# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Rillema11
_database_code_depnum_ccdc_archive 'CCDC 1401839'
_audit_update_record             
;
2015-05-19 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-01-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
(2,2'-biphenyl)(4,4'-dibromo-2,2'-bipyridyl)platinum(II)
_chemical_formula_moiety         'C22 H14 Br2 N2 Pt'
_chemical_formula_sum            'C22 H14 Br2 N2 Pt'
_chemical_formula_weight         661.26
_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'
Br Br -0.2901 2.4595 '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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2532(17)
_cell_length_b                   20.093(4)
_cell_length_c                   24.757(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3608.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.362
_cell_measurement_theta_min      3.097
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    12.217
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.4602.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_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 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2845
_reflns_number_total             3689
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.039
_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)+(0.0227P)²+3.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.17995(4) 0.30982(2) 0.50771(2) 0.01669(8) Uani 1 1 d . . . . .
Br1 Br -0.10200(10) 0.44370(3) 0.27179(3) 0.02086(17) Uani 1 1 d . . . . .
Br2 Br 0.33161(10) 0.09102(3) 0.30744(3) 0.02339(17) Uani 1 1 d . . . . .
N1 N 0.1236(8) 0.3605(3) 0.4348(2) 0.0191(13) Uani 1 1 d . . . . .
N2 N 0.1757(8) 0.2311(2) 0.4502(2) 0.0162(12) Uani 1 1 d . . . . .
C1 C 0.2598(9) 0.3836(3) 0.5562(3) 0.0174(15) Uani 1 1 d . . . . .
C2 C 0.1686(9) 0.2616(3) 0.5786(3) 0.0189(15) Uani 1 1 d . . . . .
C3 C 0.0630(9) 0.4240(3) 0.4304(3) 0.0194(16) Uani 1 1 d . . . . .
H3 H 0.0662 0.4514 0.4617 0.023 Uiso 1 1 calc R . . . .
C4 C -0.0025(9) 0.4510(3) 0.3835(3) 0.0171(15) Uani 1 1 d . . . . .
H4 H -0.0429 0.4960 0.3822 0.021 Uiso 1 1 calc R . . . .
C5 C -0.0085(9) 0.4116(3) 0.3383(3) 0.0188(16) Uani 1 1 d . . . . .
C6 C 0.0476(9) 0.3454(3) 0.3411(3) 0.0188(16) Uani 1 1 d . . . . .
H6 H 0.0436 0.3175 0.3102 0.023 Uiso 1 1 calc R . . . .
C7 C 0.1097(9) 0.3216(3) 0.3905(3) 0.0189(16) Uani 1 1 d . . . . .
C8 C 0.1648(9) 0.2511(3) 0.3977(3) 0.0180(15) Uani 1 1 d . . . . .
C9 C 0.2099(9) 0.2113(3) 0.3553(3) 0.0203(16) Uani 1 1 d . . . . .
H9 H 0.2040 0.2276 0.3193 0.024 Uiso 1 1 calc R . . . .
C10 C 0.2644(9) 0.1466(3) 0.3656(3) 0.0175(16) Uani 1 1 d . . . . .
C11 C 0.2761(9) 0.1252(3) 0.4179(3) 0.0196(16) Uani 1 1 d . . . . .
H11 H 0.3137 0.0809 0.4257 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2330(9) 0.1685(3) 0.4593(3) 0.0164(15) Uani 1 1 d . . . . .
H12 H 0.2443 0.1535 0.4956 0.020 Uiso 1 1 calc R . . . .
C13 C 0.3272(9) 0.4463(3) 0.5409(3) 0.0198(15) Uani 1 1 d . . . . .
H13 H 0.3191 0.4590 0.5040 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4050(10) 0.4906(3) 0.5774(3) 0.0232(17) Uani 1 1 d . . . . .
H14 H 0.4528 0.5319 0.5651 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4130(9) 0.4745(3) 0.6314(3) 0.0197(16) Uani 1 1 d . . . . .
H15 H 0.4624 0.5053 0.6567 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3485(9) 0.4132(3) 0.6486(3) 0.0218(17) Uani 1 1 d . . . . .
H16 H 0.3550 0.4020 0.6858 0.026 Uiso 1 1 calc R . . . .
C17 C 0.2748(9) 0.3683(3) 0.6124(3) 0.0181(16) Uani 1 1 d . . . . .
C18 C 0.2141(9) 0.3000(3) 0.6249(3) 0.0173(15) Uani 1 1 d . . . . .
C19 C 0.1934(10) 0.2743(3) 0.6765(3) 0.0222(16) Uani 1 1 d . . . . .
H19 H 0.2268 0.3007 0.7068 0.027 Uiso 1 1 calc R . . . .
C20 C 0.1241(9) 0.2102(3) 0.6847(3) 0.0236(17) Uani 1 1 d . . . . .
H20 H 0.1107 0.1926 0.7200 0.028 Uiso 1 1 calc R . . . .
C21 C 0.0757(10) 0.1735(3) 0.6400(3) 0.0238(18) Uani 1 1 d . . . . .
H21 H 0.0278 0.1299 0.6449 0.029 Uiso 1 1 calc R . . . .
C22 C 0.0950(9) 0.1984(3) 0.5873(3) 0.0189(15) Uani 1 1 d . . . . .
H22 H 0.0575 0.1721 0.5574 0.023 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 N1 2.113(6) . ?
Pt1 N2 2.128(5) . ?
Pt1 C1 1.994(7) . ?
Pt1 C2 2.007(7) . ?
Br1 C5 1.894(7) . ?
Br2 C10 1.886(7) . ?
N1 C3 1.355(8) . ?
N1 C7 1.349(9) . ?
N2 C8 1.364(9) . ?
N2 C12 1.344(8) . ?
C1 C13 1.403(9) . ?
C1 C17 1.428(10) . ?
C2 C18 1.420(9) . ?
C2 C22 1.395(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(9) . ?
C5 C6 1.393(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(10) . ?
C7 C8 1.482(9) . ?
C8 C9 1.361(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(9) . ?
C10 C11 1.367(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(10) . ?
C17 C18 1.475(9) . ?
C18 C19 1.386(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(10) . ?
C22 H22 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
N1 Pt1 N2 77.5(2) . . ?
C1 Pt1 N1 102.3(2) . . ?
C1 Pt1 N2 163.7(2) . . ?
C1 Pt1 C2 81.0(3) . . ?
C2 Pt1 N1 166.5(2) . . ?
C2 Pt1 N2 103.1(2) . . ?
C3 N1 Pt1 125.8(5) . . ?
C7 N1 Pt1 115.5(4) . . ?
C7 N1 C3 117.2(6) . . ?
C8 N2 Pt1 114.8(4) . . ?
C12 N2 Pt1 125.4(5) . . ?
C12 N2 C8 117.0(6) . . ?
C13 C1 Pt1 127.3(5) . . ?
C13 C1 C17 115.4(6) . . ?
C17 C1 Pt1 116.6(5) . . ?
C18 C2 Pt1 115.7(5) . . ?
C22 C2 Pt1 126.2(5) . . ?
C22 C2 C18 117.3(6) . . ?
N1 C3 H3 118.2 . . ?
N1 C3 C4 123.6(7) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 Br1 121.6(5) . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 Br1 118.2(5) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 117.9(7) . . ?
C7 C6 H6 121.0 . . ?
N1 C7 C6 122.7(6) . . ?
N1 C7 C8 115.8(6) . . ?
C6 C7 C8 121.5(6) . . ?
N2 C8 C7 114.4(6) . . ?
C9 C8 N2 123.2(6) . . ?
C9 C8 C7 122.3(7) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.7(7) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 Br2 119.3(5) . . ?
C11 C10 Br2 121.4(5) . . ?
C11 C10 C9 119.2(7) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 122.4(7) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C1 C13 H13 118.6 . . ?
C14 C13 C1 122.8(7) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C1 C17 C18 112.5(6) . . ?
C16 C17 C1 121.5(6) . . ?
C16 C17 C18 126.0(7) . . ?
C2 C18 C17 113.9(6) . . ?
C19 C18 C2 121.1(6) . . ?
C19 C18 C17 124.9(6) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(7) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(7) . . ?
C22 C21 H21 119.0 . . ?
C2 C22 C21 120.5(7) . . ?
C2 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WW0004_sq
_database_code_depnum_ccdc_archive 'CCDC 1401840'
_audit_update_record             
;
2015-05-19 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
2,2'-biphenyl)(4,4'-dimethyl-2,2'-bipyridyl)platinum(II)
_chemical_formula_moiety         'C24 H20 N2 Pt, C3 H6 O'
_chemical_formula_sum            'C27 H26 N2 O Pt'
_chemical_formula_weight         589.59
_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'
Pt Pt -1.7033 8.3905 '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'

_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                   13.8433(10)
_cell_length_b                   9.9922(7)
_cell_length_c                   17.0754(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.027(3)
_cell_angle_gamma                90
_cell_volume                     2189.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    6.430
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.5005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Violet
_exptl_crystal_colour_primary    Violet
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX-II CCD'
_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 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3405
_reflns_number_total             5013
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.016
_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)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.0199(4) 0.2228(5) 0.2866(4) 0.0384(13) Uani 1 1 d . . . . .
C2 C 0.0881(4) -0.0181(5) 0.2847(4) 0.0374(13) Uani 1 1 d . . . . .
C3 C -0.0894(4) 0.3411(5) 0.0760(4) 0.0420(14) Uani 1 1 d . . . . .
H3 H -0.1144 0.3574 0.1199 0.050 Uiso 1 1 calc R . . . .
C4 C -0.1341(5) 0.4093(6) 0.0012(4) 0.0486(16) Uani 1 1 d . . . . .
H4 H -0.1885 0.4713 -0.0052 0.058 Uiso 1 1 calc R . . . .
C5 C -0.1012(4) 0.3891(5) -0.0645(4) 0.0404(13) Uani 1 1 d . . . . .
C6 C -0.0226(4) 0.2960(5) -0.0517(4) 0.0392(14) Uani 1 1 d . . . . .
H6 H 0.0032 0.2791 -0.0950 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0182(4) 0.2279(5) 0.0238(4) 0.0359(13) Uani 1 1 d . . . . .
C8 C 0.0947(4) 0.1175(5) 0.0380(3) 0.0338(12) Uani 1 1 d . . . . .
C9 C 0.1353(4) 0.0800(5) -0.0222(4) 0.0371(13) Uani 1 1 d . . . . .
H9 H 0.1131 0.1254 -0.0749 0.044 Uiso 1 1 calc R . . . .
C10 C 0.2076(4) -0.0224(5) -0.0064(4) 0.0374(13) Uani 1 1 d . . . . .
C11 C 0.2389(4) -0.0815(5) 0.0714(4) 0.0354(13) Uani 1 1 d . . . . .
H11 H 0.2901 -0.1501 0.0856 0.042 Uiso 1 1 calc R . . . .
C12 C 0.1969(4) -0.0426(5) 0.1295(3) 0.0352(13) Uani 1 1 d . . . . .
H12 H 0.2219 -0.0838 0.1835 0.042 Uiso 1 1 calc R . . . .
C13 C -0.1483(4) 0.4618(6) -0.1465(4) 0.0509(16) Uani 1 1 d . . . . .
H13A H -0.2168 0.4233 -0.1792 0.076 Uiso 1 1 calc GR . . . .
H13B H -0.1028 0.4533 -0.1784 0.076 Uiso 1 1 calc GR . . . .
H13C H -0.1564 0.5566 -0.1355 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.2481(4) -0.0627(6) -0.0725(4) 0.0510(16) Uani 1 1 d . . . . .
H14A H 0.1896 -0.0739 -0.1267 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.2860 -0.1475 -0.0563 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.2952 0.0067 -0.0780 0.076 Uiso 1 1 calc GR . . . .
C15 C -0.0060(4) 0.3580(6) 0.2867(4) 0.0430(14) Uani 1 1 d . . . . .
H15 H -0.0156 0.4107 0.2380 0.052 Uiso 1 1 calc R . . . .
C16 C -0.0180(4) 0.4177(6) 0.3567(4) 0.0484(16) Uani 1 1 d . . . . .
H16 H -0.0376 0.5092 0.3542 0.058 Uiso 1 1 calc R . . . .
C17 C -0.0020(4) 0.3463(6) 0.4277(4) 0.0484(16) Uani 1 1 d . . . . .
H17 H -0.0124 0.3865 0.4743 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0299(4) 0.2131(6) 0.4322(4) 0.0460(15) Uani 1 1 d . . . . .
H18 H 0.0435 0.1632 0.4826 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0416(4) 0.1537(5) 0.3631(4) 0.0372(13) Uani 1 1 d . . . . .
C20 C 0.0772(4) 0.0148(5) 0.3612(3) 0.0368(13) Uani 1 1 d . . . . .
C21 C 0.0966(5) -0.0773(6) 0.4260(4) 0.0507(16) Uani 1 1 d . . . . .
H21 H 0.0910 -0.0510 0.4776 0.061 Uiso 1 1 calc R . . . .
C22 C 0.1237(5) -0.2067(6) 0.4159(4) 0.0584(18) Uani 1 1 d . . . . .
H22 H 0.1393 -0.2690 0.4610 0.070 Uiso 1 1 calc R . . . .
C23 C 0.1282(5) -0.2451(6) 0.3397(4) 0.0552(18) Uani 1 1 d . . . . .
H23 H 0.1437 -0.3354 0.3314 0.066 Uiso 1 1 calc R . . . .
C24 C 0.1104(4) -0.1538(5) 0.2756(4) 0.0429(14) Uani 1 1 d . . . . .
H24 H 0.1132 -0.1828 0.2235 0.051 Uiso 1 1 calc R . . . .
N1 N -0.0109(3) 0.2515(4) 0.0901(3) 0.0377(11) Uani 1 1 d . . . . .
N2 N 0.1223(3) 0.0510(4) 0.1128(3) 0.0319(10) Uani 1 1 d . . . . .
Pt1 Pt 0.05411(2) 0.12578(2) 0.19683(2) 0.03435(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C15 1.398(7) . ?
C1 C19 1.405(7) . ?
C1 Pt1 2.015(5) . ?
C2 C20 1.409(7) . ?
C2 C24 1.412(7) . ?
C2 Pt1 2.003(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(8) . ?
C3 N1 1.357(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 C6 1.385(7) . ?
C5 C13 1.492(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(7) . ?
C7 C8 1.484(7) . ?
C7 N1 1.358(7) . ?
C8 C9 1.395(7) . ?
C8 N2 1.363(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 C11 1.367(7) . ?
C10 C14 1.491(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9500 . ?
C12 N2 1.342(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.401(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.353(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 C20 1.477(7) . ?
C20 C21 1.386(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(8) . ?
C24 H24 0.9500 . ?
N1 Pt1 2.116(4) . ?
N2 Pt1 2.126(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C1 C19 116.1(5) . . ?
C15 C1 Pt1 126.8(4) . . ?
C19 C1 Pt1 116.2(4) . . ?
C20 C2 C24 115.5(5) . . ?
C20 C2 Pt1 116.7(4) . . ?
C24 C2 Pt1 127.3(4) . . ?
C4 C3 H3 118.5 . . ?
N1 C3 H3 118.5 . . ?
N1 C3 C4 122.9(5) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 116.7(5) . . ?
C4 C5 C13 122.1(5) . . ?
C6 C5 C13 121.1(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 122.5(5) . . ?
N1 C7 C6 123.3(5) . . ?
N1 C7 C8 114.2(5) . . ?
C9 C8 C7 122.7(5) . . ?
N2 C8 C7 116.6(5) . . ?
N2 C8 C9 120.7(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C14 120.1(5) . . ?
C11 C10 C9 116.7(5) . . ?
C11 C10 C14 123.2(5) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 118.6 . . ?
N2 C12 C11 122.8(5) . . ?
N2 C12 H12 118.6 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 H15 119.2 . . ?
C1 C15 C16 121.7(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C1 C19 C20 113.5(5) . . ?
C18 C19 C1 121.9(5) . . ?
C18 C19 C20 124.6(5) . . ?
C2 C20 C19 113.1(5) . . ?
C21 C20 C2 121.9(5) . . ?
C21 C20 C19 125.0(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.7 . . ?
C2 C24 H24 119.0 . . ?
C23 C24 C2 122.1(6) . . ?
C23 C24 H24 119.0 . . ?
C3 N1 C7 115.8(5) . . ?
C3 N1 Pt1 126.7(4) . . ?
C7 N1 Pt1 116.8(4) . . ?
C8 N2 Pt1 115.0(3) . . ?
C12 N2 C8 117.5(4) . . ?
C12 N2 Pt1 127.1(4) . . ?
C1 Pt1 N1 103.0(2) . . ?
C1 Pt1 N2 166.61(18) . . ?
C2 Pt1 C1 80.3(2) . . ?
C2 Pt1 N1 167.39(18) . . ?
C2 Pt1 N2 102.37(19) . . ?
N1 Pt1 N2 77.35(17) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW03_WW0004_sq           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE was used and the solvent was added to the formula.
;
_vrf_PLAT041_WW0004_sq           
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: SQUEEZE was used and the solvent was added to the formula.
;
_vrf_PLAT068_WW0004_sq           
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: SQUEEZE was used and the solvent was added to the formula.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_WW0010
_database_code_depnum_ccdc_archive 'CCDC 1401841'
_audit_update_record             
;
2015-05-19 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-02-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
(2,2'-biphenyl)(4,4'-diethylester-2,2'-dipyridyl)platinum(II)
_chemical_formula_moiety         'C28 H24 N2 O4 Pt'
_chemical_formula_sum            'C28 H24 N2 O4 Pt'
_chemical_formula_weight         647.58
_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                   22.3019(11)
_cell_length_b                   7.1519(4)
_cell_length_c                   31.0906(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.466(3)
_cell_angle_gamma                90
_cell_volume                     4779.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.537
_cell_measurement_theta_min      2.870
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    5.910
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1495 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.3920.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Violet'
_exptl_crystal_colour_modifier   Dark
_exptl_crystal_colour_primary    Violet
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            57478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX-II CCD'
_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 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             5502
_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 v7.23A (Bruker, 2003)'
_computing_data_collection       'APEX2(Bruker, 2006)'
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2006)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.149
_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)+(0.0236P)²+17.8373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0599
_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:
 C14(H14A,H14B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C11(H11), C12(H12), C19(H19), C20(H20),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.21429(17) 0.3195(5) 0.16414(11) 0.0261(7) Uani 1 1 d . . . . .
C2 C 0.12455(17) 0.2242(5) 0.19823(12) 0.0263(7) Uani 1 1 d . . . . .
C3 C 0.35630(17) 0.2180(5) 0.24234(12) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.3471 0.2111 0.2107 0.031 Uiso 1 1 calc R . . . .
C4 C 0.41560(16) 0.1760(5) 0.26677(11) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.4465 0.1426 0.2522 0.032 Uiso 1 1 calc R . . . .
C5 C 0.42986(16) 0.1830(5) 0.31286(11) 0.0241(7) Uani 1 1 d . . . . .
C6 C 0.38270(16) 0.2300(5) 0.33245(11) 0.0232(7) Uani 1 1 d . . . . .
H6 H 0.3906 0.2332 0.3640 0.028 Uiso 1 1 calc R . . . .
C7 C 0.32465(16) 0.2718(4) 0.30583(11) 0.0208(6) Uani 1 1 d . . . . .
C8 C 0.27243(15) 0.3149(5) 0.32489(11) 0.0217(7) Uani 1 1 d . . . . .
C9 C 0.28194(15) 0.3639(5) 0.36937(10) 0.0221(6) Uani 1 1 d . . . . .
H9 H 0.3229 0.3708 0.3886 0.027 Uiso 1 1 calc R . . . .
C10 C 0.23107(16) 0.4025(5) 0.38538(11) 0.0242(7) Uani 1 1 d . . . . .
C11 C 0.17259(16) 0.3956(5) 0.35626(11) 0.0261(7) Uani 1 1 d . . . . .
H11 H 0.1370 0.4244 0.3663 0.031 Uiso 1 1 calc R . . . .
C12 C 0.16628(16) 0.3463(5) 0.31239(11) 0.0253(7) Uani 1 1 d . . . . .
H12 H 0.1257 0.3429 0.2926 0.030 Uiso 1 1 calc R . . . .
C13 C 0.49374(16) 0.1392(5) 0.34049(12) 0.0281(7) Uani 1 1 d . . . . .
C14 C 0.55629(16) 0.1006(6) 0.41431(12) 0.0336(8) Uani 1 1 d . . . . .
H14A H 0.5883 0.1909 0.4108 0.040 Uiso 1 1 calc R . . . .
H14B H 0.5695 -0.0267 0.4083 0.040 Uiso 1 1 calc R . . . .
C15 C 0.5481(2) 0.1116(8) 0.46068(13) 0.0467(11) Uani 1 1 d . . . . .
H15A H 0.5322 0.2355 0.4654 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.5882 0.0907 0.4825 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.5184 0.0158 0.4643 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.23890(16) 0.4515(5) 0.43351(11) 0.0260(7) Uani 1 1 d . . . . .
C17 C 0.31082(19) 0.4705(6) 0.50470(12) 0.0366(9) Uani 1 1 d . . . . .
H17A H 0.2812 0.4062 0.5184 0.044 Uiso 1 1 calc R . . . .
H17B H 0.3075 0.6069 0.5089 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3759(2) 0.4048(8) 0.52555(14) 0.0540(12) Uani 1 1 d . . . . .
H18A H 0.3784 0.2698 0.5209 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.3871 0.4316 0.5576 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.4046 0.4700 0.5118 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.26366(18) 0.3880(5) 0.14889(12) 0.0287(7) Uani 1 1 d . . . . .
H19 H 0.3024 0.4128 0.1698 0.034 Uiso 1 1 calc R . . . .
C20 C 0.25739(19) 0.4210(5) 0.10356(12) 0.0342(8) Uani 1 1 d . . . . .
H20 H 0.2922 0.4630 0.0940 0.041 Uiso 1 1 calc R . . . .
C21 C 0.2011(2) 0.3930(6) 0.07265(12) 0.0387(9) Uani 1 1 d . . . . .
H21 H 0.1971 0.4142 0.0418 0.046 Uiso 1 1 calc R . . . .
C22 C 0.1505(2) 0.3336(6) 0.08686(12) 0.0364(9) Uani 1 1 d . . . . .
H22 H 0.1113 0.3178 0.0658 0.044 Uiso 1 1 calc R . . . .
C23 C 0.15683(18) 0.2967(5) 0.13196(12) 0.0291(8) Uani 1 1 d . . . . .
C24 C 0.10628(18) 0.2378(5) 0.15081(12) 0.0291(8) Uani 1 1 d . . . . .
C25 C 0.0462(2) 0.1912(6) 0.12636(13) 0.0381(9) Uani 1 1 d . . . . .
H25 H 0.0350 0.2024 0.0948 0.046 Uiso 1 1 calc R . . . .
C26 C 0.00256(18) 0.1286(6) 0.14759(14) 0.0380(9) Uani 1 1 d . . . . .
H26 H -0.0385 0.0990 0.1308 0.046 Uiso 1 1 calc R . . . .
C27 C 0.01952(18) 0.1100(6) 0.19329(13) 0.0345(8) Uani 1 1 d . . . . .
H27 H -0.0100 0.0663 0.2081 0.041 Uiso 1 1 calc R . . . .
C28 C 0.07978(17) 0.1549(6) 0.21813(12) 0.0303(8) Uani 1 1 d . . . . .
H28 H 0.0907 0.1378 0.2496 0.036 Uiso 1 1 calc R . . . .
N1 N 0.31038(14) 0.2685(4) 0.26076(9) 0.0217(6) Uani 1 1 d . . . . .
N2 N 0.21508(13) 0.3027(4) 0.29634(9) 0.0213(6) Uani 1 1 d . . . . .
O1 O 0.53718(11) 0.1038(4) 0.32575(8) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.49692(11) 0.1450(4) 0.38396(8) 0.0294(5) Uani 1 1 d . . . . .
O3 O 0.19740(12) 0.5023(4) 0.44870(8) 0.0369(6) Uani 1 1 d . . . . .
O4 O 0.29731(11) 0.4256(4) 0.45765(8) 0.0298(6) Uani 1 1 d . . . . .
Pt1 Pt 0.21412(2) 0.27833(2) 0.22795(2) 0.02142(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C19 1.398(5) . ?
C1 C23 1.409(5) . ?
C1 Pt1 2.006(3) . ?
C2 C24 1.424(5) . ?
C2 C28 1.398(5) . ?
C2 Pt1 2.002(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(5) . ?
C3 N1 1.349(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.390(5) . ?
C5 C13 1.488(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(5) . ?
C7 C8 1.473(4) . ?
C7 N1 1.352(4) . ?
C8 C9 1.387(4) . ?
C8 N2 1.351(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 C11 1.376(5) . ?
C10 C16 1.501(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9500 . ?
C12 N2 1.349(4) . ?
C13 O1 1.204(4) . ?
C13 O2 1.335(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(5) . ?
C14 O2 1.442(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O3 1.202(4) . ?
C16 O4 1.332(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.498(6) . ?
C17 O4 1.449(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.399(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 C24 1.464(5) . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C28 H28 0.9500 . ?
N1 Pt1 2.118(3) . ?
N2 Pt1 2.128(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
C19 C1 C23 116.7(3) . . ?
C19 C1 Pt1 126.6(3) . . ?
C23 C1 Pt1 116.4(3) . . ?
C24 C2 Pt1 116.0(3) . . ?
C28 C2 C24 116.2(3) . . ?
C28 C2 Pt1 127.4(3) . . ?
C4 C3 H3 118.2 . . ?
N1 C3 H3 118.2 . . ?
N1 C3 C4 123.5(3) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C13 120.7(3) . . ?
C6 C5 C13 121.2(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 121.6(3) . . ?
N1 C7 C6 123.1(3) . . ?
N1 C7 C8 115.3(3) . . ?
C9 C8 C7 121.8(3) . . ?
N2 C8 C7 115.7(3) . . ?
N2 C8 C9 122.5(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C16 121.1(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C16 120.2(3) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 118.5 . . ?
N2 C12 C11 123.0(3) . . ?
N2 C12 H12 118.5 . . ?
O1 C13 C5 124.7(3) . . ?
O1 C13 O2 124.1(3) . . ?
O2 C13 C5 111.2(3) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
O2 C14 H14A 110.3 . . ?
O2 C14 H14B 110.3 . . ?
O2 C14 C15 106.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C10 124.4(3) . . ?
O3 C16 O4 124.1(3) . . ?
O4 C16 C10 111.5(3) . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
O4 C17 H17A 110.4 . . ?
O4 C17 H17B 110.4 . . ?
O4 C17 C18 106.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C19 H19 119.2 . . ?
C1 C19 C20 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C1 C23 C24 113.6(3) . . ?
C22 C23 C1 121.3(4) . . ?
C22 C23 C24 125.0(4) . . ?
C2 C24 C23 113.3(3) . . ?
C25 C24 C2 121.1(4) . . ?
C25 C24 C23 125.6(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C2 C28 H28 118.9 . . ?
C27 C28 C2 122.2(3) . . ?
C27 C28 H28 118.9 . . ?
C3 N1 C7 116.7(3) . . ?
C3 N1 Pt1 126.2(2) . . ?
C7 N1 Pt1 115.3(2) . . ?
C8 N2 Pt1 114.7(2) . . ?
C12 N2 C8 117.2(3) . . ?
C12 N2 Pt1 126.5(2) . . ?
C13 O2 C14 116.6(3) . . ?
C16 O4 C17 116.6(3) . . ?
C1 Pt1 N1 102.25(13) . . ?
C1 Pt1 N2 166.84(13) . . ?
C2 Pt1 C1 80.61(15) . . ?
C2 Pt1 N1 166.93(13) . . ?
C2 Pt1 N2 102.70(13) . . ?
N1 Pt1 N2 77.44(10) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
