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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1846982'
loop_
_audit_author_name
_audit_author_address
'Sara Fuertes'
;University of Zaragoza
Spain
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H36 N4 P2 Pt2 S2'
_chemical_formula_sum            'C48 H36 N4 P2 Pt2 S2'
_chemical_formula_weight         1185.05

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1906(6)
_cell_length_b                   10.0261(7)
_cell_length_c                   12.9981(9)
_cell_angle_alpha                112.0030(10)
_cell_angle_beta                 90.1800(10)
_cell_angle_gamma                110.3460(10)
_cell_volume                     1028.87(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7345
_cell_measurement_theta_min      4.59
_cell_measurement_theta_max      57.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9578
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.71
_reflns_number_total             4728
_reflns_number_gt                4564
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0144P)²+6.2299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4728
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.719402(18) 0.406699(18) 0.876839(13) 0.01444(5) Uani 1 1 d . . .
P1 P 0.86402(13) 0.46380(13) 0.75003(9) 0.0164(2) Uani 1 1 d . . .
S1 S 0.85206(15) -0.04113(14) 0.74999(10) 0.0254(2) Uani 1 1 d . . .
C43 C 1.2050(6) 0.2066(6) 0.6457(5) 0.0344(12) Uani 1 1 d . . .
H43 H 1.2744 0.1556 0.6265 0.041 Uiso 1 1 calc R . .
C23 C 1.2269(5) 0.9633(5) 0.8604(4) 0.0232(9) Uani 1 1 d . . .
H23 H 1.3003 1.0640 0.8824 0.028 Uiso 1 1 calc R . .
N2 N 0.4190(4) 0.6384(4) 1.0037(3) 0.0152(7) Uani 1 1 d . . .
C3 C 0.5276(5) 0.7529(5) 0.8777(4) 0.0189(8) Uani 1 1 d . . .
H3 H 0.5311 0.8207 0.8439 0.023 Uiso 1 1 calc R . .
C31 C 0.6187(6) 0.2637(6) 0.5812(4) 0.0288(11) Uani 1 1 d . . .
H31 H 0.6065 0.2009 0.6206 0.035 Uiso 1 1 calc R . .
C44 C 1.2063(6) 0.2954(6) 0.7557(5) 0.0298(11) Uani 1 1 d . . .
H44 H 1.2780 0.3046 0.8110 0.036 Uiso 1 1 calc R . .
C25 C 1.0206(5) 0.7723(5) 0.9022(4) 0.0187(8) Uani 1 1 d . . .
H25 H 0.9574 0.7456 0.9527 0.022 Uiso 1 1 calc R . .
N1 N 0.7808(5) 0.2219(5) 0.8538(3) 0.0222(8) Uani 1 1 d . . .
C11 C 0.8091(5) 0.1102(5) 0.8087(4) 0.0205(9) Uani 1 1 d . . .
C30 C 0.7371(5) 0.4106(5) 0.6217(4) 0.0196(9) Uani 1 1 d . . .
C35 C 0.7533(6) 0.5044(6) 0.5634(4) 0.0233(9) Uani 1 1 d . . .
H35 H 0.8309 0.6036 0.5908 0.028 Uiso 1 1 calc R . .
C2 C 0.6247(5) 0.6679(5) 0.8503(4) 0.0180(8) Uani 1 1 d . . .
H2 H 0.6932 0.6809 0.7991 0.022 Uiso 1 1 calc R . .
C5 C 0.5116(5) 0.5544(5) 0.9738(3) 0.0142(8) Uani 1 1 d . . .
C32 C 0.5187(6) 0.2104(7) 0.4820(4) 0.0317(11) Uani 1 1 d . . .
H32 H 0.4397 0.1119 0.4551 0.038 Uiso 1 1 calc R . .
C20 C 1.0023(5) 0.6631(5) 0.7937(4) 0.0183(8) Uani 1 1 d . . .
C40 C 0.9938(5) 0.3582(5) 0.7037(4) 0.0196(9) Uani 1 1 d . . .
C34 C 0.6530(6) 0.4500(6) 0.4636(4) 0.0286(11) Uani 1 1 d . . .
H34 H 0.6646 0.5125 0.4240 0.034 Uiso 1 1 calc R . .
C4 C 0.4261(5) 0.7370(5) 0.9548(4) 0.0169(8) Uani 1 1 d . . .
H4 H 0.3626 0.7947 0.9729 0.020 Uiso 1 1 calc R . .
C24 C 1.1336(5) 0.9219(5) 0.9354(4) 0.0215(9) Uani 1 1 d . . .
H24 H 1.1465 0.9943 1.0084 0.026 Uiso 1 1 calc R . .
C33 C 0.5366(6) 0.3037(7) 0.4234(4) 0.0317(11) Uani 1 1 d . . .
H33 H 0.4700 0.2678 0.3568 0.038 Uiso 1 1 calc R . .
C22 C 1.2102(6) 0.8539(6) 0.7522(4) 0.0264(10) Uani 1 1 d . . .
H22 H 1.2730 0.8811 0.7017 0.032 Uiso 1 1 calc R . .
C41 C 0.9915(6) 0.2683(5) 0.5913(4) 0.0253(10) Uani 1 1 d . . .
H41 H 0.9195 0.2583 0.5358 0.030 Uiso 1 1 calc R . .
C45 C 1.1031(5) 0.3721(5) 0.7864(4) 0.0252(10) Uani 1 1 d . . .
H45 H 1.1065 0.4324 0.8615 0.030 Uiso 1 1 calc R . .
C1 C 0.6204(5) 0.5636(5) 0.8987(3) 0.0165(8) Uani 1 1 d . . .
C21 C 1.1004(5) 0.7045(5) 0.7196(4) 0.0216(9) Uani 1 1 d . . .
H21 H 1.0917 0.6309 0.6478 0.026 Uiso 1 1 calc R . .
C42 C 1.0969(7) 0.1938(6) 0.5623(5) 0.0312(11) Uani 1 1 d . . .
H42 H 1.0959 0.1350 0.4872 0.037 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
Pt01 C1 2.011(4) . ?
Pt01 N1 2.038(4) . ?
Pt01 N2 2.091(3) 2_667 ?
Pt01 P1 2.2367(11) . ?
P1 C20 1.819(4) . ?
P1 C40 1.820(4) . ?
P1 C30 1.821(5) . ?
S1 C11 1.610(5) . ?
C43 C44 1.369(8) . ?
C43 C42 1.406(8) . ?
C43 H43 0.9300 . ?
C23 C24 1.385(7) . ?
C23 C22 1.389(7) . ?
C23 H23 0.9300 . ?
N2 C4 1.345(5) . ?
N2 C5 1.356(5) . ?
N2 Pt01 2.091(3) 2_667 ?
C3 C4 1.387(6) . ?
C3 C2 1.397(6) . ?
C3 H3 0.9300 . ?
C31 C32 1.388(7) . ?
C31 C30 1.390(7) . ?
C31 H31 0.9300 . ?
C44 C45 1.389(7) . ?
C44 H44 0.9300 . ?
C25 C20 1.389(6) . ?
C25 C24 1.394(6) . ?
C25 H25 0.9300 . ?
N1 C11 1.173(6) . ?
C30 C35 1.385(6) . ?
C35 C34 1.394(7) . ?
C35 H35 0.9300 . ?
C2 C1 1.399(6) . ?
C2 H2 0.9300 . ?
C5 C1 1.404(6) . ?
C5 C5 1.448(8) 2_667 ?
C32 C33 1.382(8) . ?
C32 H32 0.9300 . ?
C20 C21 1.400(6) . ?
C40 C41 1.396(6) . ?
C40 C45 1.403(7) . ?
C34 C33 1.378(8) . ?
C34 H34 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C33 H33 0.9300 . ?
C22 C21 1.383(7) . ?
C22 H22 0.9300 . ?
C41 C42 1.390(7) . ?
C41 H41 0.9300 . ?
C45 H45 0.9300 . ?
C21 H21 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt01 N1 169.92(17) . . ?
C1 Pt01 N2 82.10(15) . 2_667 ?
N1 Pt01 N2 90.71(14) . 2_667 ?
C1 Pt01 P1 95.33(12) . . ?
N1 Pt01 P1 91.86(11) . . ?
N2 Pt01 P1 177.42(10) 2_667 . ?
C20 P1 C40 100.9(2) . . ?
C20 P1 C30 109.0(2) . . ?
C40 P1 C30 104.1(2) . . ?
C20 P1 Pt01 116.83(15) . . ?
C40 P1 Pt01 114.79(15) . . ?
C30 P1 Pt01 110.13(15) . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C4 N2 C5 118.0(4) . . ?
C4 N2 Pt01 128.6(3) . 2_667 ?
C5 N2 Pt01 113.4(3) . 2_667 ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C43 C44 C45 121.5(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C20 C25 C24 120.0(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C11 N1 Pt01 160.4(4) . . ?
N1 C11 S1 178.2(4) . . ?
C35 C30 C31 119.6(4) . . ?
C35 C30 P1 124.6(4) . . ?
C31 C30 P1 115.8(4) . . ?
C30 C35 C34 120.0(5) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N2 C5 C1 126.3(4) . . ?
N2 C5 C5 113.6(4) . 2_667 ?
C1 C5 C5 120.0(5) . 2_667 ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C25 C20 C21 119.2(4) . . ?
C25 C20 P1 121.2(3) . . ?
C21 C20 P1 119.5(3) . . ?
C41 C40 C45 119.3(4) . . ?
C41 C40 P1 123.4(4) . . ?
C45 C40 P1 117.3(3) . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
N2 C4 C3 120.4(4) . . ?
N2 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C44 C45 C40 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C2 C1 C5 113.8(4) . . ?
C2 C1 Pt01 135.2(3) . . ?
C5 C1 Pt01 110.7(3) . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C41 C42 C43 120.5(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.886
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.144
_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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1846984'
loop_
_audit_author_name
_audit_author_address
'Sara Fuertes'
;University of Zaragoza
Spain
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 N4 Pt2 S4, (C H2 Cl2)'
_chemical_formula_sum            'C21 H28 Cl2 N4 Pt2 S4'
_chemical_formula_weight         925.79

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.4710(7)
_cell_length_b                   8.2668(3)
_cell_length_c                   14.3476(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.524(6)
_cell_angle_gamma                90.00
_cell_volume                     1376.02(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4064
_cell_measurement_theta_min      2.9760
_cell_measurement_theta_max      29.8290

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    10.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12474
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         30.48
_reflns_number_total             3746
_reflns_number_gt                2900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.7251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3746
_refine_ls_number_parameters     162
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.21448(2) 0.40921(3) 0.133115(18) 0.02768(10) Uani 1 1 d . . .
S1 S 0.39208(15) 0.3171(2) 0.13713(13) 0.0322(4) Uani 1 1 d . . .
N1 N 0.0672(5) 0.5110(7) 0.1356(5) 0.0381(14) Uani 1 1 d . . .
C10 C 0.4441(6) 0.3559(8) 0.2646(5) 0.0323(15) Uani 1 1 d . . .
C4 C 0.0373(7) 0.5700(8) 0.2127(6) 0.0359(16) Uani 1 1 d . . .
H4 H 0.0901 0.5619 0.2799 0.043 Uiso 1 1 calc R . .
N2 N 0.5528(5) 0.3514(7) 0.3232(4) 0.0299(12) Uani 1 1 d . . .
C11 C 0.5916(7) 0.3908(8) 0.4298(5) 0.0328(15) Uani 1 1 d . . .
H11A H 0.5337 0.4614 0.4417 0.039 Uiso 1 1 calc R . .
H11B H 0.6650 0.4514 0.4496 0.039 Uiso 1 1 calc R . .
C13 C 0.6405(6) 0.3053(8) 0.2830(5) 0.0316(15) Uani 1 1 d . . .
H13A H 0.6066 0.2275 0.2275 0.038 Uiso 1 1 calc R . .
H13B H 0.7045 0.2501 0.3361 0.038 Uiso 1 1 calc R . .
C14 C 0.6881(7) 0.4488(9) 0.2449(6) 0.0387(17) Uani 1 1 d . . .
H14A H 0.7468 0.4115 0.2194 0.058 Uiso 1 1 calc R . .
H14B H 0.7228 0.5256 0.2998 0.058 Uiso 1 1 calc R . .
H14C H 0.6255 0.5021 0.1909 0.058 Uiso 1 1 calc R . .
C2 C -0.1493(6) 0.6513(9) 0.0953(5) 0.0352(15) Uani 1 1 d . . .
H2 H -0.2229 0.6975 0.0831 0.042 Uiso 1 1 calc R . .
C3 C -0.0690(6) 0.6407(9) 0.1923(5) 0.0352(16) Uani 1 1 d . . .
H3 H -0.0878 0.6832 0.2459 0.042 Uiso 1 1 calc R . .
S2 S 0.33083(16) 0.40794(19) 0.30299(14) 0.0317(4) Uani 1 1 d . . .
C12 C 0.6089(8) 0.2411(9) 0.4937(5) 0.049(2) Uani 1 1 d . . .
H12A H 0.6362 0.2722 0.5645 0.073 Uiso 1 1 calc R . .
H12B H 0.6662 0.1710 0.4821 0.073 Uiso 1 1 calc R . .
H12C H 0.5357 0.1829 0.4760 0.073 Uiso 1 1 calc R . .
C5 C -0.0143(5) 0.5265(8) 0.0408(5) 0.0281(14) Uani 1 1 d . . .
C1 C -0.1221(5) 0.5953(7) 0.0177(5) 0.0218(12) Uani 1 1 d . . .
Cl1 Cl 0.9120(3) 0.3980(3) 0.5175(2) 0.0741(8) Uani 1 1 d D . .
C99 C 0.9576(14) 0.507(2) 0.4392(11) 0.055(5) Uani 0.50 1 d PD . .
H99 H 1.002(8) 0.445(5) 0.408(6) 0.22(18) Uiso 0.50 1 d PD . .
H99A H 0.8975(16) 0.569(7) 0.390(3) 0.12(10) Uiso 0.50 1 d PD . .


_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 2.033(6) . ?
Pt1 C1 2.045(6) 3_565 ?
Pt1 S1 2.3226(18) . ?
Pt1 S2 2.3348(19) . ?
S1 C10 1.732(7) . ?
N1 C5 1.372(9) . ?
N1 C4 1.379(9) . ?
C10 N2 1.308(9) . ?
C10 S2 1.747(7) . ?
C4 C3 1.379(10) . ?
N2 C13 1.460(8) . ?
N2 C11 1.462(8) . ?
C11 C12 1.508(9) . ?
C13 C14 1.516(10) . ?
C2 C1 1.358(9) . ?
C2 C3 1.387(10) . ?
C5 C1 1.384(9) . ?
C5 C5 1.413(12) 3_565 ?
C1 Pt1 2.045(6) 3_565 ?
Cl1 C99 1.692(14) . ?
Cl1 C99 1.705(16) 3_766 ?

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 C1 82.2(2) . 3_565 ?
N1 Pt1 S1 174.21(17) . . ?
C1 Pt1 S1 100.48(17) 3_565 . ?
N1 Pt1 S2 101.72(18) . . ?
C1 Pt1 S2 176.06(17) 3_565 . ?
S1 Pt1 S2 75.58(6) . . ?
C10 S1 Pt1 87.1(3) . . ?
C5 N1 C4 116.2(6) . . ?
C5 N1 Pt1 111.5(4) . . ?
C4 N1 Pt1 132.2(5) . . ?
N2 C10 S1 124.8(5) . . ?
N2 C10 S2 124.9(5) . . ?
S1 C10 S2 110.2(4) . . ?
C3 C4 N1 120.1(7) . . ?
C10 N2 C13 120.3(5) . . ?
C10 N2 C11 122.2(6) . . ?
C13 N2 C11 117.6(6) . . ?
N2 C11 C12 111.8(5) . . ?
N2 C13 C14 112.7(5) . . ?
C1 C2 C3 119.8(7) . . ?
C4 C3 C2 121.5(6) . . ?
C10 S2 Pt1 86.4(2) . . ?
N1 C5 C1 125.2(6) . . ?
N1 C5 C5 118.2(7) . 3_565 ?
C1 C5 C5 116.5(7) . 3_565 ?
C2 C1 C5 117.1(6) . . ?
C2 C1 Pt1 131.4(5) . 3_565 ?
C5 C1 Pt1 111.5(4) . 3_565 ?
C99 Cl1 C99 59.3(9) . 3_766 ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.039
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.230
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1846983'
loop_
_audit_author_name
_audit_author_address
'Sara Fuertes'
;University of Zaragoza
Spain
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 N8 P2 Pt2'
_chemical_formula_sum            'C46 H36 N8 P2 Pt2'
_chemical_formula_weight         1152.95

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2323(14)
_cell_length_b                   9.5583(15)
_cell_length_c                   12.8452(19)
_cell_angle_alpha                110.033(2)
_cell_angle_beta                 90.129(2)
_cell_angle_gamma                110.867(2)
_cell_volume                     985.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4068
_cell_measurement_theta_min      4.84
_cell_measurement_theta_max      53.43

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554
_exptl_absorpt_coefficient_mu    7.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11921
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         28.64
_reflns_number_total             4604
_reflns_number_gt                4084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0485P)²+32.9748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4604
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.77892(5) 0.59620(6) 0.11949(4) 0.02286(15) Uani 1 1 d . . .
P1 P 0.6367(4) 0.5390(4) 0.2502(3) 0.0248(6) Uani 1 1 d . . .
C33 C 0.2892(17) 0.7947(19) 0.3463(15) 0.047(4) Uani 1 1 d . . .
H33 H 0.2161 0.8426 0.3636 0.056 Uiso 1 1 calc R . .
C1 C 0.8797(13) 0.4362(15) 0.1057(10) 0.026(2) Uani 1 1 d . . .
N1 N 1.0815(12) 0.3593(12) 0.0030(8) 0.024(2) Uani 1 1 d . . .
C3 C 0.9697(15) 0.2388(16) 0.1324(11) 0.030(3) Uani 1 1 d . . .
H3 H 0.9645 0.1673 0.1678 0.036 Uiso 1 1 calc R . .
C20 C 0.7658(15) 0.5955(15) 0.3782(9) 0.026(2) Uani 1 1 d . . .
N3 N 0.7066(14) 0.8931(15) 0.1943(9) 0.035(3) Uani 1 1 d . . .
C34 C 0.3990(18) 0.8079(18) 0.4333(14) 0.042(3) Uani 1 1 d . . .
H34 H 0.3975 0.8660 0.5078 0.051 Uiso 1 1 calc R . .
C31 C 0.3936(16) 0.6344(15) 0.2108(11) 0.034(3) Uani 1 1 d . . .
H31 H 0.3880 0.5722 0.1360 0.040 Uiso 1 1 calc R . .
C32 C 0.2964(16) 0.7117(16) 0.2404(13) 0.037(3) Uani 1 1 d . . .
H32 H 0.2297 0.7074 0.1841 0.044 Uiso 1 1 calc R . .
N2 N 0.7052(15) 0.7760(16) 0.1161(10) 0.039(3) Uani 1 1 d . . .
C41 C 0.4799(15) 0.2225(16) 0.1047(10) 0.030(3) Uani 1 1 d . . .
H41 H 0.5444 0.2514 0.0539 0.036 Uiso 1 1 calc R . .
C2 C 0.8739(15) 0.3281(15) 0.1580(10) 0.028(3) Uani 1 1 d . . .
H2 H 0.8057 0.3153 0.2102 0.033 Uiso 1 1 calc R . .
C30 C 0.5076(13) 0.6469(14) 0.2941(10) 0.024(2) Uani 1 1 d . . .
C35 C 0.5063(16) 0.7342(16) 0.4063(11) 0.032(3) Uani 1 1 d . . .
H35 H 0.5766 0.7429 0.4623 0.038 Uiso 1 1 calc R . .
C24 C 0.9852(17) 0.8000(19) 0.5099(12) 0.039(3) Uani 1 1 d . . .
H24 H 1.0641 0.9020 0.5333 0.046 Uiso 1 1 calc R . .
C43 C 0.2670(16) 0.0225(16) 0.1458(12) 0.033(3) Uani 1 1 d . . .
H43 H 0.1895 -0.0804 0.1229 0.040 Uiso 1 1 calc R . .
C22 C 0.8521(18) 0.5540(19) 0.5371(11) 0.039(3) Uani 1 1 d . . .
H22 H 0.8423 0.4897 0.5791 0.047 Uiso 1 1 calc R . .
C40 C 0.4987(14) 0.3333(15) 0.2112(10) 0.026(2) Uani 1 1 d . . .
C25 C 0.8831(16) 0.7428(16) 0.4127(10) 0.032(3) Uani 1 1 d . . .
H25 H 0.8951 0.8067 0.3701 0.038 Uiso 1 1 calc R . .
N4 N 0.7022(19) 1.0026(18) 0.2618(14) 0.056(4) Uani 1 1 d . . .
C23 C 0.9688(17) 0.7047(19) 0.5713(11) 0.038(3) Uani 1 1 d . . .
H23 H 1.0372 0.7422 0.6368 0.045 Uiso 1 1 calc R . .
C45 C 0.3975(16) 0.2878(17) 0.2861(12) 0.034(3) Uani 1 1 d . . .
H45 H 0.4060 0.3625 0.3573 0.040 Uiso 1 1 calc R . .
C42 C 0.3670(16) 0.0700(16) 0.0727(12) 0.032(3) Uani 1 1 d . . .
H42 H 0.3572 -0.0032 0.0006 0.039 Uiso 1 1 calc R . .
C21 C 0.7495(15) 0.4981(16) 0.4406(11) 0.032(3) Uani 1 1 d . . .
H21 H 0.6702 0.3962 0.4173 0.038 Uiso 1 1 calc R . .
C44 C 0.2861(19) 0.134(2) 0.2549(13) 0.044(3) Uani 1 1 d . . .
H44 H 0.2235 0.1035 0.3062 0.053 Uiso 1 1 calc R . .
C5 C 0.9900(13) 0.4453(15) 0.0291(9) 0.024(2) Uani 1 1 d . . .
C4 C 1.0724(14) 0.2565(15) 0.0548(10) 0.028(2) Uani 1 1 d . . .
H4 H 1.1354 0.1967 0.0385 0.033 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
Pt01 C1 2.016(13) . ?
Pt01 N2 2.074(12) . ?
Pt01 N1 2.096(9) 2_765 ?
Pt01 P1 2.230(3) . ?
P1 C40 1.810(12) . ?
P1 C30 1.811(12) . ?
P1 C20 1.828(12) . ?
C33 C32 1.33(2) . ?
C33 C34 1.45(2) . ?
C1 C2 1.398(17) . ?
C1 C5 1.419(15) . ?
N1 C4 1.343(15) . ?
N1 C5 1.345(16) . ?
N1 Pt01 2.096(9) 2_765 ?
C3 C4 1.389(17) . ?
C3 C2 1.402(18) . ?
C20 C25 1.356(18) . ?
C20 C21 1.394(17) . ?
N3 N4 1.121(18) . ?
N3 N2 1.217(17) . ?
C34 C35 1.388(19) . ?
C31 C32 1.33(2) . ?
C31 C30 1.444(18) . ?
C41 C42 1.373(18) . ?
C41 C40 1.378(18) . ?
C30 C35 1.399(17) . ?
C24 C23 1.37(2) . ?
C24 C25 1.380(19) . ?
C43 C42 1.392(19) . ?
C43 C44 1.40(2) . ?
C22 C23 1.37(2) . ?
C22 C21 1.378(19) . ?
C40 C45 1.411(17) . ?
C45 C44 1.38(2) . ?
C5 C5 1.44(2) 2_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt01 N2 169.6(5) . . ?
C1 Pt01 N1 81.9(4) . 2_765 ?
N2 Pt01 N1 87.8(4) . 2_765 ?
C1 Pt01 P1 94.8(3) . . ?
N2 Pt01 P1 95.5(3) . . ?
N1 Pt01 P1 176.7(3) 2_765 . ?
C40 P1 C30 100.6(6) . . ?
C40 P1 C20 109.7(6) . . ?
C30 P1 C20 104.5(6) . . ?
C40 P1 Pt01 116.1(4) . . ?
C30 P1 Pt01 115.1(4) . . ?
C20 P1 Pt01 109.8(4) . . ?
C32 C33 C34 117.8(13) . . ?
C2 C1 C5 113.7(11) . . ?
C2 C1 Pt01 135.5(9) . . ?
C5 C1 Pt01 110.6(9) . . ?
C4 N1 C5 118.4(10) . . ?
C4 N1 Pt01 128.1(9) . 2_765 ?
C5 N1 Pt01 113.5(7) . 2_765 ?
C4 C3 C2 120.4(11) . . ?
C25 C20 C21 119.5(12) . . ?
C25 C20 P1 116.2(9) . . ?
C21 C20 P1 124.3(10) . . ?
N4 N3 N2 175.5(16) . . ?
C35 C34 C33 120.4(14) . . ?
C32 C31 C30 120.3(13) . . ?
C31 C32 C33 123.9(14) . . ?
N3 N2 Pt01 128.2(10) . . ?
C42 C41 C40 120.8(12) . . ?
C1 C2 C3 120.7(11) . . ?
C35 C30 C31 118.0(11) . . ?
C35 C30 P1 123.0(10) . . ?
C31 C30 P1 118.9(9) . . ?
C34 C35 C30 119.4(13) . . ?
C23 C24 C25 119.2(14) . . ?
C42 C43 C44 118.3(13) . . ?
C23 C22 C21 120.1(13) . . ?
C41 C40 C45 118.6(12) . . ?
C41 C40 P1 120.9(9) . . ?
C45 C40 P1 120.3(10) . . ?
C20 C25 C24 121.2(13) . . ?
C24 C23 C22 120.6(13) . . ?
C44 C45 C40 120.7(13) . . ?
C41 C42 C43 121.4(13) . . ?
C22 C21 C20 119.4(12) . . ?
C45 C44 C43 120.1(14) . . ?
N1 C5 C1 126.1(11) . . ?
N1 C5 C5 114.4(12) . 2_765 ?
C1 C5 C5 119.5(14) . 2_765 ?
N1 C4 C3 120.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         5.807
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.306
