# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_zh017
_database_code_depnum_ccdc_archive 'CCDC 1867397'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 N O2 Pt'
_chemical_formula_sum            'C29 H25 N O2 Pt'
_chemical_formula_weight         614.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.3286(19)
_cell_length_b                   5.1027(2)
_cell_length_c                   20.9343(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.049(2)
_cell_angle_gamma                90
_cell_volume                     4519.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    6.237
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1636 before and 0.0621 after correction. The ratio of minimum to maximum transmission is 0.7101. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2400
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4083
_reflns_number_total             4673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         5.203
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+24.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28)
2.c X=CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.39201(2) 0.60528(4) 0.58034(2) 0.02022(11) Uani 1 1 d . . . A 1
O1 O 0.38500(11) 0.3759(8) 0.4984(2) 0.0244(10) Uani 1 1 d . . . A 1
O2 O 0.35352(11) 0.4285(9) 0.5908(2) 0.0250(10) Uani 1 1 d . . . A 1
N1 N 0.40207(12) 0.8485(10) 0.6598(3) 0.0203(11) Uani 1 1 d . . . A 1
C1 C 0.42897(15) 0.7813(14) 0.5768(3) 0.0254(13) Uani 1 1 d . . . A 1
C2 C 0.44334(15) 0.7178(15) 0.5320(3) 0.0287(14) Uani 1 1 d . . . A 1
H2 H 0.434573 0.581846 0.498599 0.034 Uiso 1 1 calc R . . A 1
C3 C 0.46983(17) 0.8464(16) 0.5347(4) 0.0360(17) Uani 1 1 d . . . A 1
H3 H 0.478837 0.802730 0.502638 0.043 Uiso 1 1 calc R . . A 1
C4 C 0.48341(17) 1.0403(16) 0.5843(4) 0.0353(17) Uani 1 1 d . . . A 1
H4 H 0.501856 1.128297 0.586476 0.042 Uiso 1 1 calc R . . A 1
C5 C 0.47030(17) 1.1063(14) 0.6307(4) 0.0321(16) Uani 1 1 d . . . A 1
H5 H 0.480053 1.236331 0.665303 0.039 Uiso 1 1 calc R . . A 1
C6 C 0.44235(15) 0.9810(14) 0.6269(3) 0.0246(13) Uani 1 1 d . . . A 1
C7 C 0.42604(14) 1.0232(13) 0.6736(3) 0.0225(13) Uani 1 1 d . . . A 1
C8 C 0.43322(15) 1.2063(12) 0.7306(3) 0.0229(13) Uani 1 1 d . . . A 1
C9 C 0.45528(16) 1.4135(13) 0.7455(4) 0.0284(15) Uani 1 1 d . . . A 1
H9 H 0.465340 1.445570 0.714798 0.034 Uiso 1 1 calc R . . A 1
C10 C 0.46250(17) 1.5692(13) 0.8035(4) 0.0322(16) Uani 1 1 d . . . A 1
H10 H 0.477431 1.706806 0.812181 0.039 Uiso 1 1 calc R . . A 1
C11 C 0.44812(17) 1.5277(14) 0.8499(4) 0.0314(15) Uani 1 1 d . . . A 1
H11 H 0.454238 1.629156 0.891447 0.038 Uiso 1 1 calc R . . A 1
C12 C 0.42509(17) 1.3392(14) 0.8350(4) 0.0304(15) Uani 1 1 d . . . A 1
H12 H 0.414528 1.317276 0.865198 0.036 Uiso 1 1 calc R . . A 1
C13 C 0.41697(15) 1.1781(14) 0.7755(3) 0.0265(14) Uani 1 1 d . . . A 1
C14 C 0.39256(15) 0.9884(14) 0.7581(3) 0.0276(14) Uani 1 1 d . . . A 1
H14 H 0.381196 0.967481 0.786708 0.033 Uiso 1 1 calc R . . A 1
C15 C 0.38553(16) 0.8371(13) 0.7004(3) 0.0243(13) Uani 1 1 d . . . A 1
H15 H 0.368315 0.718256 0.687861 0.029 Uiso 1 1 calc R . . A 1
C16 C 0.36814(17) 0.0438(15) 0.4152(4) 0.0312(15) Uani 1 1 d . . . A 1
H16A H 0.348372 0.057059 0.373233 0.047 Uiso 1 1 calc GR . . A 1
H16B H 0.372762 -0.140955 0.428164 0.047 Uiso 1 1 calc GR . . A 1
H16C H 0.385423 0.120132 0.405831 0.047 Uiso 1 1 calc GR . . A 1
C17 C 0.36483(15) 0.1912(13) 0.4750(3) 0.0230(13) Uani 1 1 d . . . A 1
C18 C 0.34102(15) 0.1155(12) 0.4973(3) 0.0230(13) Uani 1 1 d . . . A 1
C19 C 0.33723(14) 0.2416(12) 0.5537(3) 0.0225(13) Uani 1 1 d . . . A 1
C20 C 0.31174(18) 0.1467(14) 0.5757(4) 0.0322(16) Uani 1 1 d . . . A 1
H20A H 0.312395 0.249751 0.615785 0.048 Uiso 1 1 calc GR . . A 1
H20B H 0.315283 -0.038642 0.588921 0.048 Uiso 1 1 calc GR . . A 1
H20C H 0.291019 0.167320 0.536724 0.048 Uiso 1 1 calc GR . . A 1
C21 C 0.31913(16) -0.1114(12) 0.4618(4) 0.0259(14) Uani 1 1 d . . . A 1
H21A H 0.329250 -0.219545 0.437374 0.031 Uiso 1 1 calc R . . A 1
H21B H 0.316907 -0.222336 0.498303 0.031 Uiso 1 1 calc R . . A 1
C22 C 0.28643(15) -0.0351(13) 0.4096(3) 0.0249(14) Uani 1 1 d . . . A 1
C23 C 0.28148(15) 0.1786(13) 0.3656(3) 0.0264(13) Uani 1 1 d . . . A 1
H23 H 0.298923 0.285969 0.369857 0.032 Uiso 1 1 calc R . . A 1
C24 C 0.25174(15) 0.2397(13) 0.3155(3) 0.0258(14) Uani 1 1 d . . . A 1
H24 H 0.249040 0.389610 0.286693 0.031 Uiso 1 1 calc R . . A 1
C25 C 0.22577(16) 0.0838(12) 0.3069(4) 0.0245(14) Uani 1 1 d . . . A 1
C26 C 0.23014(17) -0.1282(13) 0.3514(4) 0.0299(15) Uani 1 1 d . . . A 1
H26 H 0.212629 -0.234511 0.347289 0.036 Uiso 1 1 calc R . . A 1
C27 C 0.26032(16) -0.1859(14) 0.4024(3) 0.0277(14) Uani 1 1 d . . . A 1
H27 H 0.262978 -0.331130 0.432705 0.033 Uiso 1 1 calc R . . A 1
C28 C 0.19495(16) 0.1447(15) 0.2512(4) 0.0329(16) Uani 1 1 d . . . A 1
H28 H 0.193758 0.303341 0.226462 0.040 Uiso 1 1 calc R . . A 1
C29 C 0.16863(17) 0.0072(18) 0.2308(4) 0.0391(17) Uani 1 1 d . . . A 1
H29A H 0.168269 -0.153451 0.253422 0.047 Uiso 1 1 calc R . . A 1
H29B H 0.150015 0.068746 0.193557 0.047 Uiso 1 1 calc R . . 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 O1 1.991(4) . ?
Pt1 O2 2.088(4) . ?
Pt1 N1 1.973(5) . ?
Pt1 C1 1.961(7) . ?
O1 C17 1.276(8) . ?
O2 C19 1.267(8) . ?
N1 C7 1.360(8) . ?
N1 C15 1.358(8) . ?
C1 C2 1.393(9) . ?
C1 C6 1.411(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(9) . ?
C6 C7 1.475(9) . ?
C7 C8 1.443(9) . ?
C8 C9 1.414(9) . ?
C8 C13 1.432(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(10) . ?
C13 C14 1.419(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.357(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.519(9) . ?
C17 C18 1.417(9) . ?
C18 C19 1.416(9) . ?
C18 C21 1.519(9) . ?
C19 C20 1.511(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(9) . ?
C22 C23 1.385(10) . ?
C22 C27 1.389(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(9) . ?
C25 C26 1.387(9) . ?
C25 C28 1.463(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.318(11) . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.42(18) . . ?
N1 Pt1 O1 174.7(2) . . ?
N1 Pt1 O2 95.8(2) . . ?
C1 Pt1 O1 94.3(2) . . ?
C1 Pt1 O2 176.1(2) . . ?
C1 Pt1 N1 80.4(2) . . ?
C17 O1 Pt1 127.1(4) . . ?
C19 O2 Pt1 125.6(4) . . ?
C7 N1 Pt1 118.9(4) . . ?
C15 N1 Pt1 120.1(4) . . ?
C15 N1 C7 121.0(6) . . ?
C2 C1 Pt1 125.7(5) . . ?
C2 C1 C6 118.9(6) . . ?
C6 C1 Pt1 115.4(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(7) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.8(6) . . ?
C1 C6 C7 114.2(6) . . ?
C5 C6 C7 126.9(6) . . ?
N1 C7 C6 111.0(6) . . ?
N1 C7 C8 119.6(6) . . ?
C8 C7 C6 129.4(6) . . ?
C9 C8 C7 124.7(6) . . ?
C9 C8 C13 117.1(6) . . ?
C13 C8 C7 118.2(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(7) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.0(6) . . ?
C12 C13 C14 121.5(6) . . ?
C14 C13 C8 118.5(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
N1 C15 H15 118.6 . . ?
C14 C15 N1 122.8(6) . . ?
C14 C15 H15 118.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
O1 C17 C16 112.3(6) . . ?
O1 C17 C18 128.4(6) . . ?
C18 C17 C16 119.4(6) . . ?
C17 C18 C19 122.0(6) . . ?
C17 C18 C21 120.0(6) . . ?
C19 C18 C21 118.0(6) . . ?
O2 C19 C18 127.4(6) . . ?
O2 C19 C20 113.5(5) . . ?
C18 C19 C20 119.1(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.4 . . ?
C18 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C18 115.4(5) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C23 C22 C21 121.9(6) . . ?
C23 C22 C27 117.6(6) . . ?
C27 C22 C21 120.4(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(6) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C28 119.5(6) . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 C28 121.9(6) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.3(6) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C25 C28 H28 115.9 . . ?
C29 C28 C25 128.2(7) . . ?
C29 C28 H28 115.9 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?

_olex2_date_sample_data_collection 2018-07-12
_olex2_date_sample_submission    2018-07-09
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id DMM-1-34a
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT410_zh017               
;
PROBLEM: Short Intra H...H Contact  H5       ..H9               1.80 Ang.  
RESPONSE: These two hydrogen atoms are on adjacent planar ring systems and
are forced into this close proximity by the coordination of the ligand to the 
metal.
;
# start Validation Reply Form
_vrf_PLAT971_zh017               
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Pt1             4.88 eA-3  
RESPONSE: This is likely the result of the absorption correction.  The
molecule is highly absorbing and the crystal itself is a thin flake.
Multiple attempts were made to improve the absorption correction, these
are the best results we were able to achieve.
;
_vrf_PLAT973_zh017               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       3.11 eA-3  
RESPONSE: This is likely the result of the absorption correction.  The
molecule is highly absorbing and the crystal itself is a thin flake.
Multiple attempts were made to improve the absorption correction, these
are the best results we were able to achieve.
;
####################################################################### 
# 
# 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_zh014
_database_code_depnum_ccdc_archive 'CCDC 1867398'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 F2 N O2 Pt'
_chemical_formula_sum            'C25 H21 F2 N O2 Pt'
_chemical_formula_weight         600.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   27.0937(13)
_cell_length_b                   11.3331(6)
_cell_length_c                   6.7354(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2068.14(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8147
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    6.825
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0846 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.7409. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23144
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         1.503
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                4427
_reflns_number_total             5898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.477
_refine_diff_density_min         -2.987
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 
;
 Flack x determined using 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24)
3.c X=CH2 refined with riding coordinates:
 C25(H25A,H25B)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.78562(2) 0.32045(2) 0.51396(10) 0.01087(6) Uani 1 1 d . U . . .
F1 F 0.95025(17) 0.3776(5) 0.1225(8) 0.0277(13) Uani 1 1 d . U . . .
F2 F 0.94129(17) 0.5800(5) 0.7273(8) 0.0269(13) Uani 1 1 d . U . . .
O2 O 0.71643(16) 0.2434(4) 0.519(2) 0.0144(10) Uani 1 1 d . U . . .
O1 O 0.77029(18) 0.4039(5) 0.7662(8) 0.0136(12) Uani 1 1 d . U . . .
N1 N 0.8063(2) 0.2454(6) 0.2609(10) 0.0109(13) Uani 1 1 d . U . . .
C0aa C 0.7787(3) 0.1659(7) 0.1609(11) 0.0136(16) Uani 1 1 d . U . . .
H1 H 0.747814 0.142883 0.215216 0.016 Uiso 1 1 calc R . . . .
C2 C 0.7935(2) 0.1166(7) -0.0172(16) 0.015(2) Uani 1 1 d . U . . .
H2 H 0.773422 0.060176 -0.083143 0.018 Uiso 1 1 calc R . . . .
C3 C 0.8380(3) 0.1514(8) -0.0967(12) 0.0190(19) Uani 1 1 d . U . . .
H3 H 0.848844 0.121592 -0.221095 0.023 Uiso 1 1 calc R . . . .
C4 C 0.8673(2) 0.2328(6) 0.012(3) 0.0181(13) Uani 1 1 d . U . . .
H4 H 0.898734 0.254931 -0.038530 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8516(3) 0.2793(7) 0.1839(11) 0.0108(15) Uani 1 1 d . U . . .
C6 C 0.8774(3) 0.3597(8) 0.3172(13) 0.0147(16) Uani 1 1 d . U . . .
C7 C 0.9241(3) 0.4065(8) 0.2889(13) 0.0154(17) Uani 1 1 d . U . . .
C8 C 0.9473(3) 0.4791(8) 0.4260(13) 0.0189(18) Uani 1 1 d . U . . .
H8 H 0.979936 0.507558 0.405821 0.023 Uiso 1 1 calc R . . . .
C9 C 0.9205(3) 0.5076(8) 0.5929(13) 0.0180(18) Uani 1 1 d . U . . .
C10 C 0.8738(3) 0.4641(8) 0.6309(12) 0.0150(17) Uani 1 1 d . U . . .
H10 H 0.857171 0.483548 0.750651 0.018 Uiso 1 1 calc R . . . .
C1 C 0.8517(2) 0.3913(6) 0.491(2) 0.0122(18) Uani 1 1 d . U . . .
C12 C 0.6396(3) 0.1762(8) 0.6231(11) 0.0198(17) Uani 1 1 d . U . . .
H12A H 0.638515 0.152050 0.483512 0.030 Uiso 1 1 calc GR . . . .
H12B H 0.610651 0.224817 0.653510 0.030 Uiso 1 1 calc GR . . . .
H12C H 0.639583 0.106062 0.708119 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.6864(3) 0.2475(7) 0.6609(11) 0.0113(16) Uani 1 1 d . U . . .
C14 C 0.6922(3) 0.3095(8) 0.8404(11) 0.0119(15) Uani 1 1 d . U . . .
C15 C 0.7319(3) 0.3859(8) 0.8773(11) 0.0124(15) Uani 1 1 d . U . . .
C16 C 0.7332(3) 0.4611(8) 1.0600(10) 0.0158(18) Uani 1 1 d . U . . .
H16A H 0.763068 0.509766 1.058789 0.024 Uiso 1 1 calc GR . . . .
H16B H 0.733297 0.410472 1.177946 0.024 Uiso 1 1 calc GR . . . .
H16C H 0.704019 0.512234 1.062773 0.024 Uiso 1 1 calc GR . . . .
C17 C 0.6539(2) 0.2949(6) 1.008(3) 0.0185(15) Uani 1 1 d . U . . .
H17A H 0.635422 0.220872 0.984093 0.022 Uiso 1 1 calc R . . . .
H17B H 0.671797 0.285966 1.134992 0.022 Uiso 1 1 calc R . . . .
C18 C 0.6170(2) 0.3954(7) 1.029(3) 0.019(2) Uani 1 1 d . U . . .
C19 C 0.6076(3) 0.4806(8) 0.8900(12) 0.0169(18) Uani 1 1 d . U . . .
H19 H 0.624711 0.478325 0.767053 0.020 Uiso 1 1 calc R . . . .
C20 C 0.5737(3) 0.5701(8) 0.9232(13) 0.0186(19) Uani 1 1 d . U . . .
H20 H 0.567592 0.626629 0.821980 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5485(3) 0.5784(8) 1.1035(14) 0.0171(18) Uani 1 1 d . U . . .
C22 C 0.5574(3) 0.4919(8) 1.2478(13) 0.0186(18) Uani 1 1 d . U . . .
H22 H 0.540342 0.494846 1.370984 0.022 Uiso 1 1 calc R . . . .
C23 C 0.5909(3) 0.4019(8) 1.2111(13) 0.0167(17) Uani 1 1 d . U . . .
H23 H 0.596534 0.343626 1.309983 0.020 Uiso 1 1 calc R . . . .
C24 C 0.5149(3) 0.6803(9) 1.1382(14) 0.0238(18) Uani 1 1 d . U . . .
H24 H 0.508708 0.730788 1.028511 0.029 Uiso 1 1 calc R . . . .
C25 C 0.4932(3) 0.7066(8) 1.3057(16) 0.026(2) Uani 1 1 d . U . . .
H25A H 0.498320 0.658632 1.419545 0.031 Uiso 1 1 calc R . . . .
H25B H 0.472297 0.773736 1.313653 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 2.068(4) . ?
Pt1 O1 1.988(5) . ?
Pt1 N1 1.986(6) . ?
Pt1 C1 1.968(7) . ?
F1 C7 1.365(9) . ?
F2 C9 1.344(9) . ?
O2 C13 1.258(13) . ?
O1 C15 1.298(9) . ?
N1 C0aa 1.351(10) . ?
N1 C5 1.385(9) . ?
C0aa H1 0.9500 . ?
C0aa C2 1.382(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.343(19) . ?
C5 C6 1.458(11) . ?
C6 C7 1.386(10) . ?
C6 C1 1.405(15) . ?
C7 C8 1.388(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(11) . ?
C9 C10 1.382(11) . ?
C10 H10 0.9500 . ?
C10 C1 1.391(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.525(11) . ?
C13 C14 1.408(11) . ?
C14 C15 1.402(12) . ?
C14 C17 1.540(16) . ?
C15 C16 1.497(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(9) . ?
C18 C19 1.368(15) . ?
C18 C23 1.419(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(11) . ?
C21 C22 1.401(12) . ?
C21 C24 1.488(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.307(13) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O2 89.9(4) . . ?
N1 Pt1 O2 95.1(4) . . ?
N1 Pt1 O1 175.0(2) . . ?
C1 Pt1 O2 176.2(6) . . ?
C1 Pt1 O1 93.7(4) . . ?
C1 Pt1 N1 81.3(4) . . ?
C13 O2 Pt1 125.6(8) . . ?
C15 O1 Pt1 125.8(5) . . ?
C0aa N1 Pt1 123.8(5) . . ?
C0aa N1 C5 119.3(7) . . ?
C5 N1 Pt1 116.9(5) . . ?
N1 C0aa H1 118.6 . . ?
N1 C0aa C2 122.8(7) . . ?
C2 C0aa H1 118.6 . . ?
C0aa C2 H2 120.8 . . ?
C3 C2 C0aa 118.4(8) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(10) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(8) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C6 111.5(7) . . ?
C4 C5 N1 119.7(7) . . ?
C4 C5 C6 128.7(7) . . ?
C7 C6 C5 126.3(8) . . ?
C7 C6 C1 118.0(8) . . ?
C1 C6 C5 115.7(7) . . ?
F1 C7 C6 119.7(8) . . ?
F1 C7 C8 116.9(7) . . ?
C6 C7 C8 123.3(8) . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.3(7) . . ?
C9 C8 H8 121.8 . . ?
F2 C9 C8 118.2(7) . . ?
F2 C9 C10 118.4(8) . . ?
C8 C9 C10 123.4(8) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C1 118.8(8) . . ?
C1 C10 H10 120.6 . . ?
C6 C1 Pt1 114.4(7) . . ?
C10 C1 Pt1 125.5(9) . . ?
C10 C1 C6 120.1(7) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
O2 C13 C12 113.0(7) . . ?
O2 C13 C14 126.9(8) . . ?
C14 C13 C12 120.0(7) . . ?
C13 C14 C17 119.9(8) . . ?
C15 C14 C13 123.1(7) . . ?
C15 C14 C17 116.9(8) . . ?
O1 C15 C14 127.6(7) . . ?
O1 C15 C16 111.4(7) . . ?
C14 C15 C16 121.0(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 108.4 . . ?
C14 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C14 115.5(10) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C19 C18 C17 126.0(13) . . ?
C19 C18 C23 117.5(8) . . ?
C23 C18 C17 116.6(12) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.1(9) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(9) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.2(8) . . ?
C20 C21 C24 119.2(9) . . ?
C22 C21 C24 122.6(8) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.2(8) . . ?
C22 C23 H23 119.4 . . ?
C21 C24 H24 117.0 . . ?
C25 C24 C21 126.0(9) . . ?
C25 C24 H24 117.0 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O2 C13 C12 -176.8(5) . . . . ?
Pt1 O2 C13 C14 3.5(12) . . . . ?
Pt1 O1 C15 C14 -3.4(12) . . . . ?
Pt1 O1 C15 C16 177.8(5) . . . . ?
Pt1 N1 C0aa C2 178.7(6) . . . . ?
Pt1 N1 C5 C4 -179.1(7) . . . . ?
Pt1 N1 C5 C6 4.4(8) . . . . ?
F1 C7 C8 C9 179.9(7) . . . . ?
F2 C9 C10 C1 178.6(8) . . . . ?
O2 C13 C14 C15 6.1(13) . . . . ?
O2 C13 C14 C17 -173.9(8) . . . . ?
N1 C0aa C2 C3 -0.8(13) . . . . ?
N1 C5 C6 C7 177.3(8) . . . . ?
N1 C5 C6 C1 -2.4(10) . . . . ?
C0aa N1 C5 C4 0.0(12) . . . . ?
C0aa N1 C5 C6 -176.5(7) . . . . ?
C0aa C2 C3 C4 2.3(13) . . . . ?
C2 C3 C4 C5 -2.7(15) . . . . ?
C3 C4 C5 N1 1.6(15) . . . . ?
C3 C4 C5 C6 177.4(8) . . . . ?
C4 C5 C6 C7 1.2(15) . . . . ?
C4 C5 C6 C1 -178.5(10) . . . . ?
C5 N1 C0aa C2 -0.4(12) . . . . ?
C5 C6 C7 F1 0.2(13) . . . . ?
C5 C6 C7 C8 -177.3(8) . . . . ?
C5 C6 C1 Pt1 -0.7(10) . . . . ?
C5 C6 C1 C10 177.6(8) . . . . ?
C6 C7 C8 C9 -2.5(13) . . . . ?
C7 C6 C1 Pt1 179.7(6) . . . . ?
C7 C6 C1 C10 -2.1(13) . . . . ?
C7 C8 C9 F2 -178.5(8) . . . . ?
C7 C8 C9 C10 2.7(13) . . . . ?
C8 C9 C10 C1 -2.6(13) . . . . ?
C9 C10 C1 Pt1 -179.7(6) . . . . ?
C9 C10 C1 C6 2.2(13) . . . . ?
C1 C6 C7 F1 179.8(8) . . . . ?
C1 C6 C7 C8 2.3(13) . . . . ?
C12 C13 C14 C15 -173.6(8) . . . . ?
C12 C13 C14 C17 6.5(12) . . . . ?
C13 C14 C15 O1 -6.3(13) . . . . ?
C13 C14 C15 C16 172.4(7) . . . . ?
C13 C14 C17 C18 -102.3(11) . . . . ?
C14 C17 C18 C19 16.1(16) . . . . ?
C14 C17 C18 C23 -162.6(9) . . . . ?
C15 C14 C17 C18 77.8(13) . . . . ?
C17 C14 C15 O1 173.6(8) . . . . ?
C17 C14 C15 C16 -7.7(11) . . . . ?
C17 C18 C19 C20 -179.0(9) . . . . ?
C17 C18 C23 C22 178.3(8) . . . . ?
C18 C19 C20 C21 1.5(14) . . . . ?
C19 C18 C23 C22 -0.5(13) . . . . ?
C19 C20 C21 C22 -1.7(13) . . . . ?
C19 C20 C21 C24 176.1(8) . . . . ?
C20 C21 C22 C23 0.9(13) . . . . ?
C20 C21 C24 C25 -172.1(9) . . . . ?
C21 C22 C23 C18 0.2(13) . . . . ?
C22 C21 C24 C25 5.6(14) . . . . ?
C23 C18 C19 C20 -0.3(14) . . . . ?
C24 C21 C22 C23 -176.8(7) . . . . ?

_olex2_date_sample_data_collection 2018-04-05
_olex2_date_sample_submission    2018-03-28
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id DMM-I-30
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zh009
_database_code_depnum_ccdc_archive 'CCDC 1867400'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 N O2 Pt'
_chemical_formula_sum            'C25 H23 N O2 Pt'
_chemical_formula_weight         564.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.595(6)
_cell_length_b                   11.416(3)
_cell_length_c                   6.7344(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2044.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    6.884
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0848 before and 0.0587 after correction. The Ratio of minimum to maximum transmission is 0.7979. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexanes by slow evaporation'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5042
_reflns_number_total             6227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -2.693
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 
;
 Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6227
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+0.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28)
3.c X=CH2 refined with riding coordinates:
 C29(H29A,H29B)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt13 Pt 0.21097(2) 0.32272(2) 0.43720(6) 0.00849(6) Uani 1 1 d . U . . .
O14 O 0.28144(15) 0.2459(4) 0.4270(16) 0.0121(9) Uani 1 1 d . U . . .
O15 O 0.22541(18) 0.4070(4) 0.1835(7) 0.0108(10) Uani 1 1 d . U . . .
N1 N 0.1922(2) 0.2446(5) 0.6915(8) 0.0098(11) Uani 1 1 d . U . . .
C2 C 0.2208(3) 0.1639(6) 0.7819(10) 0.0095(13) Uani 1 1 d . U . . .
H2 H 0.251111 0.138648 0.720463 0.011 Uiso 1 1 calc R . . . .
C3 C 0.2069(3) 0.1168(6) 0.9639(13) 0.0126(17) Uani 1 1 d . U . . .
H3 H 0.227982 0.061246 1.028034 0.015 Uiso 1 1 calc R . . . .
C4 C 0.1623(3) 0.1511(6) 1.0511(10) 0.0134(14) Uani 1 1 d . U . . .
H4 H 0.152270 0.118287 1.174571 0.016 Uiso 1 1 calc R . . . .
C5 C 0.1324(3) 0.2330(5) 0.9590(15) 0.0122(16) Uani 1 1 d . U . . .
H5 H 0.101980 0.258052 1.019535 0.015 Uiso 1 1 calc R . . . .
C6 C 0.1472(3) 0.2793(6) 0.7743(10) 0.0108(13) Uani 1 1 d . U . . .
C7 C 0.1190(3) 0.3614(6) 0.6488(10) 0.0117(14) Uani 1 1 d . U . . .
C8 C 0.0716(3) 0.4052(6) 0.6966(11) 0.0144(15) Uani 1 1 d . U . . .
H8 H 0.055701 0.383070 0.817242 0.017 Uiso 1 1 calc R . . . .
C9 C 0.0475(3) 0.4824(7) 0.5652(12) 0.0197(16) Uani 1 1 d . U . . .
H9 H 0.015092 0.512716 0.595628 0.024 Uiso 1 1 calc R . . . .
C10 C 0.0716(3) 0.5140(6) 0.3891(10) 0.0145(16) Uani 1 1 d . U . . .
H10 H 0.055567 0.566807 0.300359 0.017 Uiso 1 1 calc R . . . .
C11 C 0.1192(3) 0.4692(6) 0.3409(10) 0.0143(14) Uani 1 1 d . U . . .
H11 H 0.134752 0.490685 0.219090 0.017 Uiso 1 1 calc R . . . .
C12 C 0.1437(2) 0.3940(5) 0.4698(11) 0.0103(16) Uani 1 1 d . U . . .
C16 C 0.3591(3) 0.1795(7) 0.3121(11) 0.0184(15) Uani 1 1 d . U . . .
H16A H 0.362248 0.158717 0.452791 0.028 Uiso 1 1 calc GR . . . .
H16B H 0.388388 0.225913 0.271575 0.028 Uiso 1 1 calc GR . . . .
H16C H 0.357482 0.107903 0.232118 0.028 Uiso 1 1 calc GR . . . .
C17 C 0.3119(3) 0.2502(6) 0.2813(10) 0.0119(13) Uani 1 1 d . U . . .
C18 C 0.3047(3) 0.3124(6) 0.1035(10) 0.0111(13) Uani 1 1 d . U . . .
C19 C 0.2637(3) 0.3888(6) 0.0714(10) 0.0127(14) Uani 1 1 d . U . . .
C20 C 0.2625(3) 0.4644(7) -0.1133(9) 0.0149(16) Uani 1 1 d . U . . .
H20A H 0.230991 0.508755 -0.116986 0.022 Uiso 1 1 calc GR . . . .
H20B H 0.264804 0.414404 -0.231264 0.022 Uiso 1 1 calc GR . . . .
H20C H 0.290990 0.518850 -0.111138 0.022 Uiso 1 1 calc GR . . . .
C21 C 0.3426(2) 0.2979(5) -0.064(2) 0.0140(11) Uani 1 1 d . U . . .
H21A H 0.323694 0.286003 -0.188629 0.017 Uiso 1 1 calc R . . . .
H21B H 0.361905 0.225201 -0.038339 0.017 Uiso 1 1 calc R . . . .
C22 C 0.3804(2) 0.3970(6) -0.0981(10) 0.0115(17) Uani 1 1 d . U . . .
C23 C 0.4067(3) 0.4005(7) -0.2786(11) 0.0132(14) Uani 1 1 d . U . . .
H23 H 0.401034 0.341315 -0.375121 0.016 Uiso 1 1 calc R . . . .
C24 C 0.4411(3) 0.4897(7) -0.3183(11) 0.0158(15) Uani 1 1 d . U . . .
H24 H 0.459065 0.489805 -0.440347 0.019 Uiso 1 1 calc R . . . .
C25 C 0.4494(3) 0.5789(7) -0.1799(12) 0.0152(15) Uani 1 1 d . U . . .
C26 C 0.4238(3) 0.5736(6) -0.0002(11) 0.0154(15) Uani 1 1 d . U . . .
H26 H 0.429573 0.632478 0.096819 0.018 Uiso 1 1 calc R . . . .
C27 C 0.3899(3) 0.4844(6) 0.0408(11) 0.0142(14) Uani 1 1 d . U . . .
H27 H 0.373062 0.482973 0.165122 0.017 Uiso 1 1 calc R . . . .
C28 C 0.4834(3) 0.6787(7) -0.2198(13) 0.0204(16) Uani 1 1 d . U . . .
H28 H 0.488157 0.732895 -0.114446 0.025 Uiso 1 1 calc R . . . .
C29 C 0.5079(3) 0.7004(7) -0.3867(15) 0.026(2) Uani 1 1 d . U . . .
H29A H 0.504421 0.648926 -0.496747 0.031 Uiso 1 1 calc R . . . .
H29B H 0.528865 0.767432 -0.396613 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt13 O14 2.070(4) . ?
Pt13 O15 1.998(5) . ?
Pt13 N1 1.995(6) . ?
Pt13 C12 1.977(6) . ?
O14 C17 1.274(11) . ?
O15 C19 1.284(9) . ?
N1 C2 1.342(9) . ?
N1 C6 1.378(9) . ?
C2 C3 1.389(10) . ?
C3 C4 1.381(10) . ?
C4 C5 1.375(11) . ?
C5 C6 1.408(12) . ?
C6 C7 1.468(10) . ?
C7 C8 1.394(10) . ?
C7 C12 1.423(10) . ?
C8 C9 1.404(11) . ?
C9 C10 1.396(10) . ?
C10 C11 1.404(10) . ?
C11 C12 1.384(9) . ?
C16 C17 1.506(10) . ?
C17 C18 1.405(10) . ?
C18 C19 1.414(11) . ?
C18 C21 1.520(14) . ?
C19 C20 1.514(9) . ?
C21 C22 1.529(9) . ?
C22 C23 1.403(9) . ?
C22 C27 1.391(9) . ?
C23 C24 1.395(10) . ?
C24 C25 1.398(11) . ?
C25 C26 1.390(10) . ?
C25 C28 1.478(10) . ?
C26 C27 1.387(10) . ?
C28 C29 1.322(12) . ?

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
O15 Pt13 O14 90.1(3) . . ?
N1 Pt13 O14 93.8(3) . . ?
N1 Pt13 O15 176.1(2) . . ?
C12 Pt13 O14 175.5(4) . . ?
C12 Pt13 O15 94.1(2) . . ?
C12 Pt13 N1 82.0(3) . . ?
C17 O14 Pt13 125.9(6) . . ?
C19 O15 Pt13 125.2(5) . . ?
C2 N1 Pt13 123.6(5) . . ?
C2 N1 C6 120.5(6) . . ?
C6 N1 Pt13 115.9(5) . . ?
N1 C2 C3 121.0(6) . . ?
C4 C3 C2 119.6(7) . . ?
C5 C4 C3 119.9(7) . . ?
C4 C5 C6 119.5(7) . . ?
N1 C6 C5 119.5(6) . . ?
N1 C6 C7 113.2(6) . . ?
C5 C6 C7 127.3(7) . . ?
C8 C7 C6 123.9(6) . . ?
C8 C7 C12 121.3(7) . . ?
C12 C7 C6 114.7(6) . . ?
C7 C8 C9 119.5(7) . . ?
C10 C9 C8 119.2(7) . . ?
C9 C10 C11 121.2(7) . . ?
C12 C11 C10 120.3(7) . . ?
C7 C12 Pt13 113.9(5) . . ?
C11 C12 Pt13 127.7(6) . . ?
C11 C12 C7 118.4(6) . . ?
O14 C17 C16 113.8(6) . . ?
O14 C17 C18 126.1(7) . . ?
C18 C17 C16 120.1(6) . . ?
C17 C18 C19 123.2(7) . . ?
C17 C18 C21 119.0(7) . . ?
C19 C18 C21 117.8(7) . . ?
O15 C19 C18 128.5(7) . . ?
O15 C19 C20 112.0(7) . . ?
C18 C19 C20 119.5(7) . . ?
C18 C21 C22 117.8(8) . . ?
C23 C22 C21 118.7(8) . . ?
C27 C22 C21 123.2(8) . . ?
C27 C22 C23 118.0(7) . . ?
C24 C23 C22 121.0(7) . . ?
C23 C24 C25 120.5(7) . . ?
C24 C25 C28 122.4(7) . . ?
C26 C25 C24 118.1(7) . . ?
C26 C25 C28 119.5(7) . . ?
C27 C26 C25 121.6(7) . . ?
C26 C27 C22 120.8(7) . . ?
C29 C28 C25 126.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt13 O14 C17 C16 -176.3(5) . . . . ?
Pt13 O14 C17 C18 3.3(11) . . . . ?
Pt13 O15 C19 C18 -3.5(11) . . . . ?
Pt13 O15 C19 C20 178.0(4) . . . . ?
Pt13 N1 C2 C3 176.8(5) . . . . ?
Pt13 N1 C6 C5 -176.7(5) . . . . ?
Pt13 N1 C6 C7 5.0(8) . . . . ?
O14 C17 C18 C19 6.3(12) . . . . ?
O14 C17 C18 C21 -173.8(7) . . . . ?
N1 C2 C3 C4 1.6(10) . . . . ?
N1 C6 C7 C8 177.4(7) . . . . ?
N1 C6 C7 C12 -2.5(9) . . . . ?
C2 N1 C6 C5 2.6(10) . . . . ?
C2 N1 C6 C7 -175.7(6) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 C6 1.2(11) . . . . ?
C4 C5 C6 N1 -2.0(11) . . . . ?
C4 C5 C6 C7 176.0(7) . . . . ?
C5 C6 C7 C8 -0.7(12) . . . . ?
C5 C6 C7 C12 179.4(7) . . . . ?
C6 N1 C2 C3 -2.4(10) . . . . ?
C6 C7 C8 C9 -179.3(7) . . . . ?
C6 C7 C12 Pt13 -1.2(8) . . . . ?
C6 C7 C12 C11 178.7(6) . . . . ?
C7 C8 C9 C10 -0.3(11) . . . . ?
C8 C7 C12 Pt13 179.0(5) . . . . ?
C8 C7 C12 C11 -1.2(10) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C9 C10 C11 C12 -1.2(11) . . . . ?
C10 C11 C12 Pt13 -178.7(5) . . . . ?
C10 C11 C12 C7 1.5(10) . . . . ?
C12 C7 C8 C9 0.5(11) . . . . ?
C16 C17 C18 C19 -174.1(7) . . . . ?
C16 C17 C18 C21 5.8(10) . . . . ?
C17 C18 C19 O15 -6.4(12) . . . . ?
C17 C18 C19 C20 172.0(7) . . . . ?
C17 C18 C21 C22 -104.0(9) . . . . ?
C18 C21 C22 C23 -163.8(8) . . . . ?
C18 C21 C22 C27 16.0(13) . . . . ?
C19 C18 C21 C22 75.9(11) . . . . ?
C21 C18 C19 O15 173.7(7) . . . . ?
C21 C18 C19 C20 -7.9(10) . . . . ?
C21 C22 C23 C24 179.3(7) . . . . ?
C21 C22 C27 C26 -178.6(7) . . . . ?
C22 C23 C24 C25 -1.2(11) . . . . ?
C23 C22 C27 C26 1.3(11) . . . . ?
C23 C24 C25 C26 2.2(11) . . . . ?
C23 C24 C25 C28 -176.6(7) . . . . ?
C24 C25 C26 C27 -1.5(11) . . . . ?
C24 C25 C28 C29 3.3(13) . . . . ?
C25 C26 C27 C22 -0.2(11) . . . . ?
C26 C25 C28 C29 -175.4(8) . . . . ?
C27 C22 C23 C24 -0.6(11) . . . . ?
C28 C25 C26 C27 177.3(7) . . . . ?

_olex2_date_sample_data_collection 2018-01-17
_olex2_date_sample_submission    2018-01-16
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id DMM-1-28a
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zh021
_database_code_depnum_ccdc_archive 'CCDC 1867399'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H50 N2 O6 Pt2)'
_chemical_formula_sum            'C26 H25 N O3 Pt'
_chemical_formula_weight         594.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.1943(5)
_cell_length_b                   14.6170(5)
_cell_length_c                   23.1255(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.4490(10)
_cell_angle_gamma                90
_cell_volume                     4455.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    6.325
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.1161 before and 0.0462 after correction. The ratio of minimum to maximum transmission is 0.6927. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and heptane by slow evaporation'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60930
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11030
_reflns_number_total             13400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.159
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         13400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+4.9452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C35(H35), C36(H36), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50)
2.c X=CH2 refined with riding coordinates:
 C25(H25A,H25B), C51(H51A,H51B)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.20470(2) 0.69044(2) 0.27220(2) 0.01436(3) Uani 1 1 d . . . . .
O1 O 0.15423(15) 0.64532(13) 0.19096(9) 0.0188(4) Uani 1 1 d . . . . .
O2 O 0.07018(15) 0.65827(13) 0.30392(9) 0.0168(4) Uani 1 1 d . . . . .
O3 O 0.41511(17) 0.89304(15) 0.47896(10) 0.0250(5) Uani 1 1 d . . . . .
N1 N 0.33916(18) 0.72664(15) 0.24451(11) 0.0156(5) Uani 1 1 d . . . . .
C1 C 0.2611(2) 0.74862(19) 0.34385(13) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.2157(2) 0.7612(2) 0.39676(14) 0.0201(6) Uani 1 1 d . . . . .
H2 H 0.149705 0.737134 0.401690 0.024 Uiso 1 1 calc R . . . .
C3 C 0.2645(3) 0.8082(2) 0.44266(14) 0.0223(7) Uani 1 1 d . . . . .
H3 H 0.231616 0.815836 0.478099 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3617(2) 0.84412(19) 0.43645(14) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.4093(2) 0.83267(18) 0.38500(14) 0.0184(6) Uani 1 1 d . . . . .
H5 H 0.475610 0.856240 0.380639 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3592(2) 0.78609(18) 0.33923(13) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.4033(2) 0.77245(18) 0.28279(13) 0.0160(6) Uani 1 1 d . . . . .
C8 C 0.4980(2) 0.80165(18) 0.26575(14) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.542059 0.834005 0.292089 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5273(2) 0.7834(2) 0.21055(14) 0.0218(7) Uani 1 1 d . . . . .
H9 H 0.591368 0.803715 0.198332 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4623(2) 0.7347(2) 0.17269(15) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.482078 0.720742 0.134660 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3694(2) 0.70711(19) 0.19098(14) 0.0191(6) Uani 1 1 d . . . . .
H11 H 0.325450 0.673473 0.165263 0.023 Uiso 1 1 calc R . . . .
C12 C -0.0974(2) 0.6109(2) 0.31213(15) 0.0234(7) Uani 1 1 d . . . . .
H12A H -0.111970 0.545930 0.318210 0.035 Uiso 1 1 calc GR . . . .
H12B H -0.156066 0.640063 0.292296 0.035 Uiso 1 1 calc GR . . . .
H12C H -0.083678 0.640665 0.349614 0.035 Uiso 1 1 calc GR . . . .
C13 C -0.0053(2) 0.62019(18) 0.27534(14) 0.0186(6) Uani 1 1 d . . . . .
C14 C -0.0093(2) 0.59061(19) 0.21753(14) 0.0189(6) Uani 1 1 d . . . . .
C15 C 0.0692(2) 0.60746(18) 0.17838(14) 0.0181(6) Uani 1 1 d . . . . .
C16 C 0.0553(2) 0.5821(2) 0.11518(14) 0.0224(7) Uani 1 1 d . . . . .
H16A H 0.103469 0.616701 0.092624 0.034 Uiso 1 1 calc GR . . . .
H16B H -0.014101 0.596600 0.101421 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.067602 0.516403 0.110509 0.034 Uiso 1 1 calc GR . . . .
C17 C -0.1029(2) 0.53966(19) 0.19415(15) 0.0215(7) Uani 1 1 d . . . . .
H17A H -0.079962 0.487072 0.171108 0.026 Uiso 1 1 calc R . . . .
H17B H -0.138429 0.514523 0.227484 0.026 Uiso 1 1 calc R . . . .
C18 C -0.1793(2) 0.59378(19) 0.15691(14) 0.0172(6) Uani 1 1 d . . . . .
C19 C -0.2453(2) 0.5478(2) 0.11847(14) 0.0210(7) Uani 1 1 d . . . . .
H19 H -0.242312 0.483023 0.116129 0.025 Uiso 1 1 calc R . . . .
C20 C -0.3157(2) 0.5951(2) 0.08344(14) 0.0216(7) Uani 1 1 d . . . . .
H20 H -0.359869 0.562103 0.057498 0.026 Uiso 1 1 calc R . . . .
C21 C -0.3223(2) 0.6904(2) 0.08583(13) 0.0173(6) Uani 1 1 d . . . . .
C22 C -0.2574(2) 0.73626(19) 0.12505(13) 0.0181(6) Uani 1 1 d . . . . .
H22 H -0.261284 0.800977 0.128018 0.022 Uiso 1 1 calc R . . . .
C23 C -0.1872(2) 0.68863(19) 0.15990(14) 0.0183(6) Uani 1 1 d . . . . .
H23 H -0.143618 0.721429 0.186291 0.022 Uiso 1 1 calc R . . . .
C24 C -0.3954(2) 0.7392(2) 0.04684(14) 0.0234(7) Uani 1 1 d . . . . .
H24 H -0.432208 0.703478 0.018768 0.028 Uiso 1 1 calc R . . . .
C25 C -0.4145(3) 0.8277(2) 0.04730(16) 0.0356(9) Uani 1 1 d . . . . .
H25A H -0.379646 0.866268 0.074590 0.043 Uiso 1 1 calc R . . . .
H25B H -0.463185 0.852993 0.020355 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3689(3) 0.9066(3) 0.53306(16) 0.0370(9) Uani 1 1 d . . . . .
H26A H 0.306178 0.941844 0.526823 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.415606 0.940110 0.559438 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.353099 0.847088 0.550021 0.055 Uiso 1 1 calc GR . . . .
Pt2 Pt 0.27880(2) 0.46702(2) 0.26667(2) 0.01184(3) Uani 1 1 d . . . . .
O4 O 0.32467(15) 0.50995(13) 0.34880(9) 0.0169(4) Uani 1 1 d . . . . .
O5 O 0.41365(14) 0.49966(13) 0.23662(9) 0.0153(4) Uani 1 1 d . . . . .
O6 O 0.07265(17) 0.28982(15) 0.05012(10) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.14357(17) 0.42669(15) 0.29210(10) 0.0129(5) Uani 1 1 d . . . . .
C27 C 0.1124(2) 0.43775(19) 0.34628(13) 0.0177(6) Uani 1 1 d . . . . .
H27 H 0.154943 0.469110 0.373915 0.021 Uiso 1 1 calc R . . . .
C28 C 0.0195(2) 0.4043(2) 0.36266(14) 0.0199(6) Uani 1 1 d . . . . .
H28 H -0.000924 0.411855 0.401271 0.024 Uiso 1 1 calc R . . . .
C29 C -0.0432(2) 0.35979(19) 0.32211(14) 0.0198(6) Uani 1 1 d . . . . .
H29 H -0.106486 0.335465 0.332747 0.024 Uiso 1 1 calc R . . . .
C30 C -0.0122(2) 0.35123(18) 0.26579(13) 0.0159(6) Uani 1 1 d . . . . .
H30 H -0.055637 0.323109 0.237169 0.019 Uiso 1 1 calc R . . . .
C31 C 0.0823(2) 0.38380(17) 0.25129(12) 0.0134(5) Uani 1 1 d . . . . .
C32 C 0.1270(2) 0.37790(17) 0.19449(12) 0.0136(5) Uani 1 1 d . . . . .
C33 C 0.0780(2) 0.33719(19) 0.14655(13) 0.0161(6) Uani 1 1 d . . . . .
H33 H 0.011768 0.312594 0.149365 0.019 Uiso 1 1 calc R . . . .
C34 C 0.1269(2) 0.33287(19) 0.09461(13) 0.0173(6) Uani 1 1 d . . . . .
C35 C 0.2232(2) 0.36997(19) 0.09031(13) 0.0176(6) Uani 1 1 d . . . . .
H35 H 0.256437 0.367134 0.054722 0.021 Uiso 1 1 calc R . . . .
C36 C 0.2712(2) 0.41174(19) 0.13891(13) 0.0171(6) Uani 1 1 d . . . . .
H36 H 0.336585 0.437741 0.135384 0.021 Uiso 1 1 calc R . . . .
C37 C 0.2255(2) 0.41616(17) 0.19223(13) 0.0137(5) Uani 1 1 d . . . . .
C38 C 0.4188(2) 0.5776(2) 0.42491(14) 0.0230(7) Uani 1 1 d . . . . .
H38A H 0.420038 0.644565 0.427192 0.034 Uiso 1 1 calc GR . . . .
H38B H 0.481813 0.552941 0.442663 0.034 Uiso 1 1 calc GR . . . .
H38C H 0.360853 0.554249 0.445545 0.034 Uiso 1 1 calc GR . . . .
C39 C 0.4092(2) 0.54853(18) 0.36227(14) 0.0180(6) Uani 1 1 d . . . . .
C40 C 0.4896(2) 0.56277(18) 0.32483(14) 0.0173(6) Uani 1 1 d . . . . .
C41 C 0.4893(2) 0.53402(18) 0.26701(13) 0.0169(6) Uani 1 1 d . . . . .
C42 C 0.5849(2) 0.5382(2) 0.23308(15) 0.0238(7) Uani 1 1 d . . . . .
H42A H 0.573854 0.505536 0.196328 0.036 Uiso 1 1 calc GR . . . .
H42B H 0.640894 0.509444 0.255604 0.036 Uiso 1 1 calc GR . . . .
H42C H 0.601800 0.602170 0.225372 0.036 Uiso 1 1 calc GR . . . .
C43 C 0.5852(2) 0.60851(19) 0.35062(14) 0.0207(7) Uani 1 1 d . . . . .
H43A H 0.622858 0.635329 0.318591 0.025 Uiso 1 1 calc R . . . .
H43B H 0.564455 0.659569 0.375626 0.025 Uiso 1 1 calc R . . . .
C44 C 0.6575(2) 0.54709(19) 0.38601(13) 0.0170(6) Uani 1 1 d . . . . .
C45 C 0.6573(2) 0.4528(2) 0.38036(15) 0.0250(7) Uani 1 1 d . . . . .
H45 H 0.609895 0.424503 0.353968 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7258(2) 0.3988(2) 0.41294(15) 0.0233(7) Uani 1 1 d . . . . .
H46 H 0.724536 0.334298 0.408049 0.028 Uiso 1 1 calc R . . . .
C47 C 0.7961(2) 0.4375(2) 0.45246(13) 0.0176(6) Uani 1 1 d . . . . .
C48 C 0.7959(2) 0.5331(2) 0.45780(14) 0.0208(6) Uani 1 1 d . . . . .
H48 H 0.842997 0.561803 0.484239 0.025 Uiso 1 1 calc R . . . .
C49 C 0.7282(2) 0.5863(2) 0.42508(14) 0.0198(6) Uani 1 1 d . . . . .
H49 H 0.729911 0.650884 0.429356 0.024 Uiso 1 1 calc R . . . .
C50 C 0.8665(2) 0.3781(2) 0.48615(14) 0.0222(7) Uani 1 1 d . . . . .
H50 H 0.864144 0.314734 0.477070 0.027 Uiso 1 1 calc R . . . .
C51 C 0.9328(2) 0.4032(2) 0.52778(14) 0.0268(7) Uani 1 1 d . . . . .
H51A H 0.938388 0.465779 0.538636 0.032 Uiso 1 1 calc R . . . .
H51B H 0.974814 0.358719 0.546766 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1190(3) 0.2840(2) -0.00407(13) 0.0241(7) Uani 1 1 d . . . . .
H52A H 0.073007 0.252838 -0.032071 0.036 Uiso 1 1 calc GR . . . .
H52B H 0.182403 0.249304 0.000517 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.133506 0.345665 -0.018064 0.036 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.074(2) . ?
Pt1 O2 2.005(2) . ?
Pt1 N1 1.984(2) . ?
Pt1 C1 1.979(3) . ?
Pt1 Pt2 3.41292(18) . ?
O1 C15 1.274(3) . ?
O2 C13 1.297(3) . ?
O3 C4 1.384(4) . ?
O3 C26 1.429(4) . ?
N1 C7 1.373(4) . ?
N1 C11 1.347(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.414(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C7 1.465(4) . ?
C7 C8 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.519(4) . ?
C13 C14 1.404(4) . ?
C14 C15 1.425(4) . ?
C14 C17 1.521(4) . ?
C15 C16 1.512(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.520(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(4) . ?
C21 C22 1.392(4) . ?
C21 C24 1.476(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.318(5) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Pt2 O4 2.066(2) . ?
Pt2 O5 1.995(2) . ?
Pt2 N2 1.992(2) . ?
Pt2 C37 1.977(3) . ?
O4 C39 1.276(3) . ?
O5 C41 1.297(3) . ?
O6 C34 1.380(3) . ?
O6 C52 1.420(4) . ?
N2 C27 1.345(4) . ?
N2 C31 1.369(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 C32 1.466(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.418(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(4) . ?
C34 C35 1.389(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.510(4) . ?
C39 C40 1.414(4) . ?
C40 C41 1.402(4) . ?
C40 C43 1.526(4) . ?
C41 C42 1.515(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(4) . ?
C44 C45 1.384(4) . ?
C44 C49 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(4) . ?
C47 C48 1.403(4) . ?
C47 C50 1.470(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.325(4) . ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O1 Pt1 Pt2 75.12(5) . . ?
O2 Pt1 O1 90.10(8) . . ?
O2 Pt1 Pt2 92.79(5) . . ?
N1 Pt1 O1 92.83(9) . . ?
N1 Pt1 O2 176.89(9) . . ?
N1 Pt1 Pt2 88.94(7) . . ?
C1 Pt1 O1 171.78(10) . . ?
C1 Pt1 O2 95.83(10) . . ?
C1 Pt1 N1 81.15(11) . . ?
C1 Pt1 Pt2 110.15(8) . . ?
C15 O1 Pt1 126.2(2) . . ?
C13 O2 Pt1 125.9(2) . . ?
C4 O3 C26 118.0(3) . . ?
C7 N1 Pt1 117.2(2) . . ?
C11 N1 Pt1 123.0(2) . . ?
C11 N1 C7 119.8(3) . . ?
C2 C1 Pt1 129.0(2) . . ?
C2 C1 C6 116.3(3) . . ?
C6 C1 Pt1 114.6(2) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.9(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
O3 C4 C3 124.2(3) . . ?
C5 C4 O3 116.0(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 114.5(3) . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 C7 123.2(3) . . ?
N1 C7 C6 112.6(3) . . ?
N1 C7 C8 120.2(3) . . ?
C8 C7 C6 127.3(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 121.6(3) . . ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
O2 C13 C12 111.6(3) . . ?
O2 C13 C14 127.9(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 123.6(3) . . ?
C13 C14 C17 119.1(3) . . ?
C15 C14 C17 117.3(3) . . ?
O1 C15 C14 125.9(3) . . ?
O1 C15 C16 113.4(3) . . ?
C14 C15 C16 120.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 108.0 . . ?
C14 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 C14 117.1(2) . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 C23 117.8(3) . . ?
C23 C18 C17 122.6(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C24 119.9(3) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C24 122.2(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C21 C24 H24 116.9 . . ?
C25 C24 C21 126.1(3) . . ?
C25 C24 H24 116.9 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 Pt2 Pt1 75.41(5) . . ?
O5 Pt2 Pt1 92.60(6) . . ?
O5 Pt2 O4 90.98(8) . . ?
N2 Pt2 Pt1 90.60(6) . . ?
N2 Pt2 O4 92.83(9) . . ?
N2 Pt2 O5 175.54(9) . . ?
C37 Pt2 Pt1 107.50(7) . . ?
C37 Pt2 O4 173.78(10) . . ?
C37 Pt2 O5 94.35(10) . . ?
C37 Pt2 N2 81.72(11) . . ?
C39 O4 Pt2 125.3(2) . . ?
C41 O5 Pt2 125.5(2) . . ?
C34 O6 C52 117.2(2) . . ?
C27 N2 Pt2 123.55(18) . . ?
C27 N2 C31 120.2(2) . . ?
C31 N2 Pt2 116.27(19) . . ?
N2 C27 H27 119.3 . . ?
N2 C27 C28 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
N2 C31 C30 120.1(3) . . ?
N2 C31 C32 113.3(2) . . ?
C30 C31 C32 126.6(3) . . ?
C33 C32 C31 123.2(3) . . ?
C33 C32 C37 122.3(3) . . ?
C37 C32 C31 114.5(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
O6 C34 C33 114.9(3) . . ?
O6 C34 C35 124.9(3) . . ?
C33 C34 C35 120.3(3) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C32 C37 Pt2 114.1(2) . . ?
C36 C37 Pt2 129.5(2) . . ?
C36 C37 C32 116.4(2) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
O4 C39 C38 113.3(3) . . ?
O4 C39 C40 125.9(3) . . ?
C40 C39 C38 120.7(3) . . ?
C39 C40 C43 117.1(3) . . ?
C41 C40 C39 124.6(3) . . ?
C41 C40 C43 118.3(3) . . ?
O5 C41 C40 127.2(3) . . ?
O5 C41 C42 111.9(3) . . ?
C40 C41 C42 120.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 108.3 . . ?
C40 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 C40 116.1(2) . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C45 C44 C43 122.5(3) . . ?
C45 C44 C49 118.0(3) . . ?
C49 C44 C43 119.5(2) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 117.3(3) . . ?
C46 C47 C50 119.7(3) . . ?
C48 C47 C50 123.0(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.2 . . ?
C48 C49 C44 121.5(3) . . ?
C48 C49 H49 119.2 . . ?
C47 C50 H50 116.4 . . ?
C51 C50 C47 127.2(3) . . ?
C51 C50 H50 116.4 . . ?
C50 C51 H51A 120.0 . . ?
C50 C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C15 C14 1.6(4) . . . . ?
Pt1 O1 C15 C16 -179.75(17) . . . . ?
Pt1 O2 C13 C12 -176.67(17) . . . . ?
Pt1 O2 C13 C14 2.2(4) . . . . ?
Pt1 N1 C7 C6 0.4(3) . . . . ?
Pt1 N1 C7 C8 -178.6(2) . . . . ?
Pt1 N1 C11 C10 178.7(2) . . . . ?
Pt1 C1 C2 C3 -176.7(2) . . . . ?
Pt1 C1 C6 C5 177.7(2) . . . . ?
Pt1 C1 C6 C7 -2.0(3) . . . . ?
O2 C13 C14 C15 -7.0(5) . . . . ?
O2 C13 C14 C17 174.5(3) . . . . ?
O3 C4 C5 C6 -178.3(2) . . . . ?
N1 C7 C8 C9 -0.8(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C6 C7 N1 1.0(3) . . . . ?
C1 C6 C7 C8 179.9(3) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C1 C6 C7 -179.1(2) . . . . ?
C2 C3 C4 O3 178.7(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C7 178.7(3) . . . . ?
C5 C6 C7 N1 -178.6(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C7 C8 C9 -179.6(3) . . . . ?
C7 N1 C11 C10 -2.2(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 N1 0.6(5) . . . . ?
C11 N1 C7 C6 -178.7(2) . . . . ?
C11 N1 C7 C8 2.3(4) . . . . ?
C12 C13 C14 C15 171.8(3) . . . . ?
C12 C13 C14 C17 -6.7(4) . . . . ?
C13 C14 C15 O1 4.8(4) . . . . ?
C13 C14 C15 C16 -173.8(3) . . . . ?
C13 C14 C17 C18 101.5(3) . . . . ?
C14 C17 C18 C19 157.5(3) . . . . ?
C14 C17 C18 C23 -23.1(5) . . . . ?
C15 C14 C17 C18 -77.1(4) . . . . ?
C17 C14 C15 O1 -176.7(3) . . . . ?
C17 C14 C15 C16 4.7(4) . . . . ?
C17 C18 C19 C20 -179.5(3) . . . . ?
C17 C18 C23 C22 179.6(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C19 C20 C21 C24 178.1(3) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C20 C21 C24 C25 174.9(3) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C22 C21 C24 C25 -6.0(5) . . . . ?
C23 C18 C19 C20 1.1(5) . . . . ?
C24 C21 C22 C23 -177.9(3) . . . . ?
C26 O3 C4 C3 1.1(4) . . . . ?
C26 O3 C4 C5 -179.9(3) . . . . ?
Pt2 O4 C39 C38 176.36(17) . . . . ?
Pt2 O4 C39 C40 -5.1(4) . . . . ?
Pt2 O5 C41 C40 -6.2(4) . . . . ?
Pt2 O5 C41 C42 171.89(18) . . . . ?
Pt2 N2 C27 C28 -176.7(2) . . . . ?
Pt2 N2 C31 C30 178.24(19) . . . . ?
Pt2 N2 C31 C32 -1.9(3) . . . . ?
O4 C39 C40 C41 -1.8(5) . . . . ?
O4 C39 C40 C43 -178.6(2) . . . . ?
O6 C34 C35 C36 -179.6(3) . . . . ?
N2 C27 C28 C29 -1.0(4) . . . . ?
N2 C31 C32 C33 -179.9(2) . . . . ?
N2 C31 C32 C37 0.8(3) . . . . ?
C27 N2 C31 C30 -0.3(4) . . . . ?
C27 N2 C31 C32 179.6(2) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C28 C29 C30 C31 2.6(4) . . . . ?
C29 C30 C31 N2 -1.9(4) . . . . ?
C29 C30 C31 C32 178.3(3) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C30 C31 C32 C37 -179.3(2) . . . . ?
C31 N2 C27 C28 1.7(4) . . . . ?
C31 C32 C33 C34 -178.7(3) . . . . ?
C31 C32 C37 Pt2 0.6(3) . . . . ?
C31 C32 C37 C36 179.8(2) . . . . ?
C32 C33 C34 O6 178.9(2) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C33 C32 C37 Pt2 -178.7(2) . . . . ?
C33 C32 C37 C36 0.6(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C35 C36 C37 Pt2 177.8(2) . . . . ?
C35 C36 C37 C32 -1.3(4) . . . . ?
C37 C32 C33 C34 0.5(4) . . . . ?
C38 C39 C40 C41 176.7(3) . . . . ?
C38 C39 C40 C43 -0.1(4) . . . . ?
C39 C40 C41 O5 8.1(5) . . . . ?
C39 C40 C41 C42 -169.8(3) . . . . ?
C39 C40 C43 C44 79.4(3) . . . . ?
C40 C43 C44 C45 20.9(5) . . . . ?
C40 C43 C44 C49 -160.3(3) . . . . ?
C41 C40 C43 C44 -97.6(3) . . . . ?
C43 C40 C41 O5 -175.1(3) . . . . ?
C43 C40 C41 C42 6.9(4) . . . . ?
C43 C44 C45 C46 179.0(3) . . . . ?
C43 C44 C49 C48 -179.4(3) . . . . ?
C44 C45 C46 C47 0.5(5) . . . . ?
C45 C44 C49 C48 -0.5(5) . . . . ?
C45 C46 C47 C48 -0.7(5) . . . . ?
C45 C46 C47 C50 179.6(3) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C46 C47 C50 C51 -175.3(3) . . . . ?
C47 C48 C49 C44 0.4(5) . . . . ?
C48 C47 C50 C51 5.0(5) . . . . ?
C49 C44 C45 C46 0.1(5) . . . . ?
C50 C47 C48 C49 179.9(3) . . . . ?
C52 O6 C34 C33 179.7(3) . . . . ?
C52 O6 C34 C35 -0.5(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id DMM-I-78
_olex2_submission_special_instructions 'No special instructions were received'
