# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_CJH247
_audit_block_doi                 10.5517/ccdc.csd.cc22j4zr
_database_code_depnum_ccdc_archive 'CCDC 1922154'
loop_
_audit_author_name
_audit_author_address
'Soon W. Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H45 N3 O'
_chemical_formula_sum            'C35 H45 N3 O'
_chemical_formula_weight         523.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8921(13)
_cell_length_b                   22.114(3)
_cell_length_c                   13.2761(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.138(5)
_cell_angle_gamma                90
_cell_volume                     3160.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.58

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138629
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7882
_reflns_number_gt                4564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.0597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7882
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.51311(12) 0.71068(6) 0.18905(10) 0.0559(3) Uani 1 1 d . . . . .
N1 N 0.61130(11) 0.71017(6) 0.43454(10) 0.0394(3) Uani 1 1 d . . . . .
N2 N 0.42716(11) 0.67452(6) 0.39923(10) 0.0349(3) Uani 1 1 d . . . . .
N3 N 0.45928(14) 0.61313(7) 0.22041(12) 0.0509(4) Uani 1 1 d . . . . .
C1 C 0.50974(13) 0.68467(7) 0.35901(12) 0.0323(3) Uani 1 1 d . . . . .
C2 C 0.46933(16) 0.70088(10) 0.51173(14) 0.0518(5) Uani 1 1 d . . . . .
H2A H 0.458293 0.672323 0.563259 0.062 Uiso 1 1 calc R U . . .
H2B H 0.424580 0.738356 0.510053 0.062 Uiso 1 1 calc R U . . .
C3 C 0.60605(15) 0.71305(9) 0.54388(13) 0.0472(4) Uani 1 1 d . . . . .
H3A H 0.630911 0.752964 0.578259 0.057 Uiso 1 1 calc R U . . .
H3B H 0.658841 0.682063 0.594837 0.057 Uiso 1 1 calc R U . . .
C4 C 0.49196(13) 0.66892(8) 0.24215(13) 0.0353(4) Uani 1 1 d . . . . .
C5 C 0.4442(2) 0.59187(11) 0.11108(17) 0.0683(6) Uani 1 1 d . . . . .
H5A H 0.499778 0.557374 0.121305 0.082 Uiso 1 1 calc R U . . .
H5B H 0.469869 0.624164 0.074752 0.082 Uiso 1 1 calc R U . . .
C6 C 0.3136(2) 0.57311(8) 0.03556(15) 0.0523(5) Uani 1 1 d . . . . .
C7 C 0.2890(2) 0.54308(9) -0.06387(17) 0.0690(6) Uani 1 1 d . . . . .
H7 H 0.354608 0.533707 -0.082991 0.083 Uiso 1 1 calc R U . . .
C8 C 0.1687(3) 0.52696(11) -0.13469(19) 0.0871(8) Uani 1 1 d . . . . .
H8 H 0.153603 0.506469 -0.201258 0.105 Uiso 1 1 calc R U . . .
C9 C 0.0723(3) 0.54025(12) -0.1095(2) 0.0923(8) Uani 1 1 d . . . . .
H9 H -0.009180 0.529355 -0.158413 0.111 Uiso 1 1 calc R U . . .
C10 C 0.0949(2) 0.56957(12) -0.01268(19) 0.0822(7) Uani 1 1 d . . . . .
H10 H 0.028577 0.578763 0.005508 0.099 Uiso 1 1 calc R U . . .
C11 C 0.2144(2) 0.58594(10) 0.05918(17) 0.0631(5) Uani 1 1 d . . . . .
H11 H 0.228085 0.606266 0.125570 0.076 Uiso 1 1 calc R U . . .
C12 C 0.71650(14) 0.73130(8) 0.41721(13) 0.0395(4) Uani 1 1 d . . . . .
C13 C 0.72536(15) 0.79357(8) 0.40321(14) 0.0442(4) Uani 1 1 d . . . . .
C14 C 0.82467(17) 0.81333(9) 0.38354(17) 0.0570(5) Uani 1 1 d . . . . .
H14 H 0.833452 0.854838 0.373394 0.068 Uiso 1 1 calc R U . . .
C15 C 0.91075(18) 0.77332(10) 0.37859(19) 0.0640(6) Uani 1 1 d . . . . .
H15 H 0.976673 0.787662 0.363868 0.077 Uiso 1 1 calc R U . . .
C16 C 0.90115(17) 0.71273(9) 0.39495(17) 0.0568(5) Uani 1 1 d . . . . .
H16 H 0.961316 0.686128 0.391968 0.068 Uiso 1 1 calc R U . . .
C17 C 0.80403(15) 0.68967(8) 0.41592(14) 0.0449(4) Uani 1 1 d . . . . .
C18 C 0.63134(16) 0.83870(8) 0.40729(15) 0.0489(4) Uani 1 1 d . . . . .
H18 H 0.572824 0.816000 0.428383 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6923(2) 0.88619(13) 0.4959(2) 0.0976(9) Uani 1 1 d . . . . .
H19A H 0.734586 0.866687 0.567786 0.146 Uiso 1 1 calc R U . . .
H19B H 0.629460 0.913493 0.497956 0.146 Uiso 1 1 calc R U . . .
H19C H 0.751962 0.908822 0.478945 0.146 Uiso 1 1 calc R U . . .
C20 C 0.5560(2) 0.86622(12) 0.2942(2) 0.0869(8) Uani 1 1 d . . . . .
H20A H 0.493047 0.892687 0.298327 0.130 Uiso 1 1 calc R U . . .
H20B H 0.516348 0.834308 0.240693 0.130 Uiso 1 1 calc R U . . .
H20C H 0.610309 0.889334 0.271098 0.130 Uiso 1 1 calc R U . . .
C21 C 0.79864(16) 0.62285(8) 0.43767(16) 0.0509(5) Uani 1 1 d . . . . .
H21 H 0.720706 0.615271 0.445532 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7949(2) 0.58479(10) 0.3408(2) 0.0750(7) Uani 1 1 d . . . . .
H22A H 0.727124 0.598319 0.272503 0.113 Uiso 1 1 calc R U . . .
H22B H 0.782533 0.542657 0.353755 0.113 Uiso 1 1 calc R U . . .
H22C H 0.872822 0.589124 0.334408 0.113 Uiso 1 1 calc R U . . .
C23 C 0.9068(2) 0.60480(12) 0.5470(2) 0.0962(9) Uani 1 1 d . . . . .
H23A H 0.984587 0.611650 0.541665 0.144 Uiso 1 1 calc R U . . .
H23B H 0.899619 0.562326 0.561656 0.144 Uiso 1 1 calc R U . . .
H23C H 0.904691 0.628947 0.607220 0.144 Uiso 1 1 calc R U . . .
C24 C 0.29761(13) 0.66003(7) 0.33625(13) 0.0355(4) Uani 1 1 d . . . . .
C25 C 0.21768(15) 0.70411(8) 0.26773(14) 0.0415(4) Uani 1 1 d . . . . .
C26 C 0.09183(16) 0.68961(9) 0.21372(16) 0.0525(5) Uani 1 1 d . . . . .
H26 H 0.035716 0.717966 0.165686 0.063 Uiso 1 1 calc R U . . .
C27 C 0.04854(17) 0.63427(10) 0.22977(17) 0.0580(5) Uani 1 1 d . . . . .
H27 H -0.036751 0.625489 0.193367 0.070 Uiso 1 1 calc R U . . .
C28 C 0.12887(16) 0.59197(9) 0.29838(16) 0.0524(5) Uani 1 1 d . . . . .
H28 H 0.097658 0.554638 0.308976 0.063 Uiso 1 1 calc R U . . .
C29 C 0.25616(15) 0.60331(8) 0.35279(14) 0.0420(4) Uani 1 1 d . . . . .
C30 C 0.26090(17) 0.76579(8) 0.24876(17) 0.0527(5) Uani 1 1 d . . . . .
H30 H 0.352518 0.767123 0.289635 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2276(2) 0.77657(11) 0.1263(2) 0.0760(7) Uani 1 1 d . . . . .
H31A H 0.265232 0.745408 0.099209 0.114 Uiso 1 1 calc R U . . .
H31B H 0.258264 0.815881 0.117142 0.114 Uiso 1 1 calc R U . . .
H31C H 0.138067 0.775304 0.084317 0.114 Uiso 1 1 calc R U . . .
C32 C 0.2074(3) 0.81556(11) 0.2953(3) 0.0945(8) Uani 1 1 d . . . . .
H32A H 0.237469 0.854572 0.283995 0.142 Uiso 1 1 calc R U . . .
H32B H 0.233245 0.808942 0.374293 0.142 Uiso 1 1 calc R U . . .
H32C H 0.117408 0.814766 0.257292 0.142 Uiso 1 1 calc R U . . .
C33 C 0.34290(17) 0.55446(9) 0.42256(16) 0.0531(5) Uani 1 1 d . . . . .
H33 H 0.428943 0.569529 0.447415 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3225(2) 0.54075(11) 0.52651(18) 0.0757(7) Uani 1 1 d . . . . .
H34A H 0.338637 0.576856 0.572014 0.114 Uiso 1 1 calc R U . . .
H34B H 0.378537 0.508800 0.568820 0.114 Uiso 1 1 calc R U . . .
H34C H 0.237315 0.527891 0.504608 0.114 Uiso 1 1 calc R U . . .
C35 C 0.3302(2) 0.49749(10) 0.3541(2) 0.0744(6) Uani 1 1 d . . . . .
H35A H 0.246593 0.481625 0.328763 0.112 Uiso 1 1 calc R U . . .
H35B H 0.389358 0.467428 0.399627 0.112 Uiso 1 1 calc R U . . .
H35C H 0.346596 0.507143 0.290314 0.112 Uiso 1 1 calc R U . . .


_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
O1 C4 1.2504(19) . ?
N1 C1 1.3240(19) . ?
N1 C12 1.4426(19) . ?
N1 C3 1.481(2) . ?
N2 C1 1.3213(18) . ?
N2 C24 1.4425(19) . ?
N2 C2 1.478(2) . ?
N3 C4 1.289(2) . ?
N3 C5 1.463(2) . ?
C1 C4 1.515(2) . ?
C2 C3 1.519(2) . ?
C5 C6 1.505(3) . ?
C6 C11 1.373(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.384(4) . ?
C8 C9 1.356(4) . ?
C9 C10 1.361(3) . ?
C10 C11 1.382(3) . ?
C12 C17 1.395(2) . ?
C12 C13 1.399(2) . ?
C13 C14 1.384(2) . ?
C13 C18 1.517(3) . ?
C14 C15 1.376(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.395(2) . ?
C17 C21 1.512(3) . ?
C18 C20 1.511(3) . ?
C18 C19 1.513(3) . ?
C21 C22 1.522(3) . ?
C21 C23 1.528(3) . ?
C24 C25 1.395(2) . ?
C24 C29 1.399(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.516(2) . ?
C26 C27 1.379(3) . ?
C27 C28 1.370(3) . ?
C28 C29 1.395(2) . ?
C29 C33 1.509(3) . ?
C30 C31 1.520(3) . ?
C30 C32 1.527(3) . ?
C33 C35 1.523(3) . ?
C33 C34 1.530(3) . ?

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
C1 N1 C12 126.23(13) . . ?
C1 N1 C3 110.86(12) . . ?
C12 N1 C3 122.89(12) . . ?
C1 N2 C24 126.70(12) . . ?
C1 N2 C2 110.49(12) . . ?
C24 N2 C2 119.58(12) . . ?
C4 N3 C5 115.34(16) . . ?
N2 C1 N1 111.20(13) . . ?
N2 C1 C4 124.80(13) . . ?
N1 C1 C4 124.00(13) . . ?
N2 C2 C3 102.53(12) . . ?
N1 C3 C2 101.70(12) . . ?
O1 C4 N3 133.98(15) . . ?
O1 C4 C1 115.70(14) . . ?
N3 C4 C1 110.31(14) . . ?
N3 C5 C6 113.97(16) . . ?
C11 C6 C7 117.4(2) . . ?
C11 C6 C5 122.30(16) . . ?
C7 C6 C5 120.29(19) . . ?
C8 C7 C6 120.5(2) . . ?
C9 C8 C7 121.0(2) . . ?
C8 C9 C10 119.2(3) . . ?
C9 C10 C11 120.6(3) . . ?
C6 C11 C10 121.32(19) . . ?
C17 C12 C13 123.30(14) . . ?
C17 C12 N1 119.35(15) . . ?
C13 C12 N1 117.35(15) . . ?
C14 C13 C12 117.01(17) . . ?
C14 C13 C18 120.00(17) . . ?
C12 C13 C18 122.98(14) . . ?
C15 C14 C13 121.19(18) . . ?
C16 C15 C14 120.51(17) . . ?
C15 C16 C17 121.41(18) . . ?
C16 C17 C12 116.53(17) . . ?
C16 C17 C21 120.09(17) . . ?
C12 C17 C21 123.37(14) . . ?
C20 C18 C19 112.3(2) . . ?
C20 C18 C13 111.37(16) . . ?
C19 C18 C13 111.57(16) . . ?
C17 C21 C22 111.56(16) . . ?
C17 C21 C23 110.49(16) . . ?
C22 C21 C23 111.7(2) . . ?
C25 C24 C29 122.75(14) . . ?
C25 C24 N2 119.13(14) . . ?
C29 C24 N2 117.97(14) . . ?
C26 C25 C24 117.37(16) . . ?
C26 C25 C30 119.14(16) . . ?
C24 C25 C30 123.49(14) . . ?
C27 C26 C25 120.94(18) . . ?
C28 C27 C26 120.53(17) . . ?
C27 C28 C29 121.20(17) . . ?
C28 C29 C24 117.20(16) . . ?
C28 C29 C33 119.83(16) . . ?
C24 C29 C33 122.94(14) . . ?
C25 C30 C31 111.48(17) . . ?
C25 C30 C32 110.62(17) . . ?
C31 C30 C32 110.86(19) . . ?
C29 C33 C35 110.93(16) . . ?
C29 C33 C34 111.50(17) . . ?
C35 C33 C34 111.16(17) . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_HYS125
_database_code_depnum_ccdc_archive 'CCDC 1922155'
loop_
_audit_author_name
_audit_author_address
'Soon W. Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 N2 O2 P2 Pt, C2 H10 O'
_chemical_formula_sum            'C28 H46 N2 O3 P2 Pt'
_chemical_formula_weight         715.70

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7165(3)
_cell_length_b                   11.7105(4)
_cell_length_c                   14.6358(5)
_cell_angle_alpha                87.1015(12)
_cell_angle_beta                 77.8389(11)
_cell_angle_gamma                73.5013(11)
_cell_volume                     1560.86(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.34

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.627
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55244
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         28.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7839
_reflns_number_gt                7251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+0.7684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7839
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0386
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.01103(2) -0.23018(2) -0.03485(2) 0.02269(3) Uani 1 1 d . . . . .
P1 P 0.02439(6) -0.09313(5) -0.15754(4) 0.02875(11) Uani 1 1 d . . . . .
P2 P 0.24716(6) -0.33798(5) -0.07677(4) 0.03073(12) Uani 1 1 d . . . . .
O1 O 0.09958(18) -0.36662(16) 0.12987(12) 0.0432(4) Uani 1 1 d . . . . .
O2 O -0.38677(17) -0.20564(16) 0.14148(12) 0.0414(4) Uani 1 1 d . . . . .
N1 N -0.1435(2) -0.28799(17) 0.14173(12) 0.0308(4) Uani 1 1 d . . . . .
N2 N -0.21170(18) -0.17648(16) 0.01646(12) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.1840(3) -0.0384(2) -0.16596(18) 0.0411(6) Uani 1 1 d . . . . .
H1A H 0.271652 -0.105244 -0.173134 0.062 Uiso 1 1 calc R U . . .
H1B H 0.191422 0.013218 -0.219631 0.062 Uiso 1 1 calc R U . . .
H1C H 0.174039 0.005941 -0.109595 0.062 Uiso 1 1 calc R U . . .
C2 C -0.1161(3) 0.0490(2) -0.1451(2) 0.0454(6) Uani 1 1 d . . . . .
H2A H -0.211540 0.035489 -0.139571 0.068 Uiso 1 1 calc R U . . .
H2B H -0.114634 0.089990 -0.089544 0.068 Uiso 1 1 calc R U . . .
H2C H -0.097251 0.097267 -0.199580 0.068 Uiso 1 1 calc R U . . .
C3 C 0.0312(3) -0.1359(3) -0.27654(16) 0.0479(6) Uani 1 1 d . . . . .
H3A H 0.103938 -0.212077 -0.291838 0.072 Uiso 1 1 calc R U . . .
H3B H -0.064137 -0.142343 -0.281805 0.072 Uiso 1 1 calc R U . . .
H3C H 0.057558 -0.076011 -0.319450 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3778(3) -0.2968(3) -0.0232(2) 0.0564(8) Uani 1 1 d . . . . .
H4A H 0.371931 -0.213476 -0.035149 0.085 Uiso 1 1 calc R U . . .
H4B H 0.355551 -0.309323 0.043670 0.085 Uiso 1 1 calc R U . . .
H4C H 0.475954 -0.345413 -0.049411 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2704(3) -0.4939(2) -0.0489(2) 0.0564(7) Uani 1 1 d . . . . .
H5A H 0.203236 -0.522914 -0.075604 0.085 Uiso 1 1 calc R U . . .
H5B H 0.370436 -0.539148 -0.074694 0.085 Uiso 1 1 calc R U . . .
H5C H 0.250032 -0.503058 0.018386 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3333(3) -0.3525(3) -0.20043(19) 0.0520(7) Uani 1 1 d . . . . .
H6A H 0.269947 -0.374792 -0.235109 0.078 Uiso 1 1 calc R U . . .
H6B H 0.349191 -0.277099 -0.223199 0.078 Uiso 1 1 calc R U . . .
H6C H 0.426668 -0.413408 -0.208842 0.078 Uiso 1 1 calc R U . . .
C7 C -0.0030(2) -0.31158(18) 0.09299(13) 0.0242(4) Uani 1 1 d . . . . .
C8 C -0.1784(3) -0.3337(2) 0.23665(16) 0.0368(5) Uani 1 1 d . . . . .
H8A H -0.101838 -0.406974 0.243708 0.044 Uiso 1 1 calc R U . . .
H8B H -0.271323 -0.354050 0.244826 0.044 Uiso 1 1 calc R U . . .
C9 C -0.1906(2) -0.2463(2) 0.31214(15) 0.0333(5) Uani 1 1 d . . . . .
C10 C -0.0723(3) -0.2509(2) 0.35256(18) 0.0421(6) Uani 1 1 d . . . . .
H10 H 0.015904 -0.311142 0.334084 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0818(3) -0.1684(3) 0.41953(19) 0.0467(6) Uani 1 1 d . . . . .
H11 H 0.000041 -0.173965 0.445936 0.056 Uiso 1 1 calc R U . . .
C12 C -0.2093(3) -0.0778(2) 0.44866(17) 0.0410(6) Uani 1 1 d . . . . .
C13 C -0.3279(3) -0.0737(2) 0.40863(16) 0.0418(6) Uani 1 1 d . . . . .
H13 H -0.415937 -0.013284 0.427123 0.050 Uiso 1 1 calc R U . . .
C14 C -0.3193(3) -0.1566(2) 0.34204(16) 0.0399(6) Uani 1 1 d . . . . .
H14 H -0.401853 -0.152122 0.316677 0.048 Uiso 1 1 calc R U . . .
C15 C -0.2199(4) 0.0138(3) 0.5207(2) 0.0586(8) Uani 1 1 d . . . . .
H15A H -0.183958 0.078196 0.490134 0.088 Uiso 1 1 calc R U . . .
H15B H -0.161226 -0.023096 0.565971 0.088 Uiso 1 1 calc R U . . .
H15C H -0.321424 0.045119 0.552354 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2582(2) -0.22005(19) 0.10007(15) 0.0289(4) Uani 1 1 d . . . . .
C17 C -0.3271(2) -0.1157(2) -0.03284(15) 0.0321(5) Uani 1 1 d . . . . .
H17A H -0.324850 -0.032718 -0.042379 0.039 Uiso 1 1 calc R U . . .
H17B H -0.421978 -0.114946 0.007013 0.039 Uiso 1 1 calc R U . . .
C18 C -0.3170(2) -0.1697(2) -0.12651(15) 0.0293(4) Uani 1 1 d . . . . .
C19 C -0.3936(3) -0.1015(2) -0.19003(17) 0.0374(5) Uani 1 1 d . . . . .
H19 H -0.445183 -0.021326 -0.175948 0.045 Uiso 1 1 calc R U . . .
C20 C -0.3943(3) -0.1509(3) -0.27389(18) 0.0447(6) Uani 1 1 d . . . . .
H20 H -0.446920 -0.103304 -0.315766 0.054 Uiso 1 1 calc R U . . .
C21 C -0.3194(3) -0.2687(3) -0.29782(17) 0.0428(6) Uani 1 1 d . . . . .
C22 C -0.2430(3) -0.3362(2) -0.23432(17) 0.0394(5) Uani 1 1 d . . . . .
H22 H -0.191275 -0.416298 -0.248601 0.047 Uiso 1 1 calc R U . . .
C23 C -0.2417(2) -0.2877(2) -0.15007(16) 0.0328(5) Uani 1 1 d . . . . .
H23 H -0.189066 -0.335409 -0.108254 0.039 Uiso 1 1 calc R U . . .
C24 C -0.3227(4) -0.3214(3) -0.3891(2) 0.0638(9) Uani 1 1 d . . . . .
H24A H -0.276310 -0.406518 -0.389931 0.096 Uiso 1 1 calc R U . . .
H24B H -0.270217 -0.284748 -0.440584 0.096 Uiso 1 1 calc R U . . .
H24C H -0.423580 -0.306745 -0.395477 0.096 Uiso 1 1 calc R U . . .
O3 O 0.2535(2) -0.36303(19) 0.43137(14) 0.0549(5) Uani 1 1 d . . . . .
C27 C 0.3810(3) -0.3484(3) 0.3712(2) 0.0622(8) Uani 1 1 d . . . . .
H27A H 0.458293 -0.424204 0.364301 0.075 Uiso 1 1 calc R U . . .
H27B H 0.416046 -0.289658 0.397971 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2694(4) -0.3982(3) 0.5224(2) 0.0657(9) Uani 1 1 d . . . . .
H26A H 0.293840 -0.336348 0.553145 0.079 Uiso 1 1 calc R U . . .
H26B H 0.349568 -0.471749 0.520121 0.079 Uiso 1 1 calc R U . . .
C28 C 0.3492(4) -0.3083(5) 0.2793(3) 0.1003(16) Uani 1 1 d . . . . .
H28A H 0.437412 -0.298494 0.238320 0.150 Uiso 1 1 calc R U . . .
H28B H 0.315614 -0.367125 0.252664 0.150 Uiso 1 1 calc R U . . .
H28C H 0.273456 -0.232866 0.286263 0.150 Uiso 1 1 calc R U . . .
C25 C 0.1306(5) -0.4183(3) 0.5765(2) 0.0756(10) Uani 1 1 d . . . . .
H25A H 0.142136 -0.442599 0.639400 0.113 Uiso 1 1 calc R U . . .
H25B H 0.051704 -0.345073 0.579135 0.113 Uiso 1 1 calc R U . . .
H25C H 0.107305 -0.480165 0.546186 0.113 Uiso 1 1 calc R U . . .


_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 C7 2.0527(19) . ?
Pt1 N2 2.0574(16) . ?
Pt1 P2 2.2526(6) . ?
Pt1 P1 2.3549(5) . ?
P1 C2 1.817(3) . ?
P1 C1 1.818(2) . ?
P1 C3 1.819(2) . ?
P2 C4 1.806(3) . ?
P2 C5 1.811(3) . ?
P2 C6 1.821(3) . ?
O1 C7 1.236(2) . ?
O2 C16 1.236(3) . ?
N1 C7 1.357(3) . ?
N1 C16 1.407(3) . ?
N1 C8 1.470(3) . ?
N2 C16 1.340(3) . ?
N2 C17 1.456(3) . ?
C8 C9 1.508(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.389(3) . ?
C10 C11 1.381(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.387(3) . ?
C12 C15 1.509(4) . ?
C13 C14 1.384(4) . ?
C17 C18 1.512(3) . ?
C18 C23 1.389(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.385(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.387(4) . ?
C21 C24 1.510(4) . ?
C22 C23 1.388(3) . ?
O3 C26 1.401(4) . ?
O3 C27 1.409(3) . ?
C27 C28 1.467(5) . ?
C26 C25 1.488(5) . ?

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
C7 Pt1 N2 78.92(7) . . ?
C7 Pt1 P2 89.97(6) . . ?
N2 Pt1 P2 164.18(5) . . ?
C7 Pt1 P1 164.73(6) . . ?
N2 Pt1 P1 98.79(5) . . ?
P2 Pt1 P1 94.84(2) . . ?
C2 P1 C1 98.69(12) . . ?
C2 P1 C3 101.57(14) . . ?
C1 P1 C3 104.63(12) . . ?
C2 P1 Pt1 117.73(9) . . ?
C1 P1 Pt1 110.83(9) . . ?
C3 P1 Pt1 120.53(9) . . ?
C4 P2 C5 104.49(16) . . ?
C4 P2 C6 103.74(15) . . ?
C5 P2 C6 99.30(14) . . ?
C4 P2 Pt1 116.74(10) . . ?
C5 P2 Pt1 111.59(10) . . ?
C6 P2 Pt1 118.74(10) . . ?
C7 N1 C16 119.40(17) . . ?
C7 N1 C8 121.29(18) . . ?
C16 N1 C8 119.30(18) . . ?
C16 N2 C17 115.06(17) . . ?
C16 N2 Pt1 115.77(14) . . ?
C17 N2 Pt1 128.13(13) . . ?
O1 C7 N1 120.30(18) . . ?
O1 C7 Pt1 127.20(16) . . ?
N1 C7 Pt1 112.14(13) . . ?
N1 C8 C9 113.22(18) . . ?
C10 C9 C14 117.6(2) . . ?
C10 C9 C8 121.1(2) . . ?
C14 C9 C8 121.3(2) . . ?
C11 C10 C9 121.1(2) . . ?
C10 C11 C12 121.5(2) . . ?
C11 C12 C13 117.4(2) . . ?
C11 C12 C15 121.8(2) . . ?
C13 C12 C15 120.8(3) . . ?
C14 C13 C12 121.4(2) . . ?
C13 C14 C9 121.0(2) . . ?
O2 C16 N2 126.9(2) . . ?
O2 C16 N1 119.59(19) . . ?
N2 C16 N1 113.54(18) . . ?
N2 C17 C18 115.07(18) . . ?
C23 C18 C19 118.0(2) . . ?
C23 C18 C17 122.79(19) . . ?
C19 C18 C17 119.1(2) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 C21 121.8(2) . . ?
C22 C21 C20 117.5(2) . . ?
C22 C21 C24 121.4(3) . . ?
C20 C21 C24 121.1(3) . . ?
C21 C22 C23 121.1(2) . . ?
C22 C23 C18 121.1(2) . . ?
C26 O3 C27 115.2(2) . . ?
O3 C27 C28 110.0(3) . . ?
O3 C26 C25 109.8(3) . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_HYS155
_database_code_depnum_ccdc_archive 'CCDC 1922156'
loop_
_audit_author_name
_audit_author_address
'Soon W. Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 N2 O2 P2 Pt'
_chemical_formula_sum            'C36 H46 N2 O2 P2 Pt'
_chemical_formula_weight         795.78

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6581(9)
_cell_length_b                   17.404(2)
_cell_length_c                   22.735(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3425.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.00

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.223
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115527
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8492
_reflns_number_gt                7028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+0.8723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8492
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.23230(2) 0.30191(2) 0.76522(2) 0.03551(7) Uani 1 1 d . . . . .
P1 P 0.1658(2) 0.23067(10) 0.84842(8) 0.0459(4) Uani 1 1 d . . . . .
P2 P 0.31394(17) 0.19011(10) 0.72829(7) 0.0458(4) Uani 1 1 d . . . . .
O1 O 0.0807(5) 0.5226(2) 0.7381(2) 0.0534(11) Uani 1 1 d . . . . .
O2 O 0.3786(5) 0.3405(3) 0.6509(2) 0.0562(13) Uani 1 1 d . . . . .
N1 N 0.1467(5) 0.4088(3) 0.7848(2) 0.0397(12) Uani 1 1 d . . . . .
N2 N 0.2175(6) 0.4306(3) 0.6885(2) 0.0412(11) Uani 1 1 d . . . . .
C1 C 0.2688(11) 0.2518(4) 0.9171(3) 0.077(2) Uani 1 1 d . . . . .
H1A H 0.246178 0.304873 0.928816 0.092 Uiso 1 1 calc R U . . .
H1B H 0.229585 0.217905 0.948127 0.092 Uiso 1 1 calc R U . . .
C2 C 0.4413(11) 0.2420(6) 0.9128(4) 0.104(3) Uani 1 1 d . . . . .
H2A H 0.488357 0.254075 0.950382 0.156 Uiso 1 1 calc R U . . .
H2B H 0.465073 0.189342 0.902215 0.156 Uiso 1 1 calc R U . . .
H2C H 0.481682 0.276393 0.882886 0.156 Uiso 1 1 calc R U . . .
C3 C -0.0339(10) 0.2287(5) 0.8727(5) 0.091(3) Uani 1 1 d . . . . .
H3A H -0.044365 0.190539 0.904121 0.109 Uiso 1 1 calc R U . . .
H3B H -0.060280 0.279015 0.889280 0.109 Uiso 1 1 calc R U . . .
C4 C -0.1392(12) 0.2112(7) 0.8280(6) 0.131(5) Uani 1 1 d . . . . .
H4A H -0.243100 0.211180 0.843942 0.197 Uiso 1 1 calc R U . . .
H4B H -0.131692 0.249498 0.797105 0.197 Uiso 1 1 calc R U . . .
H4C H -0.115760 0.160929 0.811961 0.197 Uiso 1 1 calc R U . . .
C5 C 0.2124(10) 0.1311(4) 0.8340(3) 0.061(2) Uani 1 1 d . . . . .
H5AA H 0.253428 0.108361 0.870249 0.073 Uiso 0.71(9) 1 calc R U P A 1
H5AB H 0.116612 0.103836 0.824394 0.073 Uiso 0.71(9) 1 calc R U P A 1
H5BC H 0.309889 0.118701 0.853785 0.073 Uiso 0.29(9) 1 calc R U P A 2
H5BD H 0.131838 0.098678 0.851407 0.073 Uiso 0.29(9) 1 calc R U P A 2
C6 C 0.324(2) 0.1176(8) 0.7867(6) 0.067(4) Uani 0.649(14) 1 d . . P B 1
H6A H 0.304261 0.066797 0.769571 0.080 Uiso 0.649(14) 1 calc R U P B 1
H6B H 0.428026 0.117226 0.803309 0.080 Uiso 0.649(14) 1 calc R U P B 1
C7 C 0.525(2) 0.1862(15) 0.7197(12) 0.138(10) Uani 0.649(14) 1 d . . P B 1
H7A H 0.548077 0.157902 0.755960 0.166 Uiso 0.649(14) 1 calc R U P B 1
H7B H 0.528545 0.146462 0.689199 0.166 Uiso 0.649(14) 1 calc R U P B 1
C8 C 0.6311(16) 0.2072(9) 0.7131(9) 0.113(7) Uani 0.649(14) 1 d . . P B 1
H8A H 0.705642 0.165672 0.714125 0.169 Uiso 0.649(14) 1 calc R U P B 1
H8B H 0.635143 0.232385 0.675070 0.169 Uiso 0.649(14) 1 calc R U P B 1
H8C H 0.655232 0.244152 0.743732 0.169 Uiso 0.649(14) 1 calc R U P B 1
C9 C 0.238(3) 0.1642(12) 0.6596(9) 0.117(8) Uani 0.649(14) 1 d . . P B 1
H9A H 0.319898 0.172720 0.630752 0.141 Uiso 0.649(14) 1 calc R U P B 1
H9B H 0.219874 0.108653 0.661024 0.141 Uiso 0.649(14) 1 calc R U P B 1
C6A C 0.227(3) 0.1115(9) 0.7712(11) 0.045(5) Uani 0.351(14) 1 d . . P B 2
H6C H 0.124578 0.099797 0.755296 0.054 Uiso 0.351(14) 1 calc R U P B 2
H6D H 0.291078 0.065368 0.767215 0.054 Uiso 0.351(14) 1 calc R U P B 2
C7A C 0.482(3) 0.1797(14) 0.6847(11) 0.055(7) Uani 0.351(14) 1 d . . P B 2
H7C H 0.446232 0.173841 0.644133 0.066 Uiso 0.351(14) 1 calc R U P B 2
H7D H 0.535591 0.229329 0.686462 0.066 Uiso 0.351(14) 1 calc R U P B 2
C8A C 0.594(3) 0.1256(14) 0.6922(11) 0.084(10) Uani 0.351(14) 1 d . . P B 2
H8D H 0.673347 0.132381 0.662602 0.126 Uiso 0.351(14) 1 calc R U P B 2
H8E H 0.638887 0.130920 0.731017 0.126 Uiso 0.351(14) 1 calc R U P B 2
H8F H 0.548592 0.074850 0.688245 0.126 Uiso 0.351(14) 1 calc R U P B 2
C9A C 0.154(3) 0.1444(16) 0.6805(10) 0.055(7) Uani 0.351(14) 1 d . . P B 2
H9C H 0.194673 0.098068 0.661429 0.066 Uiso 0.351(14) 1 calc R U P B 2
H9D H 0.067542 0.129116 0.705640 0.066 Uiso 0.351(14) 1 calc R U P B 2
C10 C 0.0988(11) 0.1982(6) 0.6352(4) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.013441 0.190526 0.662241 0.135 Uiso 0.60(14) 1 calc R U P B 1
H10B H 0.075127 0.174017 0.597879 0.135 Uiso 0.60(14) 1 calc R U P B 1
H10C H 0.114959 0.252810 0.629282 0.135 Uiso 0.60(14) 1 calc R U P B 1
H10D H 0.025949 0.233884 0.652700 0.135 Uiso 0.40(14) 1 calc R U P B 2
H10E H 0.048298 0.169739 0.604011 0.135 Uiso 0.40(14) 1 calc R U P B 2
H10F H 0.185664 0.226487 0.619195 0.135 Uiso 0.40(14) 1 calc R U P B 2
C11 C 0.0764(7) 0.4332(4) 0.8405(3) 0.0460(16) Uani 1 1 d . . . . .
H11 H 0.110975 0.395228 0.870122 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1391(8) 0.5118(4) 0.8619(3) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.251057 0.510411 0.862606 0.093 Uiso 1 1 calc R U . . .
H12B H 0.100440 0.522218 0.901109 0.093 Uiso 1 1 calc R U . . .
H12C H 0.104917 0.551923 0.835274 0.093 Uiso 1 1 calc R U . . .
C13 C -0.1005(8) 0.4293(4) 0.8408(3) 0.0457(18) Uani 1 1 d . . . . .
C14 C -0.1828(7) 0.4175(4) 0.7893(3) 0.0440(16) Uani 1 1 d . . . . .
H14 H -0.129047 0.410945 0.753730 0.053 Uiso 1 1 calc R U . . .
C15 C -0.3438(7) 0.4152(4) 0.7892(3) 0.0495(17) Uani 1 1 d . . . . .
H15 H -0.396573 0.406392 0.753728 0.059 Uiso 1 1 calc R U . . .
C16 C -0.4259(8) 0.4253(4) 0.8396(3) 0.0468(18) Uani 1 1 d . . . . .
H16 H -0.534399 0.425665 0.838644 0.056 Uiso 1 1 calc R U . . .
C17 C -0.3480(8) 0.4352(4) 0.8925(3) 0.0487(18) Uani 1 1 d . . . . .
C18 C -0.4315(9) 0.4430(5) 0.9478(4) 0.063(2) Uani 1 1 d . . . . .
H18 H -0.540021 0.443819 0.947121 0.076 Uiso 1 1 calc R U . . .
C19 C -0.3582(11) 0.4490(5) 0.9996(4) 0.069(2) Uani 1 1 d . . . . .
H19 H -0.415019 0.455155 1.034494 0.083 Uiso 1 1 calc R U . . .
C20 C -0.1985(11) 0.4460(5) 1.0013(3) 0.070(2) Uani 1 1 d . . . . .
H20 H -0.148095 0.447992 1.037874 0.084 Uiso 1 1 calc R U . . .
C21 C -0.1109(9) 0.4402(5) 0.9504(3) 0.061(2) Uani 1 1 d . . . . .
H21 H -0.002516 0.439695 0.952810 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1836(8) 0.4350(4) 0.8955(3) 0.0443(17) Uani 1 1 d . . . . .
C23 C 0.1424(6) 0.4583(3) 0.7399(3) 0.0425(14) Uani 1 1 d . . . . .
C24 C 0.2185(8) 0.4778(3) 0.6338(3) 0.0490(16) Uani 1 1 d . . . . .
H24 H 0.138791 0.517836 0.639728 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3700(8) 0.5206(5) 0.6269(4) 0.076(2) Uani 1 1 d . . . . .
H25A H 0.387538 0.552500 0.661239 0.114 Uiso 1 1 calc R U . . .
H25B H 0.365670 0.552629 0.592067 0.114 Uiso 1 1 calc R U . . .
H25C H 0.453793 0.483891 0.623039 0.114 Uiso 1 1 calc R U . . .
C26 C 0.1656(7) 0.4315(3) 0.5811(3) 0.0441(15) Uani 1 1 d . . . . .
C27 C 0.2596(9) 0.4155(4) 0.5348(3) 0.0619(18) Uani 1 1 d . . . . .
H27 H 0.361229 0.434490 0.535298 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2115(10) 0.3719(4) 0.4865(3) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.280458 0.361820 0.455523 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0662(10) 0.3444(5) 0.4844(3) 0.067(2) Uani 1 1 d . . . . .
H29 H 0.035133 0.314802 0.451882 0.081 Uiso 1 1 calc R U . . .
C30 C -0.0399(8) 0.3592(4) 0.5298(3) 0.0496(17) Uani 1 1 d . . . . .
C31 C -0.1927(9) 0.3321(4) 0.5277(3) 0.065(2) Uani 1 1 d . . . . .
H31 H -0.224730 0.302479 0.495360 0.078 Uiso 1 1 calc R U . . .
C32 C -0.2949(9) 0.3476(4) 0.5713(3) 0.067(2) Uani 1 1 d . . . . .
H32 H -0.396541 0.328828 0.569176 0.081 Uiso 1 1 calc R U . . .
C33 C -0.2477(8) 0.3918(4) 0.6195(3) 0.0535(15) Uani 1 1 d . . . . .
H33 H -0.318621 0.403085 0.649571 0.064 Uiso 1 1 calc R U . . .
C34 C -0.0997(7) 0.4187(4) 0.6234(3) 0.0425(15) Uani 1 1 d . . . . .
H34 H -0.070171 0.447867 0.656330 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0096(7) 0.4034(4) 0.5787(3) 0.0403(14) Uani 1 1 d . . . . .
C36 C 0.2920(6) 0.3596(3) 0.6909(3) 0.0417(14) 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 C36 2.033(6) . ?
Pt1 N1 2.051(5) . ?
Pt1 P2 2.2339(17) . ?
Pt1 P1 2.3339(17) . ?
P1 C5 1.810(7) . ?
P1 C3 1.816(8) . ?
P1 C1 1.836(7) . ?
P2 C9 1.753(17) . ?
P2 C7A 1.77(2) . ?
P2 C6 1.834(13) . ?
P2 C6A 1.841(18) . ?
P2 C7 1.843(17) . ?
P2 C9A 1.93(3) . ?
O1 C23 1.240(7) . ?
O2 C36 1.224(7) . ?
N1 C23 1.337(8) . ?
N1 C11 1.466(8) . ?
N2 C36 1.394(7) . ?
N2 C23 1.422(8) . ?
N2 C24 1.490(7) . ?
C1 C2 1.507(12) . ?
C3 C4 1.398(14) . ?
C5 C6 1.463(15) . ?
C5 C6A 1.47(2) . ?
C7 C8 1.00(2) . ?
C9 C10 1.450(19) . ?
C7A C8A 1.36(3) . ?
C9A C10 1.47(3) . ?
C11 C13 1.533(10) . ?
C11 C12 1.550(9) . ?
C13 C14 1.386(9) . ?
C13 C22 1.440(10) . ?
C14 C15 1.395(8) . ?
C15 C16 1.359(10) . ?
C16 C17 1.389(10) . ?
C17 C22 1.425(9) . ?
C17 C18 1.456(10) . ?
C18 C19 1.342(11) . ?
C19 C20 1.385(11) . ?
C20 C21 1.386(11) . ?
C21 C22 1.402(9) . ?
C24 C26 1.514(9) . ?
C24 C25 1.517(9) . ?
C26 C27 1.360(9) . ?
C26 C35 1.437(8) . ?
C27 C28 1.398(10) . ?
C28 C29 1.346(11) . ?
C29 C30 1.406(10) . ?
C30 C31 1.405(9) . ?
C30 C35 1.419(9) . ?
C31 C32 1.356(10) . ?
C32 C33 1.400(9) . ?
C33 C34 1.367(9) . ?
C34 C35 1.413(8) . ?

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
C36 Pt1 N1 79.9(2) . . ?
C36 Pt1 P2 92.15(18) . . ?
N1 Pt1 P2 170.33(14) . . ?
C36 Pt1 P1 177.52(18) . . ?
N1 Pt1 P1 102.51(15) . . ?
P2 Pt1 P1 85.41(6) . . ?
C5 P1 C3 104.4(4) . . ?
C5 P1 C1 103.8(4) . . ?
C3 P1 C1 102.0(5) . . ?
C5 P1 Pt1 107.9(2) . . ?
C3 P1 Pt1 119.4(3) . . ?
C1 P1 Pt1 117.6(3) . . ?
C9 P2 C6 119.0(11) . . ?
C7A P2 C6A 123.8(10) . . ?
C9 P2 C7 105.7(10) . . ?
C6 P2 C7 90.4(11) . . ?
C7A P2 C9A 103.5(11) . . ?
C6A P2 C9A 72.5(11) . . ?
C9 P2 Pt1 116.0(6) . . ?
C7A P2 Pt1 124.0(9) . . ?
C6 P2 Pt1 110.0(4) . . ?
C6A P2 Pt1 108.6(6) . . ?
C7 P2 Pt1 112.7(9) . . ?
C9A P2 Pt1 110.1(9) . . ?
C23 N1 C11 117.4(5) . . ?
C23 N1 Pt1 115.4(4) . . ?
C11 N1 Pt1 126.8(4) . . ?
C36 N2 C23 118.7(5) . . ?
C36 N2 C24 121.2(5) . . ?
C23 N2 C24 120.1(5) . . ?
C2 C1 P1 113.7(6) . . ?
C4 C3 P1 113.8(8) . . ?
C6 C5 P1 115.7(7) . . ?
C6A C5 P1 114.6(8) . . ?
C5 C6 P2 113.1(8) . . ?
C8 C7 P2 156(3) . . ?
C10 C9 P2 123.2(12) . . ?
C5 C6A P2 112.2(12) . . ?
C8A C7A P2 125.8(19) . . ?
C10 C9A P2 111.4(14) . . ?
N1 C11 C13 114.0(5) . . ?
N1 C11 C12 112.4(6) . . ?
C13 C11 C12 112.7(5) . . ?
C14 C13 C22 118.8(6) . . ?
C14 C13 C11 121.1(6) . . ?
C22 C13 C11 120.0(6) . . ?
C13 C14 C15 121.3(7) . . ?
C16 C15 C14 121.2(7) . . ?
C15 C16 C17 119.5(6) . . ?
C16 C17 C22 121.7(7) . . ?
C16 C17 C18 121.2(7) . . ?
C22 C17 C18 117.1(7) . . ?
C19 C18 C17 122.0(8) . . ?
C18 C19 C20 119.6(8) . . ?
C19 C20 C21 121.7(8) . . ?
C20 C21 C22 120.2(7) . . ?
C21 C22 C17 119.4(7) . . ?
C21 C22 C13 123.3(7) . . ?
C17 C22 C13 117.3(7) . . ?
O1 C23 N1 128.2(6) . . ?
O1 C23 N2 118.5(6) . . ?
N1 C23 N2 113.3(5) . . ?
N2 C24 C26 111.4(5) . . ?
N2 C24 C25 111.2(6) . . ?
C26 C24 C25 116.2(6) . . ?
C27 C26 C35 117.6(6) . . ?
C27 C26 C24 122.7(6) . . ?
C35 C26 C24 119.7(5) . . ?
C26 C27 C28 122.7(7) . . ?
C29 C28 C27 120.0(7) . . ?
C28 C29 C30 121.3(8) . . ?
C31 C30 C29 121.9(7) . . ?
C31 C30 C35 119.6(6) . . ?
C29 C30 C35 118.5(7) . . ?
C32 C31 C30 121.5(7) . . ?
C31 C32 C33 119.4(7) . . ?
C34 C33 C32 120.8(6) . . ?
C33 C34 C35 121.1(6) . . ?
C34 C35 C30 117.6(6) . . ?
C34 C35 C26 122.6(6) . . ?
C30 C35 C26 119.9(6) . . ?
O2 C36 N2 119.7(5) . . ?
O2 C36 Pt1 129.7(5) . . ?
N2 C36 Pt1 110.6(4) . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_HYS218
_database_code_depnum_ccdc_archive 'CCDC 1922157'
loop_
_audit_author_name
_audit_author_address
'Soon W. Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 N2 O2 P2 Pt'
_chemical_formula_sum            'C36 H46 N2 O2 P2 Pt'
_chemical_formula_weight         795.78

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6475(3)
_cell_length_b                   17.3751(7)
_cell_length_c                   22.7043(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3411.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9425
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.241
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115054
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8505
_reflns_number_gt                7108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.6456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8505
_refine_ls_number_parameters     436
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.76764(2) 0.80189(2) 0.76520(2) 0.03603(6) Uani 1 1 d . . . . .
P1 P 0.83424(19) 0.73056(9) 0.84835(7) 0.0462(4) Uani 1 1 d D . . . .
P2 P 0.68587(15) 0.69008(9) 0.72835(7) 0.0461(3) Uani 1 1 d D . . . .
O1 O 0.9191(4) 1.0225(2) 0.7380(2) 0.0537(10) Uani 1 1 d . . . . .
O2 O 0.6215(4) 0.8404(2) 0.6508(2) 0.0569(12) Uani 1 1 d . . . . .
N1 N 0.8523(5) 0.9093(3) 0.7850(2) 0.0407(11) Uani 1 1 d . . . . .
N2 N 0.7821(5) 0.9306(2) 0.68870(19) 0.0412(11) Uani 1 1 d . . . . .
C1 C 0.7297(10) 0.7519(4) 0.9171(3) 0.078(2) Uani 1 1 d . . . . .
H1A H 0.769147 0.718027 0.948236 0.094 Uiso 1 1 calc R U . . .
H1B H 0.752400 0.805018 0.928762 0.094 Uiso 1 1 calc R U . . .
C2 C 0.5577(11) 0.7422(5) 0.9133(4) 0.106(3) Uani 1 1 d . . . . .
H2A H 0.511437 0.754452 0.951105 0.158 Uiso 1 1 calc R U . . .
H2B H 0.516786 0.776538 0.883448 0.158 Uiso 1 1 calc R U . . .
H2C H 0.533559 0.689407 0.902953 0.158 Uiso 1 1 calc R U . . .
C3B C 1.045(3) 0.723(3) 0.8529(17) 0.071(5) Uani 0.275(14) 1 d D . P A 2
H3BA H 1.079315 0.693974 0.818064 0.085 Uiso 0.275(14) 1 calc R U P A 2
H3BB H 1.086972 0.774831 0.849107 0.085 Uiso 0.275(14) 1 calc R U P A 2
C4 C 1.1440(11) 0.7131(6) 0.8266(5) 0.083(4) Uani 0.725(14) 1 d D . P A 1
H4A H 1.248914 0.713189 0.841681 0.124 Uiso 0.725(14) 1 calc R U P A 1
H4B H 1.120461 0.662911 0.810165 0.124 Uiso 0.725(14) 1 calc R U P A 1
H4C H 1.133978 0.751973 0.796183 0.124 Uiso 0.725(14) 1 calc R U P A 1
C5 C 0.7880(9) 0.6308(3) 0.8340(3) 0.0620(19) Uani 1 1 d D . . . .
H5BA H 0.881233 0.604151 0.820265 0.074 Uiso 0.448(11) 1 calc R U P B 2
H5BB H 0.754683 0.606256 0.870701 0.074 Uiso 0.448(11) 1 calc R U P B 2
H5A H 0.788998 0.593841 0.864212 0.074 Uiso 0.552(11) 1 calc R U P B 1
C6B C 0.6649(17) 0.6223(10) 0.7894(7) 0.051(5) Uani 0.448(11) 1 d D . P B 2
H6BA H 0.564270 0.630317 0.808210 0.062 Uiso 0.448(11) 1 calc R U P B 2
H6BB H 0.667012 0.569658 0.773845 0.062 Uiso 0.448(11) 1 calc R U P B 2
C7 C 0.5063(14) 0.6832(13) 0.6888(7) 0.092(4) Uani 0.552(11) 1 d D . P B 1
H7A H 0.520407 0.711039 0.651626 0.110 Uiso 0.552(11) 1 calc R U P B 1
H7B H 0.492050 0.628898 0.678612 0.110 Uiso 0.552(11) 1 calc R U P B 1
C8 C 0.3677(14) 0.7087(8) 0.7130(8) 0.098(6) Uani 0.552(11) 1 d D . P B 1
H8A H 0.284552 0.700495 0.684990 0.147 Uiso 0.552(11) 1 calc R U P B 1
H8B H 0.375463 0.763095 0.722050 0.147 Uiso 0.552(11) 1 calc R U P B 1
H8C H 0.346254 0.680168 0.748811 0.147 Uiso 0.552(11) 1 calc R U P B 1
C9B C 0.749(2) 0.6713(10) 0.6538(8) 0.070(5) Uani 0.448(11) 1 d . . P B 2
H9BA H 0.744079 0.615505 0.647637 0.084 Uiso 0.448(11) 1 calc R U P B 2
H9BB H 0.672545 0.694518 0.627227 0.084 Uiso 0.448(11) 1 calc R U P B 2
C10 C 0.9016(10) 0.6973(5) 0.6351(4) 0.089(2) Uani 1 1 d . . . . .
H10D H 0.919659 0.681478 0.594671 0.133 Uiso 0.275(14) 1 calc R U P A 2
H10E H 0.979800 0.674766 0.660370 0.133 Uiso 0.275(14) 1 calc R U P A 2
H10F H 0.906900 0.752971 0.637687 0.133 Uiso 0.275(14) 1 calc R U P A 2
H10A H 0.942493 0.667020 0.602727 0.133 Uiso 0.725(14) 1 calc R U P A 1
H10B H 0.985250 0.725142 0.653949 0.133 Uiso 0.725(14) 1 calc R U P A 1
H10C H 0.826006 0.733618 0.620087 0.133 Uiso 0.725(14) 1 calc R U P A 1
C11 C 0.9242(7) 0.9329(3) 0.8406(3) 0.0468(15) Uani 1 1 d . . . . .
H11 H 0.889996 0.894708 0.870144 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8621(7) 1.0116(4) 0.8626(3) 0.0592(18) Uani 1 1 d . . . . .
H12A H 0.912550 1.025061 0.899322 0.089 Uiso 1 1 calc R U . . .
H12B H 0.883598 1.050921 0.833336 0.089 Uiso 1 1 calc R U . . .
H12C H 0.751365 1.008135 0.868815 0.089 Uiso 1 1 calc R U . . .
C13 C 1.1002(7) 0.9289(4) 0.8404(3) 0.0433(16) Uani 1 1 d . . . . .
C14 C 1.1819(6) 0.9175(3) 0.7896(3) 0.0451(15) Uani 1 1 d . . . . .
H14 H 1.127846 0.910953 0.754021 0.054 Uiso 1 1 calc R U . . .
C15 C 1.3438(7) 0.9154(4) 0.7891(3) 0.0503(16) Uani 1 1 d . . . . .
H15 H 1.396217 0.906807 0.753398 0.060 Uiso 1 1 calc R U . . .
C16 C 1.4259(7) 0.9256(4) 0.8393(3) 0.0504(17) Uani 1 1 d . . . . .
H16 H 1.534557 0.926207 0.838037 0.060 Uiso 1 1 calc R U . . .
C17 C 1.3494(7) 0.9354(4) 0.8933(3) 0.0476(16) Uani 1 1 d . . . . .
C18 C 1.4321(8) 0.9429(4) 0.9472(3) 0.0590(19) Uani 1 1 d . . . . .
H18 H 1.540754 0.943709 0.946480 0.071 Uiso 1 1 calc R U . . .
C19 C 1.3586(10) 0.9489(5) 0.9993(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 1.415765 0.955049 1.034148 0.085 Uiso 1 1 calc R U . . .
C20 C 1.1983(10) 0.9460(4) 1.0014(3) 0.070(2) Uani 1 1 d . . . . .
H20 H 1.148005 0.948019 1.038082 0.083 Uiso 1 1 calc R U . . .
C21 C 1.1123(9) 0.9403(4) 0.9509(3) 0.061(2) Uani 1 1 d . . . . .
H21 H 1.003822 0.939545 0.953321 0.073 Uiso 1 1 calc R U . . .
C22 C 1.1853(7) 0.9355(3) 0.8948(3) 0.0439(16) Uani 1 1 d . . . . .
C23 C 0.8572(6) 0.9578(3) 0.7394(3) 0.0437(14) Uani 1 1 d . . . . .
C24 C 0.7827(7) 0.9782(3) 0.6344(3) 0.0495(15) Uani 1 1 d . . . . .
H24 H 0.862369 1.018362 0.640460 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6293(8) 1.0204(4) 0.6274(4) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.631714 1.051183 0.591798 0.117 Uiso 1 1 calc R U . . .
H25B H 0.545845 0.983231 0.624866 0.117 Uiso 1 1 calc R U . . .
H25C H 0.612602 1.053646 0.661158 0.117 Uiso 1 1 calc R U . . .
C26 C 0.8343(7) 0.9316(3) 0.5811(3) 0.0460(15) Uani 1 1 d . . . . .
C27 C 0.7407(8) 0.9156(4) 0.5347(3) 0.0632(16) Uani 1 1 d . . . . .
H27 H 0.639047 0.934773 0.535203 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7876(9) 0.8723(4) 0.4869(3) 0.070(2) Uani 1 1 d . . . . .
H28 H 0.717923 0.862340 0.456075 0.083 Uiso 1 1 calc R U . . .
C29 C 0.9332(10) 0.8443(4) 0.4842(3) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.963987 0.814648 0.451621 0.081 Uiso 1 1 calc R U . . .
C30 C 1.0398(7) 0.8595(4) 0.5302(3) 0.0504(16) Uani 1 1 d . . . . .
C31 C 1.1937(8) 0.8323(4) 0.5278(3) 0.0652(19) Uani 1 1 d . . . . .
H31 H 1.226071 0.802737 0.495392 0.078 Uiso 1 1 calc R U . . .
C32 C 1.2946(8) 0.8479(4) 0.5713(3) 0.0657(19) Uani 1 1 d . . . . .
H32 H 1.396394 0.829116 0.569157 0.079 Uiso 1 1 calc R U . . .
C33 C 1.2483(8) 0.8921(3) 0.6195(2) 0.0541(14) Uani 1 1 d . . . . .
H33 H 1.319599 0.903114 0.649559 0.065 Uiso 1 1 calc R U . . .
C34 C 1.1008(7) 0.9194(3) 0.6235(3) 0.0432(14) Uani 1 1 d . . . . .
H34 H 1.071810 0.949113 0.656288 0.052 Uiso 1 1 calc R U . . .
C35 C 0.9912(6) 0.9034(3) 0.5790(2) 0.0419(13) Uani 1 1 d . . . . .
C36 C 0.7083(6) 0.8596(3) 0.6907(3) 0.0422(13) Uani 1 1 d . . . . .
C37 C 0.4766(19) 0.6828(16) 0.7265(9) 0.092(4) Uani 0.448(11) 1 d D . P B 2
H37A H 0.442109 0.675877 0.767290 0.110 Uiso 0.448(11) 1 calc R U P B 2
H37B H 0.437313 0.732859 0.713521 0.110 Uiso 0.448(11) 1 calc R U P B 2
C38 C 0.404(2) 0.6293(13) 0.6943(10) 0.129(10) Uani 0.448(11) 1 d D . P B 2
H38A H 0.467822 0.615907 0.660554 0.193 Uiso 0.448(11) 1 calc R U P B 2
H38B H 0.305862 0.649358 0.680725 0.193 Uiso 0.448(11) 1 calc R U P B 2
H38C H 0.386832 0.583764 0.718094 0.193 Uiso 0.448(11) 1 calc R U P B 2
C9A C 0.827(2) 0.6460(8) 0.6781(6) 0.076(5) Uani 0.552(11) 1 d . . P B 1
H9AA H 0.908871 0.622212 0.701979 0.091 Uiso 0.552(11) 1 calc R U P B 1
H9AB H 0.775494 0.604687 0.656441 0.091 Uiso 0.552(11) 1 calc R U P B 1
C6A C 0.750(3) 0.6105(7) 0.7750(6) 0.078(6) Uani 0.552(11) 1 d D . P B 1
H6AA H 0.668354 0.571514 0.776021 0.093 Uiso 0.552(11) 1 calc R U P B 1
H6AB H 0.841277 0.586888 0.756813 0.093 Uiso 0.552(11) 1 calc R U P B 1
C6 C 1.124(3) 0.686(2) 0.9065(16) 0.126(19) Uani 0.275(14) 1 d D . P A 2
H6A H 1.097956 0.714616 0.941664 0.189 Uiso 0.275(14) 1 calc R U P A 2
H6B H 1.235016 0.685956 0.900907 0.189 Uiso 0.275(14) 1 calc R U P A 2
H6C H 1.088158 0.633018 0.910777 0.189 Uiso 0.275(14) 1 calc R U P A 2
C3A C 1.0311(12) 0.7308(10) 0.8768(6) 0.071(5) Uani 0.725(14) 1 d D . P A 1
H3AA H 1.054991 0.781238 0.893818 0.085 Uiso 0.725(14) 1 calc R U P A 1
H3AB H 1.041438 0.691940 0.907837 0.085 Uiso 0.725(14) 1 calc R U P 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 C36 2.032(6) . ?
Pt1 N1 2.055(4) . ?
Pt1 P2 2.2302(16) . ?
Pt1 P1 2.3304(16) . ?
P1 C5 1.809(6) . ?
P1 C3A 1.821(10) . ?
P1 C3B 1.83(2) . ?
P1 C1 1.842(7) . ?
P2 C7 1.797(12) . ?
P2 C9B 1.807(18) . ?
P2 C37 1.815(16) . ?
P2 C6B 1.828(15) . ?
P2 C6A 1.829(11) . ?
P2 C9A 1.840(15) . ?
O1 C23 1.244(6) . ?
O2 C36 1.224(7) . ?
N1 C23 1.336(7) . ?
N1 C11 1.464(7) . ?
N2 C36 1.389(7) . ?
N2 C23 1.403(7) . ?
N2 C24 1.484(7) . ?
C1 C2 1.500(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3B C6 1.54(3) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C4 C3A 1.531(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C6A 1.421(12) . ?
C5 C6B 1.476(15) . ?
C5 H5BA 0.9800 . ?
C5 H5BB 0.9800 . ?
C5 H5A 0.9400 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C7 C8 1.391(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9B C10 1.461(19) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C10 C9A 1.470(15) . ?
C10 H10D 0.9700 . ?
C10 H10E 0.9700 . ?
C10 H10F 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C13 1.524(9) . ?
C11 C12 1.552(8) . ?
C11 H11 0.9900 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.366(8) . ?
C13 C22 1.443(9) . ?
C14 C15 1.401(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.356(9) . ?
C15 H15 0.9400 . ?
C16 C17 1.402(9) . ?
C16 H16 0.9400 . ?
C17 C22 1.420(8) . ?
C17 C18 1.425(9) . ?
C18 C19 1.345(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(10) . ?
C19 H19 0.9400 . ?
C20 C21 1.371(10) . ?
C20 H20 0.9400 . ?
C21 C22 1.423(9) . ?
C21 H21 0.9400 . ?
C24 C26 1.523(8) . ?
C24 C25 1.525(8) . ?
C24 H24 0.9900 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.357(8) . ?
C26 C35 1.443(8) . ?
C27 C28 1.382(9) . ?
C27 H27 0.9400 . ?
C28 C29 1.351(10) . ?
C28 H28 0.9400 . ?
C29 C30 1.417(9) . ?
C29 H29 0.9400 . ?
C30 C35 1.411(8) . ?
C30 C31 1.414(9) . ?
C31 C32 1.345(9) . ?
C31 H31 0.9400 . ?
C32 C33 1.396(8) . ?
C32 H32 0.9400 . ?
C33 C34 1.363(8) . ?
C33 H33 0.9400 . ?
C34 C35 1.412(8) . ?
C34 H34 0.9400 . ?
C37 C38 1.34(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 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
C36 Pt1 N1 79.9(2) . . ?
C36 Pt1 P2 92.16(16) . . ?
N1 Pt1 P2 170.52(14) . . ?
C36 Pt1 P1 177.45(16) . . ?
N1 Pt1 P1 102.57(14) . . ?
P2 Pt1 P1 85.35(5) . . ?
C5 P1 C3A 105.8(6) . . ?
C5 P1 C3B 99.1(19) . . ?
C5 P1 C1 103.7(3) . . ?
C3A P1 C1 99.1(5) . . ?
C3B P1 C1 117.1(13) . . ?
C5 P1 Pt1 108.0(2) . . ?
C3A P1 Pt1 121.1(5) . . ?
C3B P1 Pt1 109.4(14) . . ?
C1 P1 Pt1 117.3(3) . . ?
C9B P2 C37 105.4(8) . . ?
C9B P2 C6B 128.5(9) . . ?
C37 P2 C6B 82.7(10) . . ?
C7 P2 C6A 120.2(10) . . ?
C7 P2 C9A 103.7(8) . . ?
C6A P2 C9A 80.9(8) . . ?
C7 P2 Pt1 121.3(7) . . ?
C9B P2 Pt1 114.4(5) . . ?
C37 P2 Pt1 112.7(8) . . ?
C6B P2 Pt1 108.0(5) . . ?
C6A P2 Pt1 110.2(4) . . ?
C9A P2 Pt1 112.6(5) . . ?
C23 N1 C11 118.5(5) . . ?
C23 N1 Pt1 114.5(4) . . ?
C11 N1 Pt1 126.5(4) . . ?
C36 N2 C23 119.0(4) . . ?
C36 N2 C24 121.6(5) . . ?
C23 N2 C24 119.4(5) . . ?
C2 C1 P1 114.5(6) . . ?
C2 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C3B P1 121(3) . . ?
C6 C3B H3BA 107.0 . . ?
P1 C3B H3BA 107.0 . . ?
C6 C3B H3BB 107.0 . . ?
P1 C3B H3BB 107.0 . . ?
H3BA C3B H3BB 106.8 . . ?
C3A C4 H4A 109.5 . . ?
C3A C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3A C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6A C5 P1 117.3(6) . . ?
C6B C5 P1 112.3(8) . . ?
C6B C5 H5BA 109.2 . . ?
P1 C5 H5BA 109.2 . . ?
C6B C5 H5BB 109.2 . . ?
P1 C5 H5BB 109.2 . . ?
H5BA C5 H5BB 107.9 . . ?
C6A C5 H5A 121.4 . . ?
P1 C5 H5A 121.4 . . ?
C5 C6B P2 112.6(9) . . ?
C5 C6B H6BA 109.1 . . ?
P2 C6B H6BA 109.1 . . ?
C5 C6B H6BB 109.1 . . ?
P2 C6B H6BB 109.1 . . ?
H6BA C6B H6BB 107.8 . . ?
C8 C7 P2 121.8(12) . . ?
C8 C7 H7A 106.9 . . ?
P2 C7 H7A 106.9 . . ?
C8 C7 H7B 106.9 . . ?
P2 C7 H7B 106.9 . . ?
H7A C7 H7B 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9B P2 119.3(11) . . ?
C10 C9B H9BA 107.5 . . ?
P2 C9B H9BA 107.5 . . ?
C10 C9B H9BB 107.5 . . ?
P2 C9B H9BB 107.5 . . ?
H9BA C9B H9BB 107.0 . . ?
C9B C10 H10D 109.5 . . ?
C9B C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C9B C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9A C10 H10A 109.5 . . ?
C9A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C13 114.1(5) . . ?
N1 C11 C12 112.2(5) . . ?
C13 C11 C12 112.8(5) . . ?
N1 C11 H11 105.6 . . ?
C13 C11 H11 105.6 . . ?
C12 C11 H11 105.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C22 118.1(6) . . ?
C14 C13 C11 121.7(6) . . ?
C22 C13 C11 120.2(5) . . ?
C13 C14 C15 121.8(7) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C22 119.6(7) . . ?
C16 C17 C18 121.7(6) . . ?
C22 C17 C18 118.7(7) . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 121.0(8) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.8(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 117.7(7) . . ?
C17 C22 C13 119.2(6) . . ?
C21 C22 C13 123.0(6) . . ?
O1 C23 N1 127.1(6) . . ?
O1 C23 N2 118.8(6) . . ?
N1 C23 N2 114.1(5) . . ?
N2 C24 C26 111.4(4) . . ?
N2 C24 C25 110.6(5) . . ?
C26 C24 C25 115.3(6) . . ?
N2 C24 H24 106.3 . . ?
C26 C24 H24 106.3 . . ?
C25 C24 H24 106.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C35 117.8(6) . . ?
C27 C26 C24 123.5(6) . . ?
C35 C26 C24 118.7(5) . . ?
C26 C27 C28 123.1(7) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.4(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C35 C30 C31 119.4(6) . . ?
C35 C30 C29 119.1(6) . . ?
C31 C30 C29 121.5(7) . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.0(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 118.0(5) . . ?
C30 C35 C26 119.2(5) . . ?
C34 C35 C26 122.8(6) . . ?
O2 C36 N2 120.0(5) . . ?
O2 C36 Pt1 129.6(4) . . ?
N2 C36 Pt1 110.4(4) . . ?
C38 C37 P2 121.8(18) . . ?
C38 C37 H37A 106.9 . . ?
P2 C37 H37A 106.9 . . ?
C38 C37 H37B 106.9 . . ?
P2 C37 H37B 106.9 . . ?
H37A C37 H37B 106.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C9A P2 116.8(10) . . ?
C10 C9A H9AA 108.1 . . ?
P2 C9A H9AA 108.1 . . ?
C10 C9A H9AB 108.1 . . ?
P2 C9A H9AB 108.1 . . ?
H9AA C9A H9AB 107.3 . . ?
C5 C6A P2 115.4(8) . . ?
C5 C6A H6AA 108.4 . . ?
P2 C6A H6AA 108.4 . . ?
C5 C6A H6AB 108.4 . . ?
P2 C6A H6AB 108.4 . . ?
H6AA C6A H6AB 107.5 . . ?
C3B C6 H6A 109.5 . . ?
C3B C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3B C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3A P1 109.4(8) . . ?
C4 C3A H3AA 109.8 . . ?
P1 C3A H3AA 109.8 . . ?
C4 C3A H3AB 109.8 . . ?
P1 C3A H3AB 109.8 . . ?
H3AA C3A H3AB 108.3 . . ?

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
C5 P1 C1 C2 -60.5(6) . . . . ?
C3A P1 C1 C2 -169.3(8) . . . . ?
C3B P1 C1 C2 -168(2) . . . . ?
Pt1 P1 C1 C2 58.5(6) . . . . ?
C5 P1 C3B C6 -73(4) . . . . ?
C1 P1 C3B C6 37(5) . . . . ?
Pt1 P1 C3B C6 174(3) . . . . ?
C3A P1 C5 C6A -119.8(12) . . . . ?
C1 P1 C5 C6A 136.5(12) . . . . ?
Pt1 P1 C5 C6A 11.3(12) . . . . ?
C3B P1 C5 C6B -138.9(14) . . . . ?
C1 P1 C5 C6B 100.1(8) . . . . ?
Pt1 P1 C5 C6B -25.0(8) . . . . ?
P1 C5 C6B P2 40.6(12) . . . . ?
C9B P2 C6B C5 106.5(13) . . . . ?
C37 P2 C6B C5 -149.6(13) . . . . ?
Pt1 P2 C6B C5 -38.1(11) . . . . ?
C6A P2 C7 C8 90.7(19) . . . . ?
C9A P2 C7 C8 178.1(17) . . . . ?
Pt1 P2 C7 C8 -54.3(19) . . . . ?
C37 P2 C9B C10 159.5(16) . . . . ?
C6B P2 C9B C10 -107.5(13) . . . . ?
Pt1 P2 C9B C10 35.2(15) . . . . ?
C23 N1 C11 C13 -75.6(7) . . . . ?
Pt1 N1 C11 C13 95.5(5) . . . . ?
C23 N1 C11 C12 54.2(6) . . . . ?
Pt1 N1 C11 C12 -134.7(4) . . . . ?
N1 C11 C13 C14 11.0(9) . . . . ?
C12 C11 C13 C14 -118.5(7) . . . . ?
N1 C11 C13 C22 -167.7(6) . . . . ?
C12 C11 C13 C22 62.8(8) . . . . ?
C22 C13 C14 C15 -2.7(10) . . . . ?
C11 C13 C14 C15 178.6(6) . . . . ?
C13 C14 C15 C16 -0.8(12) . . . . ?
C14 C15 C16 C17 2.7(11) . . . . ?
C15 C16 C17 C22 -0.9(11) . . . . ?
C15 C16 C17 C18 177.3(7) . . . . ?
C16 C17 C18 C19 -177.1(7) . . . . ?
C22 C17 C18 C19 1.0(12) . . . . ?
C17 C18 C19 C20 1.5(13) . . . . ?
C18 C19 C20 C21 -2.7(15) . . . . ?
C19 C20 C21 C22 1.4(13) . . . . ?
C16 C17 C22 C21 175.8(6) . . . . ?
C18 C17 C22 C21 -2.3(11) . . . . ?
C16 C17 C22 C13 -2.6(11) . . . . ?
C18 C17 C22 C13 179.2(6) . . . . ?
C20 C21 C22 C17 1.2(11) . . . . ?
C20 C21 C22 C13 179.6(7) . . . . ?
C14 C13 C22 C17 4.4(10) . . . . ?
C11 C13 C22 C17 -176.9(6) . . . . ?
C14 C13 C22 C21 -174.0(6) . . . . ?
C11 C13 C22 C21 4.6(10) . . . . ?
C11 N1 C23 O1 1.0(8) . . . . ?
Pt1 N1 C23 O1 -171.1(4) . . . . ?
C11 N1 C23 N2 -178.6(4) . . . . ?
Pt1 N1 C23 N2 9.2(6) . . . . ?
C36 N2 C23 O1 -177.8(5) . . . . ?
C24 N2 C23 O1 1.8(7) . . . . ?
C36 N2 C23 N1 1.9(7) . . . . ?
C24 N2 C23 N1 -178.4(4) . . . . ?
C36 N2 C24 C26 -50.7(7) . . . . ?
C23 N2 C24 C26 129.6(5) . . . . ?
C36 N2 C24 C25 78.9(7) . . . . ?
C23 N2 C24 C25 -100.8(6) . . . . ?
N2 C24 C26 C27 114.8(6) . . . . ?
C25 C24 C26 C27 -12.3(8) . . . . ?
N2 C24 C26 C35 -65.8(7) . . . . ?
C25 C24 C26 C35 167.1(5) . . . . ?
C35 C26 C27 C28 1.6(9) . . . . ?
C24 C26 C27 C28 -179.0(6) . . . . ?
C26 C27 C28 C29 -0.7(10) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C28 C29 C30 C35 0.7(10) . . . . ?
C28 C29 C30 C31 -178.7(6) . . . . ?
C35 C30 C31 C32 -0.4(10) . . . . ?
C29 C30 C31 C32 179.0(6) . . . . ?
C30 C31 C32 C33 -0.4(10) . . . . ?
C31 C32 C33 C34 0.5(10) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C31 C30 C35 C34 1.0(8) . . . . ?
C29 C30 C35 C34 -178.4(6) . . . . ?
C31 C30 C35 C26 179.6(6) . . . . ?
C29 C30 C35 C26 0.2(9) . . . . ?
C33 C34 C35 C30 -0.9(9) . . . . ?
C33 C34 C35 C26 -179.4(5) . . . . ?
C27 C26 C35 C30 -1.3(8) . . . . ?
C24 C26 C35 C30 179.3(5) . . . . ?
C27 C26 C35 C34 177.2(5) . . . . ?
C24 C26 C35 C34 -2.2(8) . . . . ?
C23 N2 C36 O2 168.0(5) . . . . ?
C24 N2 C36 O2 -11.6(8) . . . . ?
C23 N2 C36 Pt1 -11.8(6) . . . . ?
C24 N2 C36 Pt1 168.5(4) . . . . ?
C9B P2 C37 C38 39(2) . . . . ?
C6B P2 C37 C38 -89(2) . . . . ?
Pt1 P2 C37 C38 164(2) . . . . ?
C7 P2 C9A C10 88.5(15) . . . . ?
C6A P2 C9A C10 -152.5(14) . . . . ?
Pt1 P2 C9A C10 -44.3(14) . . . . ?
P1 C5 C6A P2 -21.2(19) . . . . ?
C7 P2 C6A C5 -127.0(13) . . . . ?
C9A P2 C6A C5 132.3(15) . . . . ?
Pt1 P2 C6A C5 21.5(17) . . . . ?
C5 P1 C3A C4 72.3(11) . . . . ?
C1 P1 C3A C4 179.4(10) . . . . ?
Pt1 P1 C3A C4 -50.8(12) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_HYS128
_database_code_depnum_ccdc_archive 'CCDC 1922158'
loop_
_audit_author_name
_audit_author_address
'Soon W. Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 F4 N2 O2 P2 Pt'
_chemical_formula_sum            'C20 H24 F4 N2 O2 P2 Pt'
_chemical_formula_weight         657.44

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.3247(6)
_cell_length_b                   10.1709(3)
_cell_length_c                   23.0532(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4765.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.27

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.073
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            192681
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         32.191
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.711
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.711
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.706
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11870
_reflns_number_gt                10803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.700
_reflns_Friedel_fraction_full    0.992

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+2.2433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4851 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11870
_refine_ls_number_parameters     559
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.60012(2) 0.19578(2) 0.71170(2) 0.02582(5) Uani 1 1 d . . . . .
Pt2 Pt 0.15283(2) -0.29911(2) 0.44199(2) 0.02538(5) Uani 1 1 d . . . . .
P1 P 0.58264(7) 0.40633(15) 0.68385(8) 0.0319(3) Uani 1 1 d . . . . .
P2 P 0.69385(8) 0.23585(18) 0.75204(10) 0.0457(4) Uani 1 1 d . . . . .
P3 P 0.15580(7) -0.09014(16) 0.47764(10) 0.0378(4) Uani 1 1 d . . . . .
P4 P 0.08025(6) -0.25350(16) 0.36377(9) 0.0372(4) Uani 1 1 d . . . . .
F1 F 0.40437(15) 0.0668(4) 0.6758(2) 0.0491(11) Uani 1 1 d . . . . .
F2 F 0.54523(17) -0.2166(4) 0.5901(2) 0.0519(11) Uani 1 1 d . . . . .
F3 F 0.6743(2) -0.2012(4) 0.7360(3) 0.0677(14) Uani 1 1 d . . . . .
F4 F 0.5692(2) 0.0854(5) 0.8691(2) 0.0789(16) Uani 1 1 d . . . . .
F5 F 0.35029(18) -0.4500(5) 0.4481(3) 0.0804(16) Uani 1 1 d . . . . .
F6 F 0.2245(2) -0.6406(6) 0.6008(3) 0.0882(18) Uani 1 1 d . . . . .
F7 F 0.04432(17) -0.5478(4) 0.4708(2) 0.0585(11) Uani 1 1 d . . . . .
F8 F 0.18633(19) -0.6255(5) 0.3103(2) 0.0716(15) Uani 1 1 d . . . . .
O1 O 0.5077(2) 0.1845(4) 0.6107(2) 0.0406(11) Uani 1 1 d . . . . .
O2 O 0.53682(18) -0.1810(4) 0.7341(2) 0.0375(11) Uani 1 1 d . . . . .
O3 O 0.2592(2) -0.2778(4) 0.5250(3) 0.0594(17) Uani 1 1 d . . . . .
O4 O 0.2086(2) -0.6826(4) 0.4549(3) 0.0525(16) Uani 1 1 d . . . . .
N1 N 0.52042(19) -0.0013(4) 0.6686(3) 0.0286(12) Uani 1 1 d . . . . .
N2 N 0.5950(2) 0.0024(5) 0.7436(3) 0.0353(15) Uani 1 1 d . . . . .
N3 N 0.23712(19) -0.4814(5) 0.4916(3) 0.0359(14) Uani 1 1 d . . . . .
N4 N 0.1563(2) -0.4988(4) 0.4255(3) 0.0325(16) Uani 1 1 d . . . . .
C1 C 0.5327(2) 0.1320(5) 0.6562(3) 0.0275(12) Uani 1 1 d . . . . .
C2 C 0.5512(2) -0.0696(5) 0.7180(3) 0.0291(12) Uani 1 1 d . . . . .
C3 C 0.4768(2) -0.0701(5) 0.6331(3) 0.0293(12) Uani 1 1 d . . . . .
C4 C 0.4185(3) -0.0337(7) 0.6361(3) 0.0331(14) Uani 1 1 d . . . . .
C5 C 0.3763(3) -0.1011(8) 0.6026(4) 0.0491(18) Uani 1 1 d . . . . .
H5 H 0.331935 -0.075584 0.604472 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3912(3) -0.2057(7) 0.5649(4) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.357554 -0.244451 0.542693 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4482(3) -0.2471(8) 0.5608(4) 0.0521(19) Uani 1 1 d . . . . .
H7 H 0.460881 -0.317723 0.537041 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4899(3) -0.1782(6) 0.5947(3) 0.0366(14) Uani 1 1 d . . . . .
C9 C 0.6205(2) -0.0548(5) 0.7997(3) 0.0344(14) Uani 1 1 d . . . . .
C10 C 0.6599(3) -0.1588(7) 0.7961(4) 0.0439(17) Uani 1 1 d . . . . .
C11 C 0.6843(3) -0.2143(7) 0.8523(5) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.712813 -0.286721 0.849264 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6694(3) -0.1698(7) 0.9120(4) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.687366 -0.213274 0.944279 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6304(3) -0.0679(8) 0.9187(4) 0.0534(19) Uani 1 1 d . . . . .
H13 H 0.618173 -0.033521 0.954939 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6078(3) -0.0133(7) 0.8623(3) 0.0449(16) Uani 1 1 d . . . . .
C15 C 0.5071(3) 0.4495(6) 0.6740(4) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.488271 0.398207 0.642630 0.096 Uiso 1 1 calc R U . . .
H15B H 0.482227 0.434232 0.709265 0.096 Uiso 1 1 calc R U . . .
H15C H 0.505280 0.542188 0.664103 0.096 Uiso 1 1 calc R U . . .
C16 C 0.6123(4) 0.4602(9) 0.6069(4) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.659010 0.442290 0.603065 0.108 Uiso 1 1 calc R U . . .
H16B H 0.588259 0.411566 0.577639 0.108 Uiso 1 1 calc R U . . .
H16C H 0.604522 0.553608 0.601895 0.108 Uiso 1 1 calc R U . . .
C17 C 0.6034(5) 0.5232(8) 0.7465(6) 0.101(4) Uani 1 1 d . . . . .
H17A H 0.648709 0.509887 0.758253 0.151 Uiso 1 1 calc R U . . .
H17B H 0.597494 0.613401 0.733828 0.151 Uiso 1 1 calc R U . . .
H17C H 0.574441 0.505445 0.778989 0.151 Uiso 1 1 calc R U . . .
C18 C 0.7388(4) 0.3509(10) 0.7043(6) 0.104(5) Uani 1 1 d . . . . .
H18A H 0.717446 0.436222 0.705234 0.156 Uiso 1 1 calc R U . . .
H18B H 0.783777 0.359568 0.717783 0.156 Uiso 1 1 calc R U . . .
H18C H 0.738645 0.317386 0.664948 0.156 Uiso 1 1 calc R U . . .
C19 C 0.7049(6) 0.2833(13) 0.8358(6) 0.108(5) Uani 1 1 d . . . . .
H19A H 0.680479 0.362956 0.844039 0.162 Uiso 1 1 calc R U . . .
H19B H 0.688537 0.212240 0.859822 0.162 Uiso 1 1 calc R U . . .
H19C H 0.751208 0.297551 0.843961 0.162 Uiso 1 1 calc R U . . .
C20 C 0.7402(3) 0.0918(8) 0.7436(5) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.721193 0.022324 0.767067 0.116 Uiso 1 1 calc R U . . .
H20B H 0.739989 0.065628 0.703180 0.116 Uiso 1 1 calc R U . . .
H20C H 0.785120 0.107810 0.756015 0.116 Uiso 1 1 calc R U . . .
C21 C 0.2251(2) -0.3463(6) 0.4955(3) 0.0315(13) Uani 1 1 d . . . . .
C22 C 0.2000(2) -0.5648(5) 0.4560(3) 0.0363(17) Uani 1 1 d . . . . .
C23 C 0.2857(2) -0.5407(6) 0.5238(3) 0.0384(15) Uani 1 1 d . . . . .
C24 C 0.3408(3) -0.5278(7) 0.5002(4) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.3879(3) -0.5922(8) 0.5295(5) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.431172 -0.584503 0.515464 0.088 Uiso 1 1 calc R U . . .
C26 C 0.3784(4) -0.6727(9) 0.5810(6) 0.078(3) Uani 1 1 d . . . . .
H26 H 0.415545 -0.714749 0.596730 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3235(5) -0.6903(9) 0.6063(5) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.316079 -0.741046 0.639779 0.096 Uiso 1 1 calc R U . . .
C28 C 0.2781(3) -0.6230(8) 0.5763(4) 0.056(2) Uani 1 1 d . . . . .
C29 C 0.1181(3) -0.5829(5) 0.3919(3) 0.0332(14) Uani 1 1 d . . . . .
C30 C 0.0618(3) -0.6085(6) 0.4151(3) 0.0397(15) Uani 1 1 d . . . . .
C31 C 0.0226(3) -0.6866(7) 0.3818(4) 0.058(2) Uani 1 1 d . . . . .
H31 H -0.019891 -0.704213 0.395907 0.070 Uiso 1 1 calc R U . . .
C32 C 0.0409(4) -0.7475(8) 0.3243(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.010031 -0.801396 0.305404 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0956(4) -0.7289(7) 0.3007(4) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.109229 -0.764380 0.265040 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1326(3) -0.6478(7) 0.3357(4) 0.0457(17) Uani 1 1 d . . . . .
C35 C 0.1783(4) -0.0674(9) 0.5626(5) 0.077(3) Uani 1 1 d . . . . .
H35A H 0.218953 -0.113420 0.571153 0.115 Uiso 1 1 calc R U . . .
H35B H 0.183632 0.025405 0.571177 0.115 Uiso 1 1 calc R U . . .
H35C H 0.143091 -0.103154 0.586228 0.115 Uiso 1 1 calc R U . . .
C36 C 0.2035(5) 0.0110(7) 0.4310(6) 0.109(5) Uani 1 1 d . . . . .
H36A H 0.245776 -0.030439 0.423893 0.163 Uiso 1 1 calc R U . . .
H36B H 0.180567 0.022654 0.394444 0.163 Uiso 1 1 calc R U . . .
H36C H 0.210359 0.096010 0.449068 0.163 Uiso 1 1 calc R U . . .
C37 C 0.0879(4) -0.0013(9) 0.4832(5) 0.081(3) Uani 1 1 d . . . . .
H37A H 0.056766 -0.046247 0.508153 0.121 Uiso 1 1 calc R U . . .
H37B H 0.098505 0.083858 0.499664 0.121 Uiso 1 1 calc R U . . .
H37C H 0.068712 0.010502 0.445039 0.121 Uiso 1 1 calc R U . . .
C38 C 0.0867(3) -0.0996(7) 0.3191(4) 0.0546(19) Uani 1 1 d . . . . .
H38A H 0.130201 -0.094181 0.301983 0.082 Uiso 1 1 calc R U . . .
H38B H 0.053857 -0.101487 0.288551 0.082 Uiso 1 1 calc R U . . .
H38C H 0.079297 -0.023559 0.343651 0.082 Uiso 1 1 calc R U . . .
C39 C 0.0785(5) -0.3606(9) 0.2925(4) 0.075(3) Uani 1 1 d . . . . .
H39A H 0.121797 -0.360386 0.274774 0.113 Uiso 1 1 calc R U . . .
H39B H 0.066130 -0.450110 0.302078 0.113 Uiso 1 1 calc R U . . .
H39C H 0.046742 -0.324004 0.265561 0.113 Uiso 1 1 calc R U . . .
C40 C 0.0056(3) -0.2577(11) 0.3917(5) 0.088(4) Uani 1 1 d . . . . .
H40A H 0.000710 -0.336384 0.415132 0.132 Uiso 1 1 calc R U . . .
H40B H -0.001185 -0.180698 0.415794 0.132 Uiso 1 1 calc R U . . .
H40C H -0.026625 -0.258627 0.360694 0.132 Uiso 1 1 calc R U . . .


_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 C1 1.985(5) . ?
Pt1 N2 2.102(5) . ?
Pt1 P2 2.1588(15) . ?
Pt1 P1 2.2636(15) . ?
Pt2 C21 1.977(6) . ?
Pt2 N4 2.067(4) . ?
Pt2 P3 2.2796(17) . ?
Pt2 P4 2.3755(17) . ?
P1 C15 1.614(6) . ?
P1 C17 1.917(9) . ?
P1 C16 1.952(9) . ?
P2 C20 1.752(8) . ?
P2 C18 1.847(10) . ?
P2 C19 2.002(12) . ?
P3 C37 1.654(6) . ?
P3 C36 1.777(9) . ?
P3 C35 2.025(10) . ?
P4 C40 1.649(8) . ?
P4 C38 1.879(7) . ?
P4 C39 1.972(10) . ?
F1 C4 1.401(8) . ?
F2 C8 1.196(6) . ?
F3 C10 1.481(10) . ?
F4 C14 1.284(7) . ?
F5 C24 1.451(11) . ?
F6 C28 1.242(8) . ?
F7 C30 1.467(8) . ?
F8 C34 1.260(8) . ?
O1 C1 1.281(7) . ?
O2 C2 1.227(6) . ?
O3 C21 1.195(7) . ?
O4 C22 1.211(6) . ?
N1 C3 1.395(7) . ?
N1 C1 1.407(7) . ?
N1 C2 1.474(8) . ?
N2 C2 1.294(8) . ?
N2 C9 1.511(9) . ?
N3 C23 1.375(7) . ?
N3 C22 1.401(7) . ?
N3 C21 1.399(7) . ?
N4 C22 1.317(7) . ?
N4 C29 1.391(7) . ?
C3 C4 1.244(7) . ?
C3 C8 1.436(8) . ?
C4 C5 1.343(9) . ?
C5 C6 1.406(11) . ?
C6 C7 1.236(10) . ?
C7 C8 1.349(9) . ?
C9 C10 1.328(8) . ?
C9 C14 1.526(10) . ?
C10 C11 1.497(12) . ?
C11 C12 1.480(13) . ?
C12 C13 1.313(11) . ?
C13 C14 1.486(10) . ?
C23 C24 1.251(9) . ?
C23 C28 1.480(11) . ?
C24 C25 1.343(10) . ?
C25 C26 1.455(15) . ?
C26 C27 1.272(15) . ?
C27 C28 1.341(10) . ?
C29 C30 1.290(8) . ?
C29 C34 1.483(10) . ?
C30 C31 1.363(9) . ?
C31 C32 1.510(14) . ?
C32 C33 1.252(12) . ?
C33 C34 1.376(10) . ?

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
C1 Pt1 N2 83.4(2) . . ?
C1 Pt1 P2 161.65(17) . . ?
N2 Pt1 P2 94.02(15) . . ?
C1 Pt1 P1 91.04(16) . . ?
N2 Pt1 P1 167.53(14) . . ?
P2 Pt1 P1 94.70(6) . . ?
C21 Pt2 N4 81.4(2) . . ?
C21 Pt2 P3 88.95(17) . . ?
N4 Pt2 P3 168.9(2) . . ?
C21 Pt2 P4 169.18(19) . . ?
N4 Pt2 P4 94.22(17) . . ?
P3 Pt2 P4 96.20(6) . . ?
C15 P1 C17 98.4(4) . . ?
C15 P1 C16 95.1(4) . . ?
C17 P1 C16 116.2(5) . . ?
C15 P1 Pt1 116.6(3) . . ?
C17 P1 Pt1 109.8(3) . . ?
C16 P1 Pt1 118.3(3) . . ?
C20 P2 C18 101.4(5) . . ?
C20 P2 C19 104.3(5) . . ?
C18 P2 C19 111.4(6) . . ?
C20 P2 Pt1 105.6(3) . . ?
C18 P2 Pt1 107.4(3) . . ?
C19 P2 Pt1 124.1(4) . . ?
C37 P3 C36 100.7(5) . . ?
C37 P3 C35 92.9(5) . . ?
C36 P3 C35 113.3(5) . . ?
C37 P3 Pt2 121.0(4) . . ?
C36 P3 Pt2 109.6(3) . . ?
C35 P3 Pt2 117.5(3) . . ?
C40 P4 C38 107.5(4) . . ?
C40 P4 C39 107.1(5) . . ?
C38 P4 C39 90.3(4) . . ?
C40 P4 Pt2 105.6(4) . . ?
C38 P4 Pt2 122.4(2) . . ?
C39 P4 Pt2 122.4(2) . . ?
C3 N1 C1 118.4(5) . . ?
C3 N1 C2 119.1(4) . . ?
C1 N1 C2 122.5(5) . . ?
C2 N2 C9 114.0(5) . . ?
C2 N2 Pt1 113.9(5) . . ?
C9 N2 Pt1 130.0(4) . . ?
C23 N3 C22 116.0(4) . . ?
C23 N3 C21 121.4(5) . . ?
C22 N3 C21 122.6(5) . . ?
C22 N4 C29 111.1(4) . . ?
C22 N4 Pt2 115.2(4) . . ?
C29 N4 Pt2 133.4(4) . . ?
O1 C1 N1 119.9(5) . . ?
O1 C1 Pt1 131.7(4) . . ?
N1 C1 Pt1 107.8(4) . . ?
O2 C2 N2 123.3(6) . . ?
O2 C2 N1 124.6(5) . . ?
N2 C2 N1 112.1(5) . . ?
C4 C3 N1 115.0(6) . . ?
C4 C3 C8 116.0(6) . . ?
N1 C3 C8 128.9(5) . . ?
C3 C4 C5 115.1(7) . . ?
C3 C4 F1 116.7(6) . . ?
C5 C4 F1 128.2(5) . . ?
C4 C5 C6 127.3(6) . . ?
C7 C6 C5 120.4(7) . . ?
C6 C7 C8 111.6(7) . . ?
F2 C8 C7 111.7(6) . . ?
F2 C8 C3 118.6(6) . . ?
C7 C8 C3 129.6(6) . . ?
C10 C9 N2 117.5(7) . . ?
C10 C9 C14 112.3(6) . . ?
N2 C9 C14 130.2(5) . . ?
C9 C10 F3 114.1(6) . . ?
C9 C10 C11 116.5(7) . . ?
F3 C10 C11 129.3(6) . . ?
C12 C11 C10 128.4(6) . . ?
C13 C12 C11 118.3(7) . . ?
C12 C13 C14 112.2(8) . . ?
F4 C14 C13 111.9(7) . . ?
F4 C14 C9 115.8(6) . . ?
C13 C14 C9 132.2(6) . . ?
O3 C21 N3 120.5(5) . . ?
O3 C21 Pt2 130.1(5) . . ?
N3 C21 Pt2 109.2(4) . . ?
O4 C22 N4 126.2(6) . . ?
O4 C22 N3 122.3(5) . . ?
N4 C22 N3 111.5(5) . . ?
C24 C23 N3 111.2(7) . . ?
C24 C23 C28 120.5(6) . . ?
N3 C23 C28 128.0(6) . . ?
C23 C24 C25 111.6(9) . . ?
C23 C24 F5 122.4(6) . . ?
C25 C24 F5 126.0(7) . . ?
C24 C25 C26 126.2(8) . . ?
C27 C26 C25 124.8(8) . . ?
C26 C27 C28 107.1(10) . . ?
F6 C28 C27 107.2(9) . . ?
F6 C28 C23 123.0(6) . . ?
C27 C28 C23 129.8(8) . . ?
C30 C29 N4 112.7(6) . . ?
C30 C29 C34 116.7(5) . . ?
N4 C29 C34 130.6(6) . . ?
C29 C30 C31 113.7(7) . . ?
C29 C30 F7 119.6(5) . . ?
C31 C30 F7 126.6(6) . . ?
C30 C31 C32 126.2(7) . . ?
C33 C32 C31 122.5(7) . . ?
C32 C33 C34 108.7(8) . . ?
F8 C34 C33 108.0(7) . . ?
F8 C34 C29 119.8(6) . . ?
C33 C34 C29 132.1(7) . . ?

_refine_diff_density_max         1.270
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.094

