# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_180305_s2_sjt
_database_code_depnum_ccdc_archive 'CCDC 1849394'
loop_
_audit_author_name
_audit_author_address
A
;Si Chuan University
China
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2019-02-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H38 N4 O2 Pt2, 0.5(C2 H12 O4)'
_chemical_formula_sum            'C61 H44 N4 O4 Pt2'
_chemical_formula_weight         1287.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3pt1
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      tetragonal
_space_group_IT_number           91
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'

_cell_length_a                   11.3862(3)
_cell_length_b                   11.3862(3)
_cell_length_c                   41.1226(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5331.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3650
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    5.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            11801
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00    1.00   0.2000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2804  -57.0000 -120.0000 430

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   72.00   0.2000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9992 -128.0000  132.0000 160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0115755000
_diffrn_orient_matrix_UB_12      -0.0611703000
_diffrn_orient_matrix_UB_13      0.0003862000
_diffrn_orient_matrix_UB_21      -0.0605886000
_diffrn_orient_matrix_UB_22      0.0113249000
_diffrn_orient_matrix_UB_23      -0.0024724000
_diffrn_orient_matrix_UB_31      0.0085664000
_diffrn_orient_matrix_UB_32      -0.0030143000
_diffrn_orient_matrix_UB_33      -0.0170731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                4830
_reflns_number_total             5222
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.060
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 1700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+7.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A
 0.85 with sigma of 0.01
 O2-H2B
 0.85 with sigma of 0.01
 H2A-H2B
 1.35 with sigma of 0.01
3. Others
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5) O3(0.5) H3A(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5)
4.a Riding coordinates:
 O2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_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 0.02736(4) 0.63198(4) 0.69675(2) 0.03620(16) Uani 1 1 d . . . . .
O1 O 0.2016(7) 0.6395(8) 0.71370(19) 0.038(2) Uani 1 1 d . . . . .
N1 N -0.0423(10) 0.6547(9) 0.7406(2) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.1034(9) 0.6215(10) 0.6520(2) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.0209(14) 0.6780(13) 0.7676(3) 0.052(3) Uani 1 1 d . . . . .
H1 H 0.1024 0.6772 0.7662 0.062 Uiso 1 1 calc R . . . .
C2 C -0.0298(17) 0.7026(14) 0.7966(3) 0.061(4) Uani 1 1 d . . . . .
H2 H 0.0159 0.7176 0.8149 0.073 Uiso 1 1 calc R . . . .
C3 C -0.1515(18) 0.7047(15) 0.7984(4) 0.073(5) Uani 1 1 d . . . . .
H3 H -0.1887 0.7232 0.8179 0.088 Uiso 1 1 calc R . . . .
C4 C -0.2144(16) 0.6802(16) 0.7720(5) 0.068(5) Uani 1 1 d . . . . .
H4 H -0.2960 0.6818 0.7733 0.082 Uiso 1 1 calc R . . . .
C5 C -0.1621(13) 0.6524(13) 0.7427(4) 0.051(4) Uani 1 1 d . . . . .
C6 C -0.2178(12) 0.6142(14) 0.7119(4) 0.054(4) Uani 1 1 d . . . . .
C7 C -0.1402(12) 0.6031(12) 0.6858(3) 0.046(3) Uani 1 1 d . . . . .
C8 C -0.1853(12) 0.5572(13) 0.6574(4) 0.052(4) Uani 1 1 d . . . . .
H8 H -0.1366 0.5467 0.6394 0.063 Uiso 1 1 calc R . . . .
C9 C -0.3022(13) 0.5267(16) 0.6554(4) 0.059(4) Uani 1 1 d . . . . .
H9 H -0.3311 0.4980 0.6358 0.071 Uiso 1 1 calc R . . . .
C10 C -0.3778(15) 0.5373(17) 0.6813(4) 0.071(5) Uani 1 1 d . . . . .
H10 H -0.4557 0.5134 0.6798 0.085 Uiso 1 1 calc R . . . .
C11 C -0.3349(15) 0.5835(17) 0.7090(5) 0.075(6) Uani 1 1 d . . . . .
H11 H -0.3850 0.5950 0.7266 0.090 Uiso 1 1 calc R . . . .
C12 C 0.0685(12) 0.6945(12) 0.6265(3) 0.042(3) Uani 1 1 d . . . . .
C13 C -0.0167(14) 0.7762(14) 0.6304(4) 0.056(4) Uani 1 1 d . . . . .
H13 H -0.0544 0.7822 0.6504 0.067 Uiso 1 1 calc R . . . .
C14 C -0.0496(16) 0.8523(16) 0.6051(4) 0.068(5) Uani 1 1 d . . . . .
H14 H -0.1049 0.9112 0.6085 0.082 Uiso 1 1 calc R . . . .
C15 C 0.0034(17) 0.8370(19) 0.5743(4) 0.079(6) Uani 1 1 d . . . . .
H15 H -0.0229 0.8812 0.5568 0.095 Uiso 1 1 calc R . . . .
C16 C 0.0881(17) 0.7623(17) 0.5701(4) 0.071(5) Uani 1 1 d . . . . .
H16 H 0.1262 0.7583 0.5502 0.085 Uiso 1 1 calc R . . . .
C17 C 0.1224(13) 0.6882(15) 0.5953(3) 0.052(4) Uani 1 1 d . . . . .
C18 C 0.2164(15) 0.6061(18) 0.5919(3) 0.069(5) Uani 1 1 d . . . . .
H18 H 0.2543 0.5967 0.5721 0.083 Uiso 1 1 calc R . . . .
C19 C 0.2495(14) 0.5420(16) 0.6181(3) 0.059(4) Uani 1 1 d . . . . .
H19 H 0.3117 0.4897 0.6159 0.071 Uiso 1 1 calc R . . . .
C20 C 0.1936(11) 0.5516(13) 0.6485(3) 0.042(3) Uani 1 1 d . . . . .
C21 C 0.2425(10) 0.4803(13) 0.6762(2) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.2487(9) 0.5339(12) 0.7088(2) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.3078(10) 0.4738(11) 0.7327(3) 0.032(2) Uani 1 1 d . . . . .
C24 C 0.3569(11) 0.3653(12) 0.7266(3) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.4190(11) 0.2993(13) 0.7513(3) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.4270 0.3313 0.7720 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4655(14) 0.1925(14) 0.7450(4) 0.059(4) Uani 1 1 d . . . . .
H26 H 0.5045 0.1522 0.7615 0.071 Uiso 1 1 calc R . . . .
C27 C 0.4557(17) 0.1406(15) 0.7135(4) 0.073(5) Uani 1 1 d . . . . .
H27 H 0.4909 0.0685 0.7093 0.088 Uiso 1 1 calc R . . . .
C28 C 0.3948(16) 0.1972(14) 0.6898(4) 0.065(5) Uani 1 1 d . . . . .
H28 H 0.3843 0.1614 0.6697 0.078 Uiso 1 1 calc R . . . .
C29 C 0.3466(11) 0.3118(11) 0.6956(3) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.2879(11) 0.3735(14) 0.6708(3) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.2804 0.3395 0.6504 0.054 Uiso 1 1 calc R . . . .
O2 O -0.009(2) 0.3366(19) 0.6061(4) 0.077(8) Uani 0.5 1 d D . P . .
H2A H -0.0688 0.2914 0.6070 0.115 Uiso 0.5 1 d DR . P . .
H2B H 0.0323 0.3120 0.5906 0.115 Uiso 0.5 1 d DR . P . .
O3 O -0.291(3) 0.898(3) 0.6771(10) 0.117(12) Uani 0.5 1 d . . P . .
H3A H -0.3174 0.8353 0.6839 0.175 Uiso 0.5 1 calc GR . P . .
C31 C -0.214(3) 0.952(2) 0.7026(9) 0.073(12) Uani 0.5 1 d . . P . .
H31A H -0.1820 1.0248 0.6945 0.110 Uiso 0.5 1 calc GR . P . .
H31B H -0.1507 0.8996 0.7078 0.110 Uiso 0.5 1 calc GR . P . .
H31C H -0.2590 0.9677 0.7218 0.110 Uiso 0.5 1 calc GR . P . .


_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 2.104(8) . ?
Pt1 N1 1.987(10) . ?
Pt1 N2 2.036(9) . ?
Pt1 C7 1.987(14) . ?
O1 C22 1.333(15) . ?
N1 C1 1.349(17) . ?
N1 C5 1.367(18) . ?
N2 C12 1.398(16) . ?
N2 C20 1.308(17) . ?
C1 C2 1.356(18) . ?
C2 C3 1.39(2) . ?
C3 C4 1.33(3) . ?
C4 C5 1.38(2) . ?
C5 C6 1.48(2) . ?
C6 C7 1.395(19) . ?
C6 C11 1.38(2) . ?
C7 C8 1.381(19) . ?
C8 C9 1.38(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.35(3) . ?
C12 C13 1.35(2) . ?
C12 C17 1.423(17) . ?
C13 C14 1.41(2) . ?
C14 C15 1.41(3) . ?
C15 C16 1.30(3) . ?
C16 C17 1.39(2) . ?
C17 C18 1.43(2) . ?
C18 C19 1.353(19) . ?
C19 C20 1.405(16) . ?
C20 C21 1.506(18) . ?
C21 C22 1.474(14) . ?
C21 C30 1.339(19) . ?
C22 C23 1.373(16) . ?
C23 C23 1.55(2) 6_566 ?
C23 C24 1.379(18) . ?
C24 C25 1.448(17) . ?
C24 C29 1.416(16) . ?
C25 C26 1.351(19) . ?
C26 C27 1.43(2) . ?
C27 C28 1.36(2) . ?
C28 C29 1.436(19) . ?
C29 C30 1.407(17) . ?
O3 C31 1.51(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 O1 94.0(4) . . ?
N1 Pt1 N2 175.6(5) . . ?
N1 Pt1 C7 81.0(5) . . ?
N2 Pt1 O1 84.3(4) . . ?
C7 Pt1 O1 170.6(4) . . ?
C7 Pt1 N2 101.2(5) . . ?
C22 O1 Pt1 107.0(7) . . ?
C1 N1 Pt1 124.0(9) . . ?
C1 N1 C5 119.0(12) . . ?
C5 N1 Pt1 116.9(10) . . ?
C12 N2 Pt1 121.6(9) . . ?
C20 N2 Pt1 118.1(8) . . ?
C20 N2 C12 120.0(10) . . ?
N1 C1 C2 122.6(15) . . ?
C1 C2 C3 118.3(16) . . ?
C4 C3 C2 119.4(14) . . ?
C3 C4 C5 121.9(16) . . ?
N1 C5 C4 118.7(16) . . ?
N1 C5 C6 112.3(12) . . ?
C4 C5 C6 129.0(15) . . ?
C7 C6 C5 114.3(12) . . ?
C11 C6 C5 124.0(15) . . ?
C11 C6 C7 121.5(17) . . ?
C6 C7 Pt1 114.8(10) . . ?
C8 C7 Pt1 127.7(11) . . ?
C8 C7 C6 116.7(14) . . ?
C9 C8 C7 120.3(15) . . ?
C10 C9 C8 122.5(16) . . ?
C11 C10 C9 117.6(16) . . ?
C10 C11 C6 121.3(18) . . ?
N2 C12 C17 121.7(13) . . ?
C13 C12 N2 121.5(12) . . ?
C13 C12 C17 116.8(13) . . ?
C12 C13 C14 121.8(15) . . ?
C13 C14 C15 118.2(17) . . ?
C16 C15 C14 121.2(16) . . ?
C15 C16 C17 120.5(17) . . ?
C12 C17 C18 116.3(12) . . ?
C16 C17 C12 121.2(16) . . ?
C16 C17 C18 122.4(14) . . ?
C19 C18 C17 119.0(13) . . ?
C18 C19 C20 122.5(15) . . ?
N2 C20 C19 120.2(12) . . ?
N2 C20 C21 122.2(10) . . ?
C19 C20 C21 117.6(11) . . ?
C22 C21 C20 118.8(12) . . ?
C30 C21 C20 120.5(10) . . ?
C30 C21 C22 120.5(11) . . ?
O1 C22 C21 119.6(10) . . ?
O1 C22 C23 122.5(10) . . ?
C23 C22 C21 117.9(12) . . ?
C22 C23 C23 117.9(12) . 6_566 ?
C22 C23 C24 121.0(11) . . ?
C24 C23 C23 120.9(12) . 6_566 ?
C23 C24 C25 122.3(11) . . ?
C23 C24 C29 121.1(11) . . ?
C29 C24 C25 116.6(12) . . ?
C26 C25 C24 121.7(13) . . ?
C25 C26 C27 121.0(14) . . ?
C28 C27 C26 119.6(15) . . ?
C27 C28 C29 120.4(14) . . ?
C24 C29 C28 120.6(12) . . ?
C30 C29 C24 118.4(12) . . ?
C30 C29 C28 121.0(12) . . ?
C21 C30 C29 121.2(11) . . ?

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
_geom_torsion_publ_flag
Pt1 O1 C22 C21 52.4(11) . . . . ?
Pt1 O1 C22 C23 -130.2(10) . . . . ?
Pt1 N1 C1 C2 174.5(11) . . . . ?
Pt1 N1 C5 C4 -173.2(12) . . . . ?
Pt1 N1 C5 C6 9.1(16) . . . . ?
Pt1 N2 C12 C13 0.7(18) . . . . ?
Pt1 N2 C12 C17 179.3(10) . . . . ?
Pt1 N2 C20 C19 -179.6(12) . . . . ?
Pt1 N2 C20 C21 -0.4(18) . . . . ?
Pt1 C7 C8 C9 170.5(12) . . . . ?
O1 C22 C23 C23 6.3(16) . . . 6_566 ?
O1 C22 C23 C24 -179.1(11) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
N1 C5 C6 C7 -8.0(19) . . . . ?
N1 C5 C6 C11 167.6(15) . . . . ?
N2 C12 C13 C14 178.0(14) . . . . ?
N2 C12 C17 C16 -179.1(14) . . . . ?
N2 C12 C17 C18 -2(2) . . . . ?
N2 C20 C21 C22 -39.2(18) . . . . ?
N2 C20 C21 C30 145.9(14) . . . . ?
C1 N1 C5 C4 3(2) . . . . ?
C1 N1 C5 C6 -174.3(13) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 N1 -2(3) . . . . ?
C3 C4 C5 C6 174.8(16) . . . . ?
C4 C5 C6 C7 174.6(16) . . . . ?
C4 C5 C6 C11 -10(3) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
C5 C6 C7 Pt1 3.4(17) . . . . ?
C5 C6 C7 C8 174.1(13) . . . . ?
C5 C6 C11 C10 -172.7(16) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C6 C11 C10 3(3) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C9 C10 C11 C6 -3(3) . . . . ?
C11 C6 C7 Pt1 -172.3(12) . . . . ?
C11 C6 C7 C8 -2(2) . . . . ?
C12 N2 C20 C19 -5(2) . . . . ?
C12 N2 C20 C21 173.7(12) . . . . ?
C12 C13 C14 C15 4(3) . . . . ?
C12 C17 C18 C19 -1(2) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
C13 C12 C17 C18 176.7(14) . . . . ?
C13 C14 C15 C16 -6(3) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C15 C16 C17 C12 -2(3) . . . . ?
C15 C16 C17 C18 -178.9(18) . . . . ?
C16 C17 C18 C19 175.9(17) . . . . ?
C17 C12 C13 C14 -1(2) . . . . ?
C17 C18 C19 C20 1(3) . . . . ?
C18 C19 C20 N2 2(3) . . . . ?
C18 C19 C20 C21 -176.9(15) . . . . ?
C19 C20 C21 C22 139.9(13) . . . . ?
C19 C20 C21 C30 -35(2) . . . . ?
C20 N2 C12 C13 -173.2(14) . . . . ?
C20 N2 C12 C17 5(2) . . . . ?
C20 C21 C22 O1 6.1(16) . . . . ?
C20 C21 C22 C23 -171.4(11) . . . . ?
C20 C21 C30 C29 172.2(12) . . . . ?
C21 C22 C23 C23 -176.3(9) . . . 6_566 ?
C21 C22 C23 C24 -1.7(17) . . . . ?
C22 C21 C30 C29 -3(2) . . . . ?
C22 C23 C24 C25 -179.6(11) . . . . ?
C22 C23 C24 C29 -0.9(18) . . . . ?
C23 C23 C24 C25 -5.1(16) 6_566 . . . ?
C23 C23 C24 C29 173.5(10) 6_566 . . . ?
C23 C24 C25 C26 179.2(13) . . . . ?
C23 C24 C29 C28 -178.0(13) . . . . ?
C23 C24 C29 C30 1.9(18) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C24 C29 C30 C21 0(2) . . . . ?
C25 C24 C29 C28 0.7(19) . . . . ?
C25 C24 C29 C30 -179.4(12) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
C26 C27 C28 C29 4(3) . . . . ?
C27 C28 C29 C24 -3(2) . . . . ?
C27 C28 C29 C30 177.1(16) . . . . ?
C28 C29 C30 C21 179.8(14) . . . . ?
C29 C24 C25 C26 0.5(19) . . . . ?
C30 C21 C22 O1 -179.0(12) . . . . ?
C30 C21 C22 C23 3.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180521_s1_sjt
_database_code_depnum_ccdc_archive 'CCDC 1849397'
loop_
_audit_author_name
_audit_author_address
C
;Si Chuan University
China
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2019-02-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H38 N4 O2 Pt2, 2(C7 H8)'
_chemical_formula_sum            'C74 H54 N4 O2 Pt2'
_chemical_formula_weight         1421.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3pt1
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.5883(8)
_cell_length_b                   11.8497(3)
_cell_length_c                   26.2885(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.291(4)
_cell_angle_gamma                90
_cell_volume                     5611.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0460
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granular
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00    4.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -38.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00   54.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669    0.0000  120.0000 138

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00    8.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000   30.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0115867000
_diffrn_orient_matrix_UB_12      0.0520739000
_diffrn_orient_matrix_UB_13      -0.0086849000
_diffrn_orient_matrix_UB_21      0.0260171000
_diffrn_orient_matrix_UB_22      0.0068291000
_diffrn_orient_matrix_UB_23      0.0245500000
_diffrn_orient_matrix_UB_31      0.0272041000
_diffrn_orient_matrix_UB_32      -0.0287554000
_diffrn_orient_matrix_UB_33      -0.0098196000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4247
_reflns_number_total             5737
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.068
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
3.b Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.50714(2) 0.19096(2) 0.35214(2) 0.03331(9) Uani 1 1 d . . . . .
O1 O 0.5289(2) 0.0241(3) 0.33418(15) 0.0379(9) Uani 1 1 d . . . . .
N1 N 0.4470(3) 0.1155(4) 0.39757(18) 0.0362(11) Uani 1 1 d . . . . .
N2 N 0.5698(2) 0.2592(4) 0.30865(17) 0.0327(10) Uani 1 1 d . . . . .
C1 C 0.4571(3) 0.1396(5) 0.4507(2) 0.0401(14) Uani 1 1 d . . . . .
C2 C 0.5098(4) 0.2188(5) 0.4744(2) 0.0478(16) Uani 1 1 d . . . . .
H2 H 0.5368 0.2566 0.4543 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5227(4) 0.2422(6) 0.5267(3) 0.0615(19) Uani 1 1 d . . . . .
H3 H 0.5559 0.2990 0.5414 0.074 Uiso 1 1 calc R . . . .
C4 C 0.4865(5) 0.1819(6) 0.5577(3) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.4984 0.1936 0.5937 0.086 Uiso 1 1 calc R . . . .
C5 C 0.4328(4) 0.1043(6) 0.5356(3) 0.0588(19) Uani 1 1 d . . . . .
H5 H 0.4072 0.0665 0.5566 0.071 Uiso 1 1 calc R . . . .
C6 C 0.4166(3) 0.0818(5) 0.4818(2) 0.0432(15) Uani 1 1 d . . . . .
C7 C 0.3631(4) 0.0038(5) 0.4566(3) 0.0534(18) Uani 1 1 d . . . . .
H7 H 0.3331 -0.0317 0.4752 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3550(3) -0.0202(5) 0.4048(2) 0.0473(16) Uani 1 1 d . . . . .
H8 H 0.3192 -0.0720 0.3882 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3998(3) 0.0323(5) 0.3762(2) 0.0401(15) Uani 1 1 d . . . . .
C10 C 0.3984(3) -0.0110(4) 0.3230(2) 0.0334(13) Uani 1 1 d . . . . .
C11 C 0.4662(3) -0.0203(4) 0.3060(2) 0.0328(13) Uani 1 1 d . . . . .
C12 C 0.4655(3) -0.0806(4) 0.2599(2) 0.0330(13) Uani 1 1 d . . . . .
C13 C 0.3988(3) -0.1283(4) 0.2295(2) 0.0371(14) Uani 1 1 d . . . . .
C14 C 0.3944(4) -0.1923(4) 0.1833(2) 0.0404(14) Uani 1 1 d . . . . .
H14 H 0.4377 -0.2069 0.1726 0.048 Uiso 1 1 calc R . . . .
C15 C 0.3286(4) -0.2330(5) 0.1539(3) 0.0525(17) Uani 1 1 d . . . . .
H15 H 0.3280 -0.2771 0.1245 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2612(4) -0.2091(5) 0.1676(3) 0.0531(17) Uani 1 1 d . . . . .
H16 H 0.2163 -0.2344 0.1465 0.064 Uiso 1 1 calc R . . . .
C17 C 0.2623(3) -0.1490(5) 0.2116(3) 0.0459(16) Uani 1 1 d . . . . .
H17 H 0.2180 -0.1340 0.2208 0.055 Uiso 1 1 calc R . . . .
C18 C 0.3305(3) -0.1085(4) 0.2441(2) 0.0372(14) Uani 1 1 d . . . . .
C19 C 0.3334(3) -0.0520(4) 0.2918(2) 0.0382(14) Uani 1 1 d . . . . .
H19 H 0.2897 -0.0421 0.3024 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6109(3) 0.1981(5) 0.2827(2) 0.0385(14) Uani 1 1 d . . . . .
H20 H 0.6094 0.1198 0.2841 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6550(3) 0.2495(6) 0.2542(2) 0.0474(16) Uani 1 1 d . . . . .
H21 H 0.6813 0.2062 0.2353 0.057 Uiso 1 1 calc R . . . .
C22 C 0.6597(3) 0.3645(6) 0.2539(3) 0.0518(17) Uani 1 1 d . . . . .
H22 H 0.6909 0.3999 0.2362 0.062 Uiso 1 1 calc R . . . .
C23 C 0.6185(3) 0.4273(5) 0.2797(2) 0.0463(15) Uani 1 1 d . . . . .
H23 H 0.6215 0.5056 0.2796 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5720(3) 0.3744(5) 0.3061(2) 0.0371(14) Uani 1 1 d . . . . .
C25 C 0.5198(3) 0.4279(5) 0.3332(2) 0.0394(14) Uani 1 1 d . . . . .
C26 C 0.4826(3) 0.3523(5) 0.3586(2) 0.0351(13) Uani 1 1 d . . . . .
C27 C 0.4280(3) 0.3989(5) 0.3812(3) 0.0501(17) Uani 1 1 d . . . . .
H27 H 0.4035 0.3526 0.4000 0.060 Uiso 1 1 calc R . . . .
C28 C 0.4103(4) 0.5120(6) 0.3760(3) 0.0586(19) Uani 1 1 d . . . . .
H28 H 0.3737 0.5407 0.3909 0.070 Uiso 1 1 calc R . . . .
C29 C 0.4468(4) 0.5841(5) 0.3484(3) 0.0574(18) Uani 1 1 d . . . . .
H29 H 0.4339 0.6600 0.3446 0.069 Uiso 1 1 calc R . . . .
C30 C 0.5015(3) 0.5421(5) 0.3272(3) 0.0475(16) Uani 1 1 d . . . . .
H30 H 0.5263 0.5893 0.3090 0.057 Uiso 1 1 calc R . . . .
C31 C 0.7705(4) 0.0888(8) 0.4490(3) 0.112(4) Uani 1 1 d . . . . .
C32 C 0.8226(4) 0.1285(5) 0.4927(4) 0.097(3) Uani 1 1 d G . . . .
H32 H 0.8342 0.2049 0.4957 0.116 Uiso 1 1 calc R . . . .
C33 C 0.8573(3) 0.0540(9) 0.5320(2) 0.119(4) Uani 1 1 d G . . . .
H33 H 0.8921 0.0806 0.5613 0.143 Uiso 1 1 calc R . . . .
C34 C 0.8399(4) -0.0602(8) 0.5275(3) 0.128(4) Uani 1 1 d G . . . .
H34 H 0.8631 -0.1101 0.5538 0.154 Uiso 1 1 calc R . . . .
C35 C 0.7878(5) -0.1000(5) 0.4838(4) 0.140(5) Uani 1 1 d G U . . .
H35 H 0.7762 -0.1764 0.4808 0.168 Uiso 1 1 calc R . . . .
C36 C 0.7531(3) -0.0255(9) 0.4445(3) 0.108(3) Uani 1 1 d G U . . .
H36 H 0.7183 -0.0521 0.4152 0.130 Uiso 1 1 calc R . . . .
C37 C 0.7335(7) 0.1648(12) 0.4074(5) 0.192(6) Uani 1 1 d . U . . .
H37A H 0.7217 0.2340 0.4225 0.288 Uiso 1 1 calc GR . . . .
H37B H 0.6887 0.1303 0.3874 0.288 Uiso 1 1 calc GR . . . .
H37C H 0.7658 0.1804 0.3848 0.288 Uiso 1 1 calc GR . . . .


_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 2.096(3) . ?
Pt1 N1 2.034(4) . ?
Pt1 N2 1.994(4) . ?
Pt1 C26 1.983(6) . ?
O1 C11 1.327(6) . ?
N1 C1 1.391(7) . ?
N1 C9 1.346(7) . ?
N2 C20 1.353(6) . ?
N2 C24 1.368(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.419(7) . ?
C2 C3 1.364(8) . ?
C3 C4 1.378(9) . ?
C4 C5 1.375(9) . ?
C5 C6 1.395(8) . ?
C6 C7 1.398(8) . ?
C7 C8 1.364(8) . ?
C8 C9 1.397(7) . ?
C9 C10 1.486(7) . ?
C10 C11 1.441(7) . ?
C10 C19 1.369(7) . ?
C11 C12 1.403(7) . ?
C12 C12 1.500(9) 2_655 ?
C12 C13 1.416(8) . ?
C13 C14 1.417(7) . ?
C13 C18 1.435(7) . ?
C14 C15 1.364(8) . ?
C15 C16 1.415(8) . ?
C16 C17 1.355(8) . ?
C17 C18 1.425(8) . ?
C18 C19 1.410(7) . ?
C20 C21 1.382(7) . ?
C21 C22 1.366(8) . ?
C22 C23 1.362(8) . ?
C23 C24 1.384(7) . ?
C24 C25 1.480(8) . ?
C25 C26 1.400(8) . ?
C25 C30 1.394(7) . ?
C26 C27 1.408(7) . ?
C27 C28 1.379(8) . ?
C28 C29 1.398(8) . ?
C29 C30 1.369(8) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.451(11) . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?

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
N1 Pt1 O1 83.24(15) . . ?
N2 Pt1 O1 94.62(16) . . ?
N2 Pt1 N1 177.24(18) . . ?
C26 Pt1 O1 172.16(19) . . ?
C26 Pt1 N1 101.6(2) . . ?
C26 Pt1 N2 80.7(2) . . ?
C11 O1 Pt1 107.9(3) . . ?
C1 N1 Pt1 122.7(4) . . ?
C9 N1 Pt1 118.2(4) . . ?
C9 N1 C1 118.8(5) . . ?
C20 N2 Pt1 123.7(4) . . ?
C20 N2 C24 118.8(5) . . ?
C24 N2 Pt1 117.5(3) . . ?
N1 C1 C6 121.3(5) . . ?
C2 C1 N1 119.8(5) . . ?
C2 C1 C6 118.9(5) . . ?
C3 C2 C1 121.3(6) . . ?
C2 C3 C4 120.0(7) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 C6 120.6(6) . . ?
C5 C6 C1 118.6(6) . . ?
C5 C6 C7 123.9(6) . . ?
C7 C6 C1 117.5(5) . . ?
C8 C7 C6 120.2(5) . . ?
C7 C8 C9 120.7(6) . . ?
N1 C9 C8 121.0(5) . . ?
N1 C9 C10 120.3(5) . . ?
C8 C9 C10 118.5(5) . . ?
C11 C10 C9 120.3(5) . . ?
C19 C10 C9 119.6(5) . . ?
C19 C10 C11 119.8(5) . . ?
O1 C11 C10 120.8(5) . . ?
O1 C11 C12 120.2(5) . . ?
C12 C11 C10 118.9(5) . . ?
C11 C12 C12 118.3(5) . 2_655 ?
C11 C12 C13 120.8(5) . . ?
C13 C12 C12 120.5(5) . 2_655 ?
C12 C13 C14 123.7(5) . . ?
C12 C13 C18 119.5(5) . . ?
C14 C13 C18 116.8(5) . . ?
C15 C14 C13 121.9(6) . . ?
C14 C15 C16 120.8(6) . . ?
C17 C16 C15 119.6(6) . . ?
C16 C17 C18 120.9(6) . . ?
C17 C18 C13 119.9(5) . . ?
C19 C18 C13 118.3(5) . . ?
C19 C18 C17 121.8(5) . . ?
C10 C19 C18 122.3(5) . . ?
N2 C20 C21 121.5(5) . . ?
C22 C21 C20 119.3(6) . . ?
C23 C22 C21 119.9(5) . . ?
C22 C23 C24 120.0(6) . . ?
N2 C24 C23 120.4(5) . . ?
N2 C24 C25 111.9(5) . . ?
C23 C24 C25 127.7(6) . . ?
C26 C25 C24 114.6(5) . . ?
C30 C25 C24 122.2(5) . . ?
C30 C25 C26 122.6(6) . . ?
C25 C26 Pt1 115.1(4) . . ?
C25 C26 C27 116.3(5) . . ?
C27 C26 Pt1 128.3(4) . . ?
C28 C27 C26 121.1(6) . . ?
C27 C28 C29 120.8(6) . . ?
C30 C29 C28 119.5(6) . . ?
C29 C30 C25 119.5(6) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 121.1(9) . . ?
C36 C31 C37 118.9(9) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?

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
_geom_torsion_publ_flag
Pt1 O1 C11 C10 -49.4(5) . . . . ?
Pt1 O1 C11 C12 132.9(4) . . . . ?
Pt1 N1 C1 C2 0.5(8) . . . . ?
Pt1 N1 C1 C6 -177.2(4) . . . . ?
Pt1 N1 C9 C8 -177.7(4) . . . . ?
Pt1 N1 C9 C10 6.6(7) . . . . ?
Pt1 N2 C20 C21 -178.2(4) . . . . ?
Pt1 N2 C24 C23 175.4(4) . . . . ?
Pt1 N2 C24 C25 -5.5(6) . . . . ?
Pt1 C26 C27 C28 -170.5(5) . . . . ?
O1 C11 C12 C12 -7.8(7) . . . 2_655 ?
O1 C11 C12 C13 -179.9(5) . . . . ?
N1 C1 C2 C3 -178.2(6) . . . . ?
N1 C1 C6 C5 175.7(5) . . . . ?
N1 C1 C6 C7 -3.3(9) . . . . ?
N1 C9 C10 C11 36.6(8) . . . . ?
N1 C9 C10 C19 -149.5(5) . . . . ?
N2 C20 C21 C22 2.7(9) . . . . ?
N2 C24 C25 C26 3.9(7) . . . . ?
N2 C24 C25 C30 -167.2(5) . . . . ?
C1 N1 C9 C8 7.7(8) . . . . ?
C1 N1 C9 C10 -168.0(5) . . . . ?
C1 C2 C3 C4 4.1(11) . . . . ?
C1 C6 C7 C8 4.5(9) . . . . ?
C2 C1 C6 C5 -2.0(9) . . . . ?
C2 C1 C6 C7 179.0(6) . . . . ?
C2 C3 C4 C5 -5.3(12) . . . . ?
C3 C4 C5 C6 2.9(11) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
C4 C5 C6 C7 179.7(6) . . . . ?
C5 C6 C7 C8 -174.4(6) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C7 C8 C9 N1 -6.5(9) . . . . ?
C7 C8 C9 C10 169.2(6) . . . . ?
C8 C9 C10 C11 -139.2(6) . . . . ?
C8 C9 C10 C19 34.8(8) . . . . ?
C9 N1 C1 C2 174.9(5) . . . . ?
C9 N1 C1 C6 -2.8(8) . . . . ?
C9 C10 C11 O1 -9.7(8) . . . . ?
C9 C10 C11 C12 168.1(5) . . . . ?
C9 C10 C19 C18 -170.9(5) . . . . ?
C10 C11 C12 C12 174.5(4) . . . 2_655 ?
C10 C11 C12 C13 2.3(8) . . . . ?
C11 C10 C19 C18 3.1(8) . . . . ?
C11 C12 C13 C14 -178.6(5) . . . . ?
C11 C12 C13 C18 4.0(8) . . . . ?
C12 C12 C13 C14 9.4(7) 2_655 . . . ?
C12 C12 C13 C18 -168.0(4) 2_655 . . . ?
C12 C13 C14 C15 -177.4(5) . . . . ?
C12 C13 C18 C17 175.4(5) . . . . ?
C12 C13 C18 C19 -6.7(7) . . . . ?
C13 C14 C15 C16 2.4(9) . . . . ?
C13 C18 C19 C10 3.2(8) . . . . ?
C14 C13 C18 C17 -2.3(8) . . . . ?
C14 C13 C18 C19 175.7(5) . . . . ?
C14 C15 C16 C17 -2.8(10) . . . . ?
C15 C16 C17 C18 0.6(9) . . . . ?
C16 C17 C18 C13 1.9(9) . . . . ?
C16 C17 C18 C19 -176.0(5) . . . . ?
C17 C18 C19 C10 -178.9(5) . . . . ?
C18 C13 C14 C15 0.2(8) . . . . ?
C19 C10 C11 O1 176.4(5) . . . . ?
C19 C10 C11 C12 -5.9(8) . . . . ?
C20 N2 C24 C23 -3.4(8) . . . . ?
C20 N2 C24 C25 175.7(5) . . . . ?
C20 C21 C22 C23 -2.9(9) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 N2 3.2(9) . . . . ?
C22 C23 C24 C25 -175.7(6) . . . . ?
C23 C24 C25 C26 -177.1(6) . . . . ?
C23 C24 C25 C30 11.8(9) . . . . ?
C24 N2 C20 C21 0.5(8) . . . . ?
C24 C25 C26 Pt1 -0.5(6) . . . . ?
C24 C25 C26 C27 -175.0(5) . . . . ?
C24 C25 C30 C29 172.7(6) . . . . ?
C25 C26 C27 C28 3.1(9) . . . . ?
C26 C25 C30 C29 2.3(9) . . . . ?
C26 C27 C28 C29 -0.7(10) . . . . ?
C27 C28 C29 C30 -1.1(10) . . . . ?
C28 C29 C30 C25 0.3(10) . . . . ?
C30 C25 C26 Pt1 170.5(5) . . . . ?
C30 C25 C26 C27 -4.0(9) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 -180.0(7) . . . . ?
C37 C31 C36 C35 180.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180327_s2_xxm
_database_code_depnum_ccdc_archive 'CCDC 1849395'
loop_
_audit_author_name
_audit_author_address
B
;Si Chuan University
China
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2019-02-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H38 N4 O2 Pt2, 2(C2 H6 O)'
_chemical_formula_sum            'C64 H50 N4 O4 Pt2'
_chemical_formula_weight         1329.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3pt1
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      tetragonal
_space_group_IT_number           95
_space_group_name_H-M_alt        'P 43 2 2'
_space_group_name_Hall           'P 4cw 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'

_cell_length_a                   11.3937(3)
_cell_length_b                   11.3937(3)
_cell_length_c                   41.0779(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5332.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0780
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14365
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   53.00   0.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.3095   38.0000  -60.0000 485

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00   40.00   0.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.3095   57.0000  -30.0000 130

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00   65.00   0.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0282  -99.0000  120.0000 185
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0432188000
_diffrn_orient_matrix_UB_12      0.0449487000
_diffrn_orient_matrix_UB_13      -0.0009022000
_diffrn_orient_matrix_UB_21      -0.0448906000
_diffrn_orient_matrix_UB_22      -0.0429700000
_diffrn_orient_matrix_UB_23      0.0003541000
_diffrn_orient_matrix_UB_31      -0.0013956000
_diffrn_orient_matrix_UB_32      0.0031087000
_diffrn_orient_matrix_UB_33      0.0172171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                5020
_reflns_number_total             5397
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.898
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 1801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_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 0.36831(3) 0.97224(3) 0.44670(2) 0.03888(12) Uani 1 1 d . . . . .
O1 O 0.3616(6) 0.7999(5) 0.46359(13) 0.0405(14) Uani 1 1 d . . . . .
N1 N 0.3791(7) 0.8968(6) 0.40211(15) 0.0389(17) Uani 1 1 d . . . . .
N2 N 0.3462(7) 1.0413(7) 0.49081(17) 0.0472(19) Uani 1 1 d . . . . .
C1 C 0.3073(9) 0.9303(8) 0.3764(2) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.2253(11) 1.0156(11) 0.3808(2) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.2195 1.0530 0.4008 0.074 Uiso 1 1 calc R . . . .
C3 C 0.1484(12) 1.0485(12) 0.3550(3) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.0897 1.1040 0.3584 0.094 Uiso 1 1 calc R . . . .
C4 C 0.1631(12) 0.9958(12) 0.3249(3) 0.077(4) Uani 1 1 d . . . . .
H4 H 0.1177 1.0216 0.3075 0.092 Uiso 1 1 calc R . . . .
C5 C 0.2387(12) 0.9109(13) 0.3202(3) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.2430 0.8739 0.3000 0.088 Uiso 1 1 calc R . . . .
C6 C 0.3138(11) 0.8757(10) 0.3458(2) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.3960(13) 0.7845(11) 0.3423(2) 0.073(4) Uani 1 1 d . . . . .
H7 H 0.4074 0.7490 0.3221 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4573(11) 0.7494(9) 0.3680(2) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.5074 0.6854 0.3659 0.073 Uiso 1 1 calc R . . . .
C9 C 0.4489(9) 0.8060(8) 0.3984(2) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.5187(9) 0.7587(8) 0.42644(19) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.4648(9) 0.7517(7) 0.45834(18) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.5272(8) 0.6925(7) 0.48262(18) 0.0363(19) Uani 1 1 d . . . . .
C13 C 0.6374(8) 0.6420(7) 0.47634(18) 0.0358(18) Uani 1 1 d . . . . .
C14 C 0.7004(9) 0.5801(8) 0.5010(2) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.6671 0.5714 0.5215 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8072(10) 0.5340(10) 0.4951(3) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.8469 0.4938 0.5114 0.072 Uiso 1 1 calc R . . . .
C16 C 0.8597(11) 0.5470(12) 0.4635(3) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.9337 0.5161 0.4593 0.086 Uiso 1 1 calc R . . . .
C17 C 0.8000(11) 0.6050(11) 0.4400(3) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.8334 0.6136 0.4194 0.082 Uiso 1 1 calc R . . . .
C18 C 0.6893(8) 0.6520(8) 0.4460(2) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.6257(9) 0.7098(8) 0.4213(2) 0.046(2) Uani 1 1 d . . . . .
H19 H 0.6585 0.7147 0.4006 0.055 Uiso 1 1 calc R . . . .
C20 C 0.3207(10) 0.9788(11) 0.5171(2) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.3185 0.8974 0.5155 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2976(10) 1.0297(13) 0.5466(2) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.2825 0.9840 0.5649 0.082 Uiso 1 1 calc R . . . .
C22 C 0.2972(11) 1.1501(14) 0.5485(3) 0.080(4) Uani 1 1 d . . . . .
H22 H 0.2806 1.1868 0.5682 0.096 Uiso 1 1 calc R . . . .
C23 C 0.3208(11) 1.2155(11) 0.5217(3) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.3181 1.2970 0.5230 0.079 Uiso 1 1 calc R . . . .
C24 C 0.3492(9) 1.1614(9) 0.4924(2) 0.051(3) Uani 1 1 d . . . . .
C25 C 0.3864(10) 1.2160(9) 0.4619(2) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.3971(9) 1.1392(9) 0.4354(2) 0.049(2) Uani 1 1 d . . . . .
C27 C 0.4419(9) 1.1854(8) 0.4070(2) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.4514 1.1378 0.3888 0.061 Uiso 1 1 calc R . . . .
C28 C 0.4724(12) 1.3020(9) 0.4056(3) 0.065(3) Uani 1 1 d . . . . .
H28 H 0.5030 1.3312 0.3863 0.078 Uiso 1 1 calc R . . . .
C29 C 0.4599(12) 1.3781(10) 0.4317(3) 0.071(3) Uani 1 1 d . . . . .
H29 H 0.4826 1.4563 0.4301 0.086 Uiso 1 1 calc R . . . .
C30 C 0.4142(12) 1.3358(10) 0.4594(3) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.4009 1.3857 0.4769 0.082 Uiso 1 1 calc R . . . .
O2 O 0.6736(13) 1.0203(17) 0.3565(3) 0.190(7) Uani 1 1 d . U . . .
H2A H 0.6243 1.0657 0.3492 0.286 Uiso 1 1 d R . . . .
C31 C 0.7016(17) 0.9000(18) 0.3256(4) 0.126(6) Uani 1 1 d . U . . .
H31A H 0.7404 0.8345 0.3362 0.151 Uiso 1 1 calc R . . . .
H31B H 0.6274 0.8724 0.3169 0.151 Uiso 1 1 calc R . . . .
C32 C 0.7823(19) 0.9484(14) 0.2965(5) 0.140(7) Uani 1 1 d . U . . .
H32A H 0.7333 0.9734 0.2788 0.210 Uiso 1 1 calc GR . . . .
H32B H 0.8338 0.8871 0.2892 0.210 Uiso 1 1 calc GR . . . .
H32C H 0.8280 1.0136 0.3042 0.210 Uiso 1 1 calc GR . . . .


_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 2.084(6) . ?
Pt1 N1 2.027(6) . ?
Pt1 N2 1.991(7) . ?
Pt1 C26 1.985(10) . ?
O1 C11 1.316(11) . ?
N1 C1 1.390(11) . ?
N1 C9 1.314(12) . ?
N2 C20 1.327(13) . ?
N2 C24 1.371(12) . ?
C1 C2 1.360(15) . ?
C1 C6 1.404(13) . ?
C2 C3 1.423(15) . ?
C3 C4 1.384(18) . ?
C4 C5 1.311(19) . ?
C5 C6 1.414(15) . ?
C6 C7 1.407(17) . ?
C7 C8 1.329(14) . ?
C8 C9 1.407(12) . ?
C9 C10 1.501(12) . ?
C10 C11 1.450(11) . ?
C10 C19 1.356(13) . ?
C11 C12 1.398(12) . ?
C12 C12 1.557(16) 5_656 ?
C12 C13 1.405(13) . ?
C13 C14 1.427(12) . ?
C13 C18 1.384(12) . ?
C14 C15 1.347(14) . ?
C15 C16 1.435(14) . ?
C16 C17 1.356(16) . ?
C17 C18 1.392(14) . ?
C18 C19 1.409(13) . ?
C20 C21 1.368(13) . ?
C21 C22 1.374(18) . ?
C22 C23 1.354(17) . ?
C23 C24 1.390(14) . ?
C24 C25 1.461(15) . ?
C25 C26 1.402(14) . ?
C25 C30 1.405(15) . ?
C26 C27 1.379(13) . ?
C27 C28 1.374(14) . ?
C28 C29 1.386(16) . ?
C29 C30 1.340(16) . ?
O2 C31 1.89(2) . ?
C31 C32 1.61(2) . ?

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
N1 Pt1 O1 84.5(3) . . ?
N2 Pt1 O1 93.7(3) . . ?
N2 Pt1 N1 175.8(3) . . ?
C26 Pt1 O1 170.6(3) . . ?
C26 Pt1 N1 100.7(3) . . ?
C26 Pt1 N2 81.6(4) . . ?
C11 O1 Pt1 107.8(5) . . ?
C1 N1 Pt1 122.4(6) . . ?
C9 N1 Pt1 118.4(6) . . ?
C9 N1 C1 118.9(7) . . ?
C20 N2 Pt1 123.9(7) . . ?
C20 N2 C24 120.1(9) . . ?
C24 N2 Pt1 115.8(6) . . ?
N1 C1 C6 121.9(9) . . ?
C2 C1 N1 120.0(9) . . ?
C2 C1 C6 118.1(9) . . ?
C1 C2 C3 120.9(11) . . ?
C4 C3 C2 118.3(13) . . ?
C5 C4 C3 122.3(11) . . ?
C4 C5 C6 119.7(12) . . ?
C1 C6 C5 120.6(11) . . ?
C1 C6 C7 117.0(9) . . ?
C7 C6 C5 122.4(10) . . ?
C8 C7 C6 119.4(10) . . ?
C7 C8 C9 122.1(11) . . ?
N1 C9 C8 120.4(8) . . ?
N1 C9 C10 121.0(8) . . ?
C8 C9 C10 118.6(9) . . ?
C11 C10 C9 119.3(9) . . ?
C19 C10 C9 120.4(8) . . ?
C19 C10 C11 119.9(8) . . ?
O1 C11 C10 120.3(8) . . ?
O1 C11 C12 122.6(8) . . ?
C12 C11 C10 117.1(9) . . ?
C11 C12 C12 116.8(9) . 5_656 ?
C11 C12 C13 121.4(8) . . ?
C13 C12 C12 121.6(9) . 5_656 ?
C12 C13 C14 121.5(8) . . ?
C18 C13 C12 120.9(8) . . ?
C18 C13 C14 117.6(8) . . ?
C15 C14 C13 121.4(9) . . ?
C14 C15 C16 119.9(9) . . ?
C17 C16 C15 119.1(10) . . ?
C16 C17 C18 121.0(10) . . ?
C13 C18 C17 121.1(9) . . ?
C13 C18 C19 117.8(8) . . ?
C17 C18 C19 121.1(9) . . ?
C10 C19 C18 122.9(8) . . ?
N2 C20 C21 122.4(12) . . ?
C20 C21 C22 118.2(12) . . ?
C23 C22 C21 120.2(11) . . ?
C22 C23 C24 120.3(12) . . ?
N2 C24 C23 118.6(10) . . ?
N2 C24 C25 113.0(8) . . ?
C23 C24 C25 128.4(10) . . ?
C26 C25 C24 115.2(9) . . ?
C26 C25 C30 121.9(11) . . ?
C30 C25 C24 122.8(10) . . ?
C25 C26 Pt1 113.7(7) . . ?
C27 C26 Pt1 128.7(8) . . ?
C27 C26 C25 116.9(10) . . ?
C28 C27 C26 119.8(10) . . ?
C27 C28 C29 123.1(12) . . ?
C30 C29 C28 118.1(11) . . ?
C29 C30 C25 120.0(11) . . ?
C32 C31 O2 110.3(14) . . ?

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
_geom_torsion_publ_flag
Pt1 O1 C11 C10 -50.5(9) . . . . ?
Pt1 O1 C11 C12 129.3(7) . . . . ?
Pt1 N1 C1 C2 -0.7(13) . . . . ?
Pt1 N1 C1 C6 -178.6(8) . . . . ?
Pt1 N1 C9 C8 178.7(8) . . . . ?
Pt1 N1 C9 C10 0.3(12) . . . . ?
Pt1 N2 C20 C21 -175.1(8) . . . . ?
Pt1 N2 C24 C23 172.6(8) . . . . ?
Pt1 N2 C24 C25 -9.0(11) . . . . ?
Pt1 C26 C27 C28 -169.9(9) . . . . ?
O1 C11 C12 C12 -3.8(11) . . . 5_656 ?
O1 C11 C12 C13 -179.9(8) . . . . ?
N1 C1 C2 C3 -178.0(10) . . . . ?
N1 C1 C6 C5 179.4(10) . . . . ?
N1 C1 C6 C7 0.5(16) . . . . ?
N1 C9 C10 C11 40.3(13) . . . . ?
N1 C9 C10 C19 -147.7(10) . . . . ?
N2 C20 C21 C22 2.2(18) . . . . ?
N2 C24 C25 C26 8.2(13) . . . . ?
N2 C24 C25 C30 -169.4(10) . . . . ?
C1 N1 C9 C8 4.9(14) . . . . ?
C1 N1 C9 C10 -173.5(9) . . . . ?
C1 C2 C3 C4 -3.4(19) . . . . ?
C1 C6 C7 C8 4.2(18) . . . . ?
C2 C1 C6 C5 1.4(17) . . . . ?
C2 C1 C6 C7 -177.5(11) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C7 179.4(13) . . . . ?
C5 C6 C7 C8 -174.6(13) . . . . ?
C6 C1 C2 C3 0.1(17) . . . . ?
C6 C7 C8 C9 -4.6(19) . . . . ?
C7 C8 C9 N1 -0.1(18) . . . . ?
C7 C8 C9 C10 178.3(11) . . . . ?
C8 C9 C10 C11 -138.1(10) . . . . ?
C8 C9 C10 C19 33.9(14) . . . . ?
C9 N1 C1 C2 172.9(10) . . . . ?
C9 N1 C1 C6 -5.1(15) . . . . ?
C9 C10 C11 O1 -8.7(12) . . . . ?
C9 C10 C11 C12 171.5(8) . . . . ?
C9 C10 C19 C18 -172.5(9) . . . . ?
C10 C11 C12 C12 176.0(7) . . . 5_656 ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C11 C10 C19 C18 -0.5(15) . . . . ?
C11 C12 C13 C14 -179.0(8) . . . . ?
C11 C12 C13 C18 1.8(13) . . . . ?
C12 C12 C13 C14 5.0(12) 5_656 . . . ?
C12 C12 C13 C18 -174.1(7) 5_656 . . . ?
C12 C13 C14 C15 -178.5(9) . . . . ?
C12 C13 C18 C17 178.1(10) . . . . ?
C12 C13 C18 C19 -2.8(13) . . . . ?
C13 C14 C15 C16 0.1(16) . . . . ?
C13 C18 C19 C10 2.2(15) . . . . ?
C14 C13 C18 C17 -1.1(14) . . . . ?
C14 C13 C18 C19 178.0(8) . . . . ?
C14 C15 C16 C17 -0.6(19) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C13 0.7(18) . . . . ?
C16 C17 C18 C19 -178.4(12) . . . . ?
C17 C18 C19 C10 -178.7(11) . . . . ?
C18 C13 C14 C15 0.7(14) . . . . ?
C19 C10 C11 O1 179.3(8) . . . . ?
C19 C10 C11 C12 -0.5(13) . . . . ?
C20 N2 C24 C23 -2.3(15) . . . . ?
C20 N2 C24 C25 176.0(9) . . . . ?
C20 C21 C22 C23 -0.9(19) . . . . ?
C21 C22 C23 C24 -2.0(19) . . . . ?
C22 C23 C24 N2 3.6(17) . . . . ?
C22 C23 C24 C25 -174.5(11) . . . . ?
C23 C24 C25 C26 -173.6(11) . . . . ?
C23 C24 C25 C30 8.8(18) . . . . ?
C24 N2 C20 C21 -0.5(17) . . . . ?
C24 C25 C26 Pt1 -3.6(12) . . . . ?
C24 C25 C26 C27 -174.5(9) . . . . ?
C24 C25 C30 C29 172.8(11) . . . . ?
C25 C26 C27 C28 -0.6(15) . . . . ?
C26 C25 C30 C29 -4.6(18) . . . . ?
C26 C27 C28 C29 -0.4(18) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C25 3.4(18) . . . . ?
C30 C25 C26 Pt1 174.0(8) . . . . ?
C30 C25 C26 C27 3.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180412_s1_sjt
_database_code_depnum_ccdc_archive 'CCDC 1849396'
loop_
_audit_author_name
_audit_author_address
D
;Si Chuan University
China
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2019-02-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H34 F4 N4 O2 Pt2'
_chemical_formula_sum            'C60 H34 F4 N4 O2 Pt2'
_chemical_formula_weight         1309.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C328
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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.4923(19)
_cell_length_b                   13.6885(15)
_cell_length_c                   20.0091(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.229(9)
_cell_angle_gamma                90
_cell_volume                     5024.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0700
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   0.334
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granular
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11109
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  22.00   1.00   12.50    --  -14.97 -99.00-150.00   40
  2  ω    -36.00  53.00   1.00   12.50    --  -14.97  77.00  60.00   89
  3  ω    -34.00  51.00   1.00   12.50    --  -14.97  38.00-150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032895000
_diffrn_orient_matrix_UB_12      0.0497366000
_diffrn_orient_matrix_UB_13      0.0099146000
_diffrn_orient_matrix_UB_21      0.0365979000
_diffrn_orient_matrix_UB_22      -0.0084420000
_diffrn_orient_matrix_UB_23      0.0141119000
_diffrn_orient_matrix_UB_31      0.0120320000
_diffrn_orient_matrix_UB_32      0.0119822000
_diffrn_orient_matrix_UB_33      -0.0312719000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             5134
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         2.421
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C29(H29)
;
_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 0.59152(2) 0.31773(2) 0.35278(2) 0.03572(13) Uani 1 1 d . . . . .
F1 F 0.5835(5) 0.6771(4) 0.2639(3) 0.093(2) Uani 1 1 d . . . . .
F2 F 0.5451(4) 0.6472(4) 0.4887(3) 0.0829(19) Uani 1 1 d . . . . .
O1 O 0.5903(3) 0.1718(4) 0.3228(3) 0.0443(14) Uani 1 1 d . . . . .
N1 N 0.5929(3) 0.2604(4) 0.4475(3) 0.0321(14) Uani 1 1 d . . . . .
N2 N 0.5978(3) 0.3676(5) 0.2598(3) 0.0402(16) Uani 1 1 d . . . . .
C1 C 0.6427(5) 0.2943(6) 0.5009(4) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.6961(5) 0.3617(6) 0.4896(4) 0.0440(19) Uani 1 1 d . . . . .
H2 H 0.6971 0.3876 0.4467 0.053 Uiso 1 1 calc R . . . .
C3 C 0.7471(5) 0.3901(6) 0.5413(4) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.7846 0.4318 0.5328 0.060 Uiso 1 1 calc R . . . .
C4 C 0.7436(6) 0.3566(7) 0.6077(5) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.7768 0.3794 0.6430 0.076 Uiso 1 1 calc R . . . .
C5 C 0.6918(6) 0.2913(7) 0.6198(5) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.6903 0.2681 0.6633 0.066 Uiso 1 1 calc R . . . .
C6 C 0.6402(5) 0.2585(6) 0.5666(4) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.5889(5) 0.1857(6) 0.5759(4) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.5850 0.1626 0.6190 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5450(5) 0.1486(6) 0.5224(4) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.5133 0.0977 0.5287 0.056 Uiso 1 1 calc R . . . .
C9 C 0.5474(5) 0.1876(5) 0.4565(4) 0.0384(19) Uani 1 1 d . . . . .
C10 C 0.5021(5) 0.1413(6) 0.3997(4) 0.0398(19) Uani 1 1 d . . . . .
C11 C 0.5289(5) 0.1307(6) 0.3347(4) 0.0390(18) Uani 1 1 d . . . . .
C12 C 0.4868(4) 0.0763(5) 0.2845(4) 0.0380(17) Uani 1 1 d . . . . .
C13 C 0.4200(5) 0.0359(5) 0.2952(4) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3758(5) -0.0214(6) 0.2465(5) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.3929 -0.0350 0.2057 0.065 Uiso 1 1 calc R . . . .
C15 C 0.3098(6) -0.0569(7) 0.2575(5) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.2822 -0.0931 0.2243 0.086 Uiso 1 1 calc R . . . .
C16 C 0.2833(6) -0.0392(8) 0.3184(6) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.2383 -0.0642 0.3259 0.085 Uiso 1 1 calc R . . . .
C17 C 0.3228(6) 0.0143(7) 0.3668(5) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.3038 0.0267 0.4068 0.072 Uiso 1 1 calc R . . . .
C18 C 0.3922(5) 0.0519(6) 0.3579(4) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.4348(5) 0.1041(6) 0.4087(4) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.4171 0.1139 0.4497 0.056 Uiso 1 1 calc R . . . .
C20 C 0.6078(5) 0.3095(6) 0.2081(4) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.6088 0.2422 0.2145 0.059 Uiso 1 1 calc R . . . .
C21 C 0.6168(6) 0.3457(8) 0.1461(4) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.6225 0.3036 0.1106 0.078 Uiso 1 1 calc R . . . .
C22 C 0.6171(5) 0.4440(8) 0.1370(4) 0.060(3) Uani 1 1 d . . . . .
H22 H 0.6248 0.4695 0.0954 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6063(5) 0.5053(7) 0.1882(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.6056 0.5725 0.1812 0.065 Uiso 1 1 calc R . . . .
C24 C 0.5963(5) 0.4676(6) 0.2513(4) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.5859(5) 0.5202(6) 0.3125(4) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.5781(6) 0.6177(7) 0.3174(5) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.5636(6) 0.6645(7) 0.3769(5) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.5574 0.7317 0.3794 0.080 Uiso 1 1 calc R . . . .
C28 C 0.5594(6) 0.6049(7) 0.4302(5) 0.063(3) Uani 1 1 d . . . . .
C29 C 0.5673(5) 0.5049(6) 0.4296(4) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.5628 0.4686 0.4682 0.056 Uiso 1 1 calc R . . . .
C30 C 0.5821(4) 0.4584(6) 0.3712(4) 0.0422(19) Uani 1 1 d . . . . .


_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 2.085(5) . ?
Pt1 N1 2.048(6) . ?
Pt1 N2 1.998(6) . ?
Pt1 C30 1.972(8) . ?
F1 C26 1.359(10) . ?
F2 C28 1.362(10) . ?
O1 C11 1.315(9) . ?
N1 C1 1.400(10) . ?
N1 C9 1.331(9) . ?
N2 C20 1.337(10) . ?
N2 C24 1.379(10) . ?
C1 C2 1.391(12) . ?
C1 C6 1.409(11) . ?
C2 C3 1.366(11) . ?
C3 C4 1.414(12) . ?
C4 C5 1.354(13) . ?
C5 C6 1.410(12) . ?
C6 C7 1.405(12) . ?
C7 C8 1.356(12) . ?
C8 C9 1.428(10) . ?
C9 C10 1.469(11) . ?
C10 C11 1.455(10) . ?
C10 C19 1.378(11) . ?
C11 C12 1.406(11) . ?
C12 C12 1.521(14) 2_655 ?
C12 C13 1.394(11) . ?
C13 C14 1.426(12) . ?
C13 C18 1.430(11) . ?
C14 C15 1.358(12) . ?
C15 C16 1.390(13) . ?
C16 C17 1.352(14) . ?
C17 C18 1.415(12) . ?
C18 C19 1.401(12) . ?
C20 C21 1.364(11) . ?
C21 C22 1.358(13) . ?
C22 C23 1.358(12) . ?
C23 C24 1.399(10) . ?
C24 C25 1.454(11) . ?
C25 C26 1.347(12) . ?
C25 C30 1.456(11) . ?
C26 C27 1.405(13) . ?
C27 C28 1.353(12) . ?
C28 C29 1.377(12) . ?
C29 C30 1.388(11) . ?

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
N1 Pt1 O1 84.1(2) . . ?
N2 Pt1 O1 93.4(3) . . ?
N2 Pt1 N1 175.3(2) . . ?
C30 Pt1 O1 172.3(3) . . ?
C30 Pt1 N1 101.1(3) . . ?
C30 Pt1 N2 81.8(3) . . ?
C11 O1 Pt1 109.6(5) . . ?
C1 N1 Pt1 120.6(5) . . ?
C9 N1 Pt1 118.6(5) . . ?
C9 N1 C1 120.7(6) . . ?
C20 N2 Pt1 123.2(6) . . ?
C20 N2 C24 119.8(7) . . ?
C24 N2 Pt1 116.8(5) . . ?
N1 C1 C6 120.1(8) . . ?
C2 C1 N1 120.6(7) . . ?
C2 C1 C6 119.3(8) . . ?
C3 C2 C1 120.1(8) . . ?
C2 C3 C4 120.7(9) . . ?
C5 C4 C3 120.0(9) . . ?
C4 C5 C6 120.1(9) . . ?
C1 C6 C5 119.7(9) . . ?
C7 C6 C1 118.1(8) . . ?
C7 C6 C5 122.0(8) . . ?
C8 C7 C6 120.5(8) . . ?
C7 C8 C9 120.2(8) . . ?
N1 C9 C8 119.9(8) . . ?
N1 C9 C10 121.7(7) . . ?
C8 C9 C10 118.3(7) . . ?
C11 C10 C9 120.6(7) . . ?
C19 C10 C9 119.6(7) . . ?
C19 C10 C11 119.7(8) . . ?
O1 C11 C10 121.2(7) . . ?
O1 C11 C12 120.7(7) . . ?
C12 C11 C10 118.1(7) . . ?
C11 C12 C12 115.9(8) . 2_655 ?
C13 C12 C11 121.5(7) . . ?
C13 C12 C12 122.1(8) . 2_655 ?
C12 C13 C14 123.7(8) . . ?
C12 C13 C18 119.8(7) . . ?
C14 C13 C18 116.4(8) . . ?
C15 C14 C13 122.3(9) . . ?
C14 C15 C16 120.2(10) . . ?
C17 C16 C15 120.3(10) . . ?
C16 C17 C18 121.6(9) . . ?
C17 C18 C13 119.1(8) . . ?
C19 C18 C13 118.9(8) . . ?
C19 C18 C17 122.0(8) . . ?
C10 C19 C18 121.8(7) . . ?
N2 C20 C21 122.2(8) . . ?
C22 C21 C20 119.0(9) . . ?
C23 C22 C21 120.4(8) . . ?
C22 C23 C24 120.2(8) . . ?
N2 C24 C23 118.3(7) . . ?
N2 C24 C25 113.0(7) . . ?
C23 C24 C25 128.6(8) . . ?
C24 C25 C30 114.5(7) . . ?
C26 C25 C24 125.4(8) . . ?
C26 C25 C30 120.0(8) . . ?
F1 C26 C27 115.9(8) . . ?
C25 C26 F1 121.0(8) . . ?
C25 C26 C27 123.1(9) . . ?
C28 C27 C26 115.4(8) . . ?
F2 C28 C29 117.5(8) . . ?
C27 C28 F2 117.3(8) . . ?
C27 C28 C29 125.2(9) . . ?
C28 C29 C30 119.7(8) . . ?
C25 C30 Pt1 113.8(6) . . ?
C29 C30 Pt1 129.5(6) . . ?
C29 C30 C25 116.6(8) . . ?

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
_geom_torsion_publ_flag
Pt1 O1 C11 C10 -48.5(9) . . . . ?
Pt1 O1 C11 C12 130.6(6) . . . . ?
Pt1 N1 C1 C2 -5.2(10) . . . . ?
Pt1 N1 C1 C6 176.1(5) . . . . ?
Pt1 N1 C9 C8 -177.6(5) . . . . ?
Pt1 N1 C9 C10 6.3(9) . . . . ?
Pt1 N2 C20 C21 -175.6(7) . . . . ?
Pt1 N2 C24 C23 175.0(6) . . . . ?
Pt1 N2 C24 C25 -3.4(10) . . . . ?
F1 C26 C27 C28 -179.1(10) . . . . ?
F2 C28 C29 C30 -179.8(8) . . . . ?
O1 C11 C12 C12 -5.2(10) . . . 2_655 ?
O1 C11 C12 C13 -177.1(7) . . . . ?
N1 C1 C2 C3 -176.2(7) . . . . ?
N1 C1 C6 C5 178.5(7) . . . . ?
N1 C1 C6 C7 2.9(11) . . . . ?
N1 C9 C10 C11 33.9(11) . . . . ?
N1 C9 C10 C19 -148.7(7) . . . . ?
N2 C20 C21 C22 1.5(16) . . . . ?
N2 C24 C25 C26 -175.8(9) . . . . ?
N2 C24 C25 C30 2.3(11) . . . . ?
C1 N1 C9 C8 5.1(10) . . . . ?
C1 N1 C9 C10 -171.0(7) . . . . ?
C1 C2 C3 C4 -4.3(12) . . . . ?
C1 C6 C7 C8 2.3(12) . . . . ?
C2 C1 C6 C5 -0.2(12) . . . . ?
C2 C1 C6 C7 -175.8(8) . . . . ?
C2 C3 C4 C5 3.9(13) . . . . ?
C3 C4 C5 C6 -1.6(13) . . . . ?
C4 C5 C6 C1 -0.2(13) . . . . ?
C4 C5 C6 C7 175.3(8) . . . . ?
C5 C6 C7 C8 -173.2(8) . . . . ?
C6 C1 C2 C3 2.5(12) . . . . ?
C6 C7 C8 C9 -3.9(13) . . . . ?
C7 C8 C9 N1 0.2(12) . . . . ?
C7 C8 C9 C10 176.4(8) . . . . ?
C8 C9 C10 C11 -142.2(8) . . . . ?
C8 C9 C10 C19 35.2(11) . . . . ?
C9 N1 C1 C2 172.0(7) . . . . ?
C9 N1 C1 C6 -6.7(10) . . . . ?
C9 C10 C11 O1 -7.9(11) . . . . ?
C9 C10 C11 C12 173.0(7) . . . . ?
C9 C10 C19 C18 -174.4(7) . . . . ?
C10 C11 C12 C12 173.9(6) . . . 2_655 ?
C10 C11 C12 C13 2.1(11) . . . . ?
C11 C10 C19 C18 3.0(12) . . . . ?
C11 C12 C13 C14 -178.7(8) . . . . ?
C11 C12 C13 C18 1.7(12) . . . . ?
C12 C12 C13 C14 9.9(11) 2_655 . . . ?
C12 C12 C13 C18 -169.6(6) 2_655 . . . ?
C12 C13 C14 C15 -177.6(9) . . . . ?
C12 C13 C18 C17 177.1(7) . . . . ?
C12 C13 C18 C19 -3.1(12) . . . . ?
C13 C14 C15 C16 -1.0(15) . . . . ?
C13 C18 C19 C10 0.8(12) . . . . ?
C14 C13 C18 C17 -2.6(11) . . . . ?
C14 C13 C18 C19 177.2(7) . . . . ?
C14 C15 C16 C17 0.7(16) . . . . ?
C15 C16 C17 C18 -1.4(15) . . . . ?
C16 C17 C18 C13 2.4(13) . . . . ?
C16 C17 C18 C19 -177.4(9) . . . . ?
C17 C18 C19 C10 -179.4(8) . . . . ?
C18 C13 C14 C15 2.0(13) . . . . ?
C19 C10 C11 O1 174.7(7) . . . . ?
C19 C10 C11 C12 -4.4(11) . . . . ?
C20 N2 C24 C23 -0.7(12) . . . . ?
C20 N2 C24 C25 -179.2(8) . . . . ?
C20 C21 C22 C23 -2.2(16) . . . . ?
C21 C22 C23 C24 1.4(15) . . . . ?
C22 C23 C24 N2 0.1(13) . . . . ?
C22 C23 C24 C25 178.2(9) . . . . ?
C23 C24 C25 C26 5.9(16) . . . . ?
C23 C24 C25 C30 -176.0(9) . . . . ?
C24 N2 C20 C21 -0.1(13) . . . . ?
C24 C25 C26 F1 -3.8(16) . . . . ?
C24 C25 C26 C27 175.9(10) . . . . ?
C24 C25 C30 Pt1 -0.2(10) . . . . ?
C24 C25 C30 C29 -175.8(8) . . . . ?
C25 C26 C27 C28 1.2(17) . . . . ?
C26 C25 C30 Pt1 178.0(8) . . . . ?
C26 C25 C30 C29 2.4(13) . . . . ?
C26 C27 C28 F2 -179.7(9) . . . . ?
C26 C27 C28 C29 -0.7(18) . . . . ?
C27 C28 C29 C30 1.1(17) . . . . ?
C28 C29 C30 Pt1 -176.7(8) . . . . ?
C28 C29 C30 C25 -1.9(13) . . . . ?
C30 C25 C26 F1 178.2(8) . . . . ?
C30 C25 C26 C27 -2.2(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.311 0.250 -0.061 500.3 88.5 ?
2 0.172 0.750 0.922 500.3 88.5 ?


_olex2_date_sample_data_collection 2018-04-12
_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 2.861
_oxdiff_exptl_absorpt_empirical_full_min 0.546
