# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mrc_yz_289_0m
_database_code_depnum_ccdc_archive 'CCDC 1546460'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 N2 P2 Pt'
_chemical_formula_sum            'C26 H38 N2 P2 Pt'
_chemical_formula_weight         635.61
_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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8056(4)
_cell_length_b                   11.2252(5)
_cell_length_c                   14.0390(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4820(18)
_cell_angle_gamma                90
_cell_volume                     1330.66(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    106.05
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0757 before and 0.0349 after correction. The Ratio of minimum to maximum transmission is 0.7103. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method 'Slow evaporation from CH2Cl2/Hexanes'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10280
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.036
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_temperature      106.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3038
_reflns_number_total             4154
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0050P)²+1.1050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0410
_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 bond restraints
 C5, C6, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim N1: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
Uanis(N1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C8(H8A,H8B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.0000 0.5000 0.0000 0.01049(4) Uani 1 2 d S T P . .
P1 P 0.24772(7) 0.44521(6) 0.09737(5) 0.01236(12) Uani 1 1 d . . . . .
C2 C -0.1081(3) 0.5795(2) 0.19062(19) 0.0158(5) Uani 1 1 d . . . . .
C3 C -0.1625(3) 0.6130(2) 0.27356(19) 0.0148(5) Uani 1 1 d . . . . .
C1 C -0.0660(3) 0.5508(2) 0.11905(19) 0.0158(5) Uani 1 1 d . . . . .
C12 C 0.3915(3) 0.5602(2) 0.0921(2) 0.0179(5) Uani 1 1 d . . . . .
H12A H 0.4997 0.5305 0.1244 0.022 Uiso 1 1 calc R . . . .
H12B H 0.3837 0.5781 0.0219 0.022 Uiso 1 1 calc R . . . .
C8 C 0.2647(3) 0.4272(2) 0.22889(18) 0.0171(5) Uani 1 1 d . . . . .
H8A H 0.2269 0.5013 0.2529 0.021 Uiso 1 1 calc R . . . .
H8B H 0.1928 0.3622 0.2360 0.021 Uiso 1 1 calc R . . . .
C10 C 0.3266(3) 0.3090(2) 0.0595(2) 0.0193(6) Uani 1 1 d . . . . .
H10A H 0.3328 0.3186 -0.0094 0.023 Uiso 1 1 calc R . . . .
H10B H 0.4354 0.2961 0.1030 0.023 Uiso 1 1 calc R . . . .
C11 C 0.2269(4) 0.2004(2) 0.0644(2) 0.0304(7) Uani 1 1 d . . . . .
H11A H 0.1174 0.2145 0.0247 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.2293 0.1855 0.1336 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.2695 0.1311 0.0382 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.4303(3) 0.3996(3) 0.2964(2) 0.0259(6) Uani 1 1 d . . . . .
H9A H 0.5058 0.4579 0.2846 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.4617 0.3194 0.2819 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.4295 0.4039 0.3660 0.039 Uiso 1 1 calc GR . . . .
C13 C 0.3629(3) 0.6742(2) 0.1441(2) 0.0241(6) Uani 1 1 d . . . . .
H13A H 0.2499 0.6940 0.1226 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.4239 0.7396 0.1268 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.3966 0.6620 0.2162 0.036 Uiso 1 1 calc GR . . . .
C4 C -0.2493(3) 0.7172(2) 0.2740(2) 0.0247(6) Uani 1 1 d . . . . .
H4 H -0.2692 0.7708 0.2195 0.030 Uiso 1 1 calc R . . . .
C7 C -0.1330(3) 0.5418(3) 0.3587(2) 0.0255(6) Uani 1 1 d . . . . .
H7 H -0.0696 0.4727 0.3616 0.031 Uiso 1 1 calc R . . . .
C6 C -0.2745(4) 0.6628(4) 0.4307(3) 0.0509(11) Uani 1 1 d . U . . .
H6 H -0.3175 0.6791 0.4842 0.061 Uiso 1 1 calc R . . . .
N1 N -0.1876(3) 0.5644(3) 0.43596(19) 0.0436(7) Uani 1 1 d . U . . .
C5 C -0.3056(3) 0.7413(3) 0.3536(3) 0.0410(9) Uani 1 1 d . U . . .
H5 H -0.3651 0.8116 0.3550 0.049 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 P1 2.3050(6) 3_565 ?
Pt1 P1 2.3050(6) . ?
Pt1 C1 2.002(3) 3_565 ?
Pt1 C1 2.002(3) . ?
P1 C12 1.824(3) . ?
P1 C8 1.821(3) . ?
P1 C10 1.820(3) . ?
C2 C3 1.429(4) . ?
C2 C1 1.209(4) . ?
C3 C4 1.398(3) . ?
C3 C7 1.400(4) . ?
C12 C13 1.528(4) . ?
C8 C9 1.528(3) . ?
C10 C11 1.515(4) . ?
C4 C5 1.373(4) . ?
C7 N1 1.329(4) . ?
C6 N1 1.334(5) . ?
C6 C5 1.362(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
P1 Pt1 P1 180.0 3_565 . ?
C1 Pt1 P1 91.78(7) . . ?
C1 Pt1 P1 88.22(7) . 3_565 ?
C1 Pt1 P1 91.78(7) 3_565 3_565 ?
C1 Pt1 P1 88.22(7) 3_565 . ?
C1 Pt1 C1 180.00(12) 3_565 . ?
C12 P1 Pt1 109.75(8) . . ?
C8 P1 Pt1 115.01(8) . . ?
C8 P1 C12 105.13(12) . . ?
C10 P1 Pt1 115.22(9) . . ?
C10 P1 C12 104.85(12) . . ?
C10 P1 C8 105.95(12) . . ?
C1 C2 C3 178.3(3) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 C7 116.3(3) . . ?
C7 C3 C2 121.5(2) . . ?
C2 C1 Pt1 178.7(2) . . ?
C13 C12 P1 111.30(19) . . ?
C9 C8 P1 116.15(19) . . ?
C11 C10 P1 112.85(19) . . ?
C5 C4 C3 119.5(3) . . ?
N1 C7 C3 124.5(3) . . ?
N1 C6 C5 124.3(3) . . ?
C7 N1 C6 116.5(3) . . ?
C6 C5 C4 118.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1546458'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 N2 P2 Pt'
_chemical_formula_sum            'C26 H38 N2 P2 Pt'
_chemical_formula_weight         635.61
_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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0413(4)
_cell_length_b                   10.8299(5)
_cell_length_c                   14.3021(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.3670(10)
_cell_angle_gamma                90
_cell_volume                     1336.57(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    99.67
_cell_measurement_theta_max      28.349
_cell_measurement_theta_min      3.039
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.384
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0754 before and 0.0440 after correction. The Ratio of minimum to maximum transmission is 0.7998. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Slow evaporation from methanol'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14476
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      99.67
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2904
_reflns_number_total             3318
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+1.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0434
_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:
 C12(H12a,H12b), C10(H10a,H10b), C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C13(H13a,H13b,H13c), C11(H11a,H11b,H11c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.0000 0.5000 0.0000 0.01079(4) Uani 1 2 d S T P . .
P1 P -0.22284(6) 0.41337(5) -0.10152(4) 0.01393(10) Uani 1 1 d . . . . .
C1 C -0.0761(2) 0.4574(2) 0.11336(15) 0.0155(4) Uani 1 1 d . . . . .
C4 C -0.1356(3) 0.49888(17) 0.34568(19) 0.0193(5) Uani 1 1 d . . . . .
H4 H -0.0952 0.5778 0.3377 0.023 Uiso 1 1 calc R . . . .
C2 C -0.1175(2) 0.43311(19) 0.18412(15) 0.0169(4) Uani 1 1 d . . . . .
C3 C -0.1551(2) 0.40918(19) 0.27287(14) 0.0148(4) Uani 1 1 d . . . . .
C5 C -0.1756(3) 0.4719(2) 0.42968(18) 0.0242(5) Uani 1 1 d . . . . .
H5 H -0.1626 0.5350 0.4776 0.029 Uiso 1 1 calc R . . . .
C6 C -0.2111(2) 0.2943(2) 0.29217(15) 0.0194(4) Uani 1 1 d . . . . .
H6 H -0.2248 0.2290 0.2461 0.023 Uiso 1 1 calc R . . . .
N1 N -0.2311(2) 0.36373(19) 0.44795(14) 0.0264(4) Uani 1 1 d . . . . .
C7 C -0.2465(3) 0.2769(2) 0.37920(17) 0.0249(5) Uani 1 1 d . . . . .
H7 H -0.2841 0.1982 0.3907 0.030 Uiso 1 1 calc R . . . .
C12 C -0.3964(3) 0.49152(18) -0.0922(2) 0.0209(5) Uani 1 1 d . . . . .
H12A H -0.4886 0.4466 -0.1328 0.025 Uiso 1 1 calc R . . . .
H12B H -0.3980 0.4877 -0.0234 0.025 Uiso 1 1 calc R . . . .
C10 C -0.2369(2) 0.4107(2) -0.23146(14) 0.0191(4) Uani 1 1 d . . . . .
H10A H -0.2230 0.4961 -0.2521 0.023 Uiso 1 1 calc R . . . .
H10B H -0.1496 0.3609 -0.2395 0.023 Uiso 1 1 calc R . . . .
C8 C -0.2508(2) 0.25434(19) -0.06852(16) 0.0189(4) Uani 1 1 d . . . . .
H8A H -0.2574 0.2525 -0.0007 0.023 Uiso 1 1 calc R . . . .
H8B H -0.3504 0.2234 -0.1124 0.023 Uiso 1 1 calc R . . . .
C9 C -0.1209(3) 0.1688(2) -0.07552(16) 0.0234(5) Uani 1 1 d . . . . .
H9A H -0.1202 0.1639 -0.1438 0.035 Uiso 1 1 calc GR . . . .
H9B H -0.1376 0.0863 -0.0525 0.035 Uiso 1 1 calc GR . . . .
H9C H -0.0213 0.2012 -0.0348 0.035 Uiso 1 1 calc GR . . . .
C13 C -0.4083(3) 0.6256(2) -0.12447(17) 0.0267(5) Uani 1 1 d . . . . .
H13A H -0.4222 0.6298 -0.1950 0.040 Uiso 1 1 calc GR . . . .
H13B H -0.3132 0.6693 -0.0890 0.040 Uiso 1 1 calc GR . . . .
H13C H -0.4972 0.6642 -0.1102 0.040 Uiso 1 1 calc GR . . . .
C11 C -0.3870(3) 0.3596(2) -0.30087(17) 0.0302(5) Uani 1 1 d . . . . .
H11A H -0.3798 0.3588 -0.3679 0.045 Uiso 1 1 calc GR . . . .
H11B H -0.4741 0.4119 -0.2981 0.045 Uiso 1 1 calc GR . . . .
H11C H -0.4036 0.2753 -0.2812 0.045 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 P1 2.3024(5) 3_565 ?
Pt1 P1 2.3024(5) . ?
Pt1 C1 1.995(2) 3_565 ?
Pt1 C1 1.995(2) . ?
P1 C12 1.823(2) . ?
P1 C10 1.825(2) . ?
P1 C8 1.823(2) . ?
C1 C2 1.208(3) . ?
C4 C3 1.396(3) . ?
C4 C5 1.385(4) . ?
C2 C3 1.432(3) . ?
C3 C6 1.401(3) . ?
C5 N1 1.330(3) . ?
C6 C7 1.387(3) . ?
N1 C7 1.337(3) . ?
C12 C13 1.518(3) . ?
C10 C11 1.527(3) . ?
C8 C9 1.523(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
P1 Pt1 P1 180.0 3_565 . ?
C1 Pt1 P1 88.24(6) . . ?
C1 Pt1 P1 91.76(6) . 3_565 ?
C1 Pt1 P1 88.24(6) 3_565 3_565 ?
C1 Pt1 P1 91.76(6) 3_565 . ?
C1 Pt1 C1 180.0 3_565 . ?
C12 P1 Pt1 112.04(8) . . ?
C12 P1 C10 106.39(11) . . ?
C12 P1 C8 103.34(10) . . ?
C10 P1 Pt1 115.49(7) . . ?
C8 P1 Pt1 112.62(7) . . ?
C8 P1 C10 106.01(10) . . ?
C2 C1 Pt1 177.80(18) . . ?
C5 C4 C3 119.5(2) . . ?
C1 C2 C3 175.2(2) . . ?
C4 C3 C2 121.64(19) . . ?
C4 C3 C6 116.32(19) . . ?
C6 C3 C2 122.04(19) . . ?
N1 C5 C4 124.6(2) . . ?
C7 C6 C3 119.4(2) . . ?
C5 N1 C7 115.93(19) . . ?
N1 C7 C6 124.2(2) . . ?
C13 C12 P1 113.99(17) . . ?
C11 C10 P1 116.48(16) . . ?
C9 C8 P1 112.83(15) . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen MicroLoop'
_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_mrc_4_ethynyl_phos_methyl_0m
_database_code_depnum_ccdc_archive 'CCDC 1546459'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 N2 P2 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H44 F6 N2 O6 P2 Pt S2'
_chemical_formula_weight         963.82
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9273(5)
_cell_length_b                   8.9819(5)
_cell_length_c                   13.1473(7)
_cell_angle_alpha                75.641(2)
_cell_angle_beta                 76.921(2)
_cell_angle_gamma                68.656(2)
_cell_volume                     940.35(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.389
_cell_measurement_theta_min      2.866
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1108 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.7516. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapor diffusion of ether in to DCM'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4699
_reflns_number_total             4699
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.095
_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)+(0.0190P)²+0.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0435
_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:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.0000 0.5000 1.0000 0.00711(4) Uani 1 2 d S T P . .
P1 P -0.16535(5) 0.69121(5) 1.10113(4) 0.00853(9) Uani 1 1 d . . . . .
S1 S 0.42290(6) -0.63682(6) 1.36405(4) 0.01521(10) Uani 1 1 d . . . . .
F3 F 0.51099(19) -0.86430(17) 1.24901(13) 0.0342(3) Uani 1 1 d . . . . .
N4 N 0.0816(2) -0.19321(18) 1.44960(12) 0.0105(3) Uani 1 1 d . . . . .
F1 F 0.59846(18) -0.66574(18) 1.17624(11) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.0134(2) 0.3175(2) 1.12327(15) 0.0113(3) Uani 1 1 d . . . . .
F2 F 0.3460(2) -0.6376(2) 1.18403(13) 0.0446(4) Uani 1 1 d . . . . .
O1 O 0.3846(2) -0.4633(2) 1.33409(14) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.2862(2) -0.6892(2) 1.41703(14) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.0436(2) 0.0704(2) 1.28329(14) 0.0103(3) Uani 1 1 d . . . . .
C4 C 0.1938(2) -0.0127(2) 1.31960(15) 0.0131(4) Uani 1 1 d . . . . .
H4 H 0.2852 0.0216 1.2870 0.016 Uiso 1 1 calc R . . . .
C7 C -0.0659(2) -0.1149(2) 1.41803(15) 0.0122(3) Uani 1 1 d . . . . .
H7 H -0.1553 -0.1509 1.4530 0.015 Uiso 1 1 calc R . . . .
C2 C 0.0258(2) 0.2039(2) 1.19679(15) 0.0126(3) Uani 1 1 d . . . . .
C6 C -0.0878(2) 0.0162(2) 1.33602(15) 0.0127(3) Uani 1 1 d . . . . .
H6 H -0.1921 0.0705 1.3149 0.015 Uiso 1 1 calc R . . . .
O3 O 0.5708(2) -0.7206(3) 1.40844(14) 0.0367(4) Uani 1 1 d . . . . .
C15 C 0.4715(3) -0.7027(2) 1.23655(17) 0.0172(4) Uani 1 1 d . . . . .
C8 C 0.1033(2) -0.3374(2) 1.53539(15) 0.0149(4) Uani 1 1 d . . . . .
H8A H 0.0015 -0.3264 1.5851 0.022 Uiso 1 1 calc GR . . . .
H8B H 0.1899 -0.3465 1.5732 0.022 Uiso 1 1 calc GR . . . .
H8C H 0.1328 -0.4352 1.5048 0.022 Uiso 1 1 calc GR . . . .
C5 C 0.2098(2) -0.1431(2) 1.40184(15) 0.0134(4) Uani 1 1 d . . . . .
H5 H 0.3124 -0.1987 1.4254 0.016 Uiso 1 1 calc R . . . .
C9 C -0.2208(2) 0.6107(2) 1.24043(15) 0.0136(4) Uani 1 1 d . . . . .
H9A H -0.2693 0.5260 1.2443 0.016 Uiso 1 1 calc R . . . .
H9B H -0.1203 0.5574 1.2732 0.016 Uiso 1 1 calc R . . . .
C11 C -0.3555(2) 0.8149(2) 1.05126(15) 0.0135(4) Uani 1 1 d . . . . .
H11A H -0.4120 0.9043 1.0918 0.016 Uiso 1 1 calc R . . . .
H11B H -0.3308 0.8642 0.9759 0.016 Uiso 1 1 calc R . . . .
C10 C -0.3397(3) 0.7353(2) 1.30617(16) 0.0178(4) Uani 1 1 d . . . . .
H10A H -0.4424 0.7847 1.2773 0.027 Uiso 1 1 calc GR . . . .
H10B H -0.2932 0.8199 1.3035 0.027 Uiso 1 1 calc GR . . . .
H10C H -0.3597 0.6813 1.3800 0.027 Uiso 1 1 calc GR . . . .
C13 C -0.0705(2) 0.8405(2) 1.09906(16) 0.0149(4) Uani 1 1 d . . . . .
H13A H -0.0608 0.9047 1.0263 0.018 Uiso 1 1 calc R . . . .
H13B H -0.1416 0.9161 1.1470 0.018 Uiso 1 1 calc R . . . .
C12 C -0.4691(3) 0.7182(3) 1.05959(17) 0.0202(4) Uani 1 1 d . . . . .
H12A H -0.5620 0.7867 1.0229 0.030 Uiso 1 1 calc GR . . . .
H12B H -0.5082 0.6838 1.1346 0.030 Uiso 1 1 calc GR . . . .
H12C H -0.4100 0.6222 1.0266 0.030 Uiso 1 1 calc GR . . . .
C14 C 0.0979(3) 0.7638(3) 1.1331(2) 0.0253(5) Uani 1 1 d . . . . .
H14A H 0.1683 0.6868 1.0869 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.0883 0.7062 1.2068 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.1450 0.8490 1.1273 0.038 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 P1 2.3012(5) 2_567 ?
Pt1 P1 2.3012(5) . ?
Pt1 C1 1.9888(19) 2_567 ?
Pt1 C1 1.9889(19) . ?
P1 C9 1.8207(19) . ?
P1 C11 1.8207(19) . ?
P1 C13 1.8202(19) . ?
S1 O1 1.4383(18) . ?
S1 O2 1.4371(16) . ?
S1 O3 1.4343(18) . ?
S1 C15 1.823(2) . ?
F3 C15 1.339(2) . ?
N4 C7 1.352(2) . ?
N4 C8 1.476(2) . ?
N4 C5 1.348(2) . ?
F1 C15 1.327(2) . ?
C1 C2 1.210(3) . ?
F2 C15 1.322(3) . ?
C3 C4 1.403(3) . ?
C3 C2 1.422(2) . ?
C3 C6 1.405(3) . ?
C4 C5 1.372(3) . ?
C7 C6 1.373(3) . ?
C9 C10 1.525(3) . ?
C11 C12 1.529(3) . ?
C13 C14 1.527(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
P1 Pt1 P1 180.0 . 2_567 ?
C1 Pt1 P1 87.03(5) 2_567 . ?
C1 Pt1 P1 92.97(5) . . ?
C1 Pt1 P1 92.97(5) 2_567 2_567 ?
C1 Pt1 P1 87.03(5) . 2_567 ?
C1 Pt1 C1 180.0 2_567 . ?
C9 P1 Pt1 115.21(6) . . ?
C9 P1 C11 106.20(9) . . ?
C11 P1 Pt1 113.62(7) . . ?
C13 P1 Pt1 111.27(7) . . ?
C13 P1 C9 106.38(9) . . ?
C13 P1 C11 103.21(9) . . ?
O1 S1 C15 102.99(10) . . ?
O2 S1 O1 114.38(11) . . ?
O2 S1 C15 103.36(10) . . ?
O3 S1 O1 115.11(13) . . ?
O3 S1 O2 115.67(12) . . ?
O3 S1 C15 102.82(10) . . ?
C7 N4 C8 119.69(16) . . ?
C5 N4 C7 120.62(16) . . ?
C5 N4 C8 119.67(16) . . ?
C2 C1 Pt1 178.11(17) . . ?
C4 C3 C2 121.17(17) . . ?
C4 C3 C6 117.18(16) . . ?
C6 C3 C2 121.65(17) . . ?
C5 C4 C3 120.49(17) . . ?
N4 C7 C6 120.76(17) . . ?
C1 C2 C3 178.8(2) . . ?
C7 C6 C3 120.22(17) . . ?
F3 C15 S1 111.47(15) . . ?
F1 C15 S1 111.92(14) . . ?
F1 C15 F3 106.02(17) . . ?
F2 C15 S1 111.28(15) . . ?
F2 C15 F3 106.88(18) . . ?
F2 C15 F1 108.99(19) . . ?
N4 C5 C4 120.71(17) . . ?
C10 C9 P1 115.47(13) . . ?
C12 C11 P1 113.08(14) . . ?
C14 C13 P1 113.05(14) . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen MicroLoop'
_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_mrc_3_methylated_0m
_database_code_depnum_ccdc_archive 'CCDC 1546457'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 N2 P2 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H44 F6 N2 O6 P2 Pt S2'
_chemical_formula_weight         963.82
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9921(4)
_cell_length_b                   20.8912(9)
_cell_length_c                   10.4273(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.2838(12)
_cell_angle_gamma                90
_cell_volume                     1880.25(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    105.49
_cell_measurement_theta_max      31.050
_cell_measurement_theta_min      3.062
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0799 before and 0.0386 after correction. The Ratio of minimum to maximum transmission is 0.7229. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_recrystallization_method 'Vapor diffusion of ether into methanol'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_temperature      105.49
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5254
_reflns_number_total             6007
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.175
_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)+(0.0150P)²+1.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.0000 0.0000 0.00843(3) Uani 1 2 d S T P . .
P1 P 0.37053(5) 0.04503(2) 0.13978(4) 0.01149(7) Uani 1 1 d . . . . .
S1 S -0.12513(5) 0.18272(2) 0.56469(4) 0.01566(7) Uani 1 1 d . . . . .
N1 N 0.89396(15) 0.28204(6) 0.15036(13) 0.0139(2) Uani 1 1 d . . . . .
C1 C 0.62649(18) 0.07944(7) 0.02453(15) 0.0121(3) Uani 1 1 d . . . . .
C3 C 0.78417(17) 0.18681(7) 0.03876(15) 0.0119(3) Uani 1 1 d . . . . .
C2 C 0.69939(18) 0.12895(7) 0.03718(15) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.81137(17) 0.22812(7) 0.14788(15) 0.0128(3) Uani 1 1 d . . . . .
C6 C 0.95276(19) 0.29840(8) 0.04884(17) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.84227(19) 0.20413(8) -0.06809(16) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.9267(2) 0.26008(8) -0.06212(18) 0.0191(3) Uani 1 1 d . . . . .
C8 C 0.9200(3) 0.32499(9) 0.26669(19) 0.0245(4) Uani 1 1 d . . . . .
F3 F -0.10014(14) 0.09336(7) 0.39585(14) 0.0401(3) Uani 1 1 d . . . . .
F1 F 0.08708(16) 0.09451(7) 0.57711(15) 0.0456(4) Uani 1 1 d . . . . .
O3 O -0.20839(15) 0.13811(6) 0.62546(13) 0.0222(3) Uani 1 1 d . . . . .
F2 F 0.07518(14) 0.16584(6) 0.42686(13) 0.0343(3) Uani 1 1 d . . . . .
O1 O -0.00927(16) 0.22034(7) 0.65735(14) 0.0300(3) Uani 1 1 d . . . . .
O2 O -0.22023(16) 0.21735(7) 0.45177(13) 0.0278(3) Uani 1 1 d . . . . .
C15 C -0.01039(19) 0.13114(10) 0.48749(17) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.2162(2) -0.00437(8) 0.16987(19) 0.0184(3) Uani 1 1 d . . . . .
C13 C 0.4988(2) 0.06453(8) 0.30407(16) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.2800(2) 0.12070(8) 0.07444(18) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.5973(3) 0.00781(10) 0.3708(2) 0.0278(4) Uani 1 1 d . . . . .
C12 C 0.1145(2) 0.02749(10) 0.2466(2) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.1599(2) 0.11172(10) -0.0602(2) 0.0261(4) Uani 1 1 d . . . . .
H7 H 0.772(2) 0.2215(9) 0.2196(19) 0.012(5) Uiso 1 1 d . . . . .
H13A H 0.565(3) 0.0986(11) 0.292(2) 0.026(6) Uiso 1 1 d . . . . .
H9A H 0.233(2) 0.1399(10) 0.141(2) 0.018(5) Uiso 1 1 d . . . . .
H6 H 1.013(2) 0.3366(10) 0.061(2) 0.019(5) Uiso 1 1 d . . . . .
H5 H 0.967(2) 0.2716(10) -0.133(2) 0.021(5) Uiso 1 1 d . . . . .
H14A H 0.663(3) -0.0077(11) 0.312(3) 0.035(7) Uiso 1 1 d . . . . .
H11A H 0.156(3) -0.0183(11) 0.083(2) 0.023(5) Uiso 1 1 d . . . . .
H13B H 0.435(2) 0.0810(10) 0.362(2) 0.024(5) Uiso 1 1 d . . . . .
H14B H 0.669(3) 0.0195(12) 0.458(3) 0.034(6) Uiso 1 1 d . . . . .
H12A H 0.180(3) 0.0457(11) 0.330(2) 0.029(6) Uiso 1 1 d . . . . .
H9B H 0.360(2) 0.1478(10) 0.068(2) 0.021(5) Uiso 1 1 d . . . . .
H8A H 0.917(3) 0.3021(12) 0.340(3) 0.040(7) Uiso 1 1 d . . . . .
H10A H 0.131(3) 0.1507(12) -0.105(2) 0.030(6) Uiso 1 1 d . . . . .
H4 H 0.828(2) 0.1770(10) -0.142(2) 0.019(5) Uiso 1 1 d . . . . .
H12B H 0.052(3) 0.0618(11) 0.197(2) 0.025(6) Uiso 1 1 d . . . . .
H8B H 1.016(3) 0.3476(13) 0.284(3) 0.049(8) Uiso 1 1 d . . . . .
H10B H 0.068(3) 0.0923(12) -0.047(2) 0.039(7) Uiso 1 1 d . . . . .
H11B H 0.270(2) -0.0445(11) 0.220(2) 0.026(6) Uiso 1 1 d . . . . .
H10C H 0.205(3) 0.0828(11) -0.120(2) 0.031(6) Uiso 1 1 d . . . . .
H14C H 0.530(3) -0.0282(13) 0.388(3) 0.039(7) Uiso 1 1 d . . . . .
H12C H 0.041(4) -0.0041(11) 0.264(3) 0.041(8) Uiso 1 1 d . . . . .
H8C H 0.841(4) 0.3574(15) 0.250(3) 0.062(9) Uiso 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 P1 2.3057(4) . ?
Pt1 P1 2.3057(4) 3_655 ?
Pt1 C1 1.9876(15) . ?
Pt1 C1 1.9875(15) 3_655 ?
P1 C11 1.8255(17) . ?
P1 C13 1.8229(17) . ?
P1 C9 1.8204(17) . ?
S1 O3 1.4479(13) . ?
S1 O1 1.4396(14) . ?
S1 O2 1.4410(13) . ?
S1 C15 1.8275(18) . ?
N1 C7 1.345(2) . ?
N1 C6 1.353(2) . ?
N1 C8 1.474(2) . ?
C1 C2 1.212(2) . ?
C3 C2 1.427(2) . ?
C3 C7 1.394(2) . ?
C3 C4 1.404(2) . ?
C6 C5 1.372(2) . ?
C4 C5 1.386(2) . ?
F3 C15 1.325(2) . ?
F1 C15 1.329(2) . ?
F2 C15 1.338(2) . ?
C11 C12 1.527(2) . ?
C13 C14 1.525(3) . ?
C9 C10 1.524(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
P1 Pt1 P1 180.0 3_655 . ?
C1 Pt1 P1 92.86(4) 3_655 . ?
C1 Pt1 P1 87.14(4) 3_655 3_655 ?
C1 Pt1 P1 92.86(4) . 3_655 ?
C1 Pt1 P1 87.14(4) . . ?
C1 Pt1 C1 180.0 3_655 . ?
C11 P1 Pt1 114.88(6) . . ?
C13 P1 Pt1 112.75(6) . . ?
C13 P1 C11 106.01(8) . . ?
C9 P1 Pt1 111.70(6) . . ?
C9 P1 C11 105.89(8) . . ?
C9 P1 C13 104.85(8) . . ?
O3 S1 C15 103.79(8) . . ?
O1 S1 O3 115.05(8) . . ?
O1 S1 O2 115.23(9) . . ?
O1 S1 C15 103.05(8) . . ?
O2 S1 O3 114.81(8) . . ?
O2 S1 C15 102.42(8) . . ?
C7 N1 C6 122.08(14) . . ?
C7 N1 C8 119.01(14) . . ?
C6 N1 C8 118.91(14) . . ?
C2 C1 Pt1 177.88(14) . . ?
C7 C3 C2 120.32(14) . . ?
C7 C3 C4 117.96(14) . . ?
C4 C3 C2 121.71(14) . . ?
C1 C2 C3 174.51(16) . . ?
N1 C7 C3 120.24(14) . . ?
N1 C6 C5 120.03(15) . . ?
C5 C4 C3 120.19(15) . . ?
C6 C5 C4 119.48(15) . . ?
F3 C15 S1 111.34(12) . . ?
F3 C15 F1 108.20(18) . . ?
F3 C15 F2 107.27(15) . . ?
F1 C15 S1 111.84(12) . . ?
F1 C15 F2 106.91(14) . . ?
F2 C15 S1 111.05(13) . . ?
C12 C11 P1 116.08(12) . . ?
C14 C13 P1 112.86(13) . . ?
C10 C9 P1 111.40(12) . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       ', Luminescent'
