(6) . ?
C13 C14 1.536(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C10 C9 1.517(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.519(6) . ?
C14 H14 1.0000 . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.379(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C5 C4 1.390(7) . ?
C6 C1 1.395(7) . ?
C6 C7 1.507(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.516(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(8) . ?
C3 C2 1.386(8) . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
O11 Pt1 O12 178.76(10) . . ?
O11 Pt1 N21 94.93(13) . . ?
O11 Pt1 N30 85.12(13) . . ?
O11 Pt1 N15 83.92(13) . . ?
O11 Pt1 N27 94.36(13) . . ?
O12 Pt1 N21 86.10(13) . . ?
O12 Pt1 N30 94.20(13) . . ?
O12 Pt1 N15 95.07(13) . . ?
O12 Pt1 N27 86.32(14) . . ?
N21 Pt1 N30 90.35(14) . . ?
N21 Pt1 N15 177.79(13) . . ?
N21 Pt1 N27 89.90(14) . . ?
N30 Pt1 N27 179.44(14) . . ?
N15 Pt1 N30 91.44(13) . . ?
N15 Pt1 N27 88.31(14) . . ?
C10 O11 Pt1 125.4(3) . . ?
C13 O12 Pt1 123.3(3) . . ?
C26 N21 Pt1 121.0(3) . . ?
C22 N21 Pt1 118.8(3) . . ?
C22 N21 C26 120.2(3) . . ?
N32 N31 N30 176.4(4) . . ?
N31 N30 Pt1 115.2(3) . . ?
C20 N15 Pt1 119.8(3) . . ?
C20 N15 C16 120.1(3) . . ?
C16 N15 Pt1 119.9(3) . . ?
N28 N27 Pt1 112.7(3) . . ?
N29 N28 N27 177.0(5) . . ?
N21 C26 H26 119.6 . . ?
N21 C26 C25 120.7(4) . . ?
C25 C26 H26 119.6 . . ?
O13 C13 O12 128.9(4) . . ?
O13 C13 C14 118.1(4) . . ?
O12 C13 C14 113.0(3) . . ?
N15 C20 H20 119.4 . . ?
N15 C20 C19 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
N21 C22 H22 119.3 . . ?
N21 C22 C23 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
N15 C16 H16 119.4 . . ?
N15 C16 C17 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
O11 C10 C9 110.7(4) . . ?
O10 C10 O11 125.6(4) . . ?
O10 C10 C9 123.7(4) . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C10 C9 C8 114.0(4) . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
Cl4B C14 H14 108.4 . . ?
Cl4A C14 Cl4B 111.5(2) . . ?
Cl4A C14 H14 108.4 . . ?
C13 C14 Cl4B 109.8(3) . . ?
C13 C14 Cl4A 110.3(3) . . ?
C13 C14 H14 108.4 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C7 120.8(4) . . ?
C1 C6 C7 121.3(4) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C7 C8 C9 113.4(4) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C6 C1 H1 119.5 . . ?
C2 C1 C6 121.0(5) . . ?
C2 C1 H1 119.5 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C6 C7 C8 113.8(4) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 10.197
_oxdiff_exptl_absorpt_empirical_full_min 0.707
