# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401347'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H39 N3 Pt'
_chemical_formula_sum            'C49 H39 N3 Pt'
_chemical_formula_weight         864.92

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2437(5)
_cell_length_b                   15.0330(8)
_cell_length_c                   23.3412(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3945.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.262
_cell_measurement_theta_max      27.474

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.594
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_T_max  0.5334
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26915
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9034
_reflns_number_gt                8436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       SMART,(Bruker,2000)
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT(Bruker,2000)
_computing_structure_solution    'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.1960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9034
_refine_ls_number_parameters     429
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1491(3) 0.22573(17) 0.72644(16) 0.0505(11) Uani 1 1 d G U . . .
C10 C 0.1239(3) 0.1600(2) 0.68634(14) 0.0554(11) Uani 1 1 d G U . . .
C11 C 0.1463(4) 0.0713(2) 0.69917(17) 0.0674(13) Uani 1 1 d G U . . .
H11 H 0.1294 0.0273 0.6723 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1938(4) 0.04828(18) 0.75211(19) 0.0719(14) Uani 1 1 d G U . . .
H12 H 0.2088 -0.0111 0.7607 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2190(3) 0.1140(3) 0.79221(15) 0.0662(13) Uani 1 1 d G U . . .
H13 H 0.2508 0.0986 0.8276 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1966(3) 0.2027(2) 0.77938(14) 0.0574(12) Uani 1 1 d G U . . .
H14 H 0.2135 0.2467 0.8062 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1339(5) 0.4158(4) 0.7706(2) 0.0459(11) Uani 1 1 d . U . . .
C4 C 0.2624(5) 0.3741(4) 0.6705(2) 0.0497(12) Uani 1 1 d . U . . .
C5 C 0.0828(3) 0.1895(2) 0.62926(13) 0.0563(12) Uani 1 1 d G U . . .
C6 C 0.0651(4) 0.14152(18) 0.57908(17) 0.0689(14) Uani 1 1 d G U . . .
H6 H 0.0793 0.0806 0.5784 0.083 Uiso 1 1 calc R U . . .
C7 C 0.0261(4) 0.1846(2) 0.52985(13) 0.0724(15) Uani 1 1 d G U . . .
H7 H 0.0143 0.1525 0.4963 0.087 Uiso 1 1 calc R U . . .
C8 C 0.0049(4) 0.2757(3) 0.53080(12) 0.0644(13) Uani 1 1 d G U . . .
H8 H -0.0212 0.3045 0.4979 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0226(3) 0.32367(17) 0.58098(14) 0.0515(12) Uani 1 1 d G U . . .
N2 N 0.0615(3) 0.2806(2) 0.63021(11) 0.0468(10) Uani 1 1 d G . . . .
C2 C -0.0698(5) 0.3204(3) 0.7321(2) 0.0448(11) Uani 1 1 d . U . . .
C15 C 0.0134(3) 0.41911(15) 0.58850(12) 0.0462(10) Uani 1 1 d G U . . .
C16 C -0.0076(3) 0.4782(2) 0.54381(9) 0.0494(11) Uani 1 1 d G U . . .
H16 H -0.0224 0.4567 0.5071 0.059 Uiso 1 1 calc R U . . .
C17 C -0.0062(3) 0.5693(2) 0.55394(11) 0.0479(10) Uani 1 1 d G U . . .
C18 C 0.0160(3) 0.60133(14) 0.60876(13) 0.0432(10) Uani 1 1 d G U . . .
C19 C 0.0369(3) 0.54226(18) 0.65346(9) 0.0404(10) Uani 1 1 d G U . . .
H19 H 0.0518 0.5637 0.6901 0.049 Uiso 1 1 calc R U . . .
N1 N 0.0356(3) 0.45115(17) 0.64333(10) 0.0393(9) Uani 1 1 d G . . . .
C20 C -0.0230(5) 0.6362(4) 0.5062(2) 0.0571(12) Uani 1 1 d . U . . .
H20A H -0.0993 0.6265 0.4878 0.069 Uiso 1 1 calc R U . . .
H20B H 0.0388 0.6283 0.4776 0.069 Uiso 1 1 calc R U . . .
C21 C -0.0177(6) 0.7308(5) 0.5300(3) 0.0603(12) Uani 1 1 d . U . . .
H21 H -0.0317 0.7780 0.5019 0.072 Uiso 1 1 calc R U . . .
C22 C -0.0941(6) 0.7364(4) 0.5844(2) 0.0599(12) Uani 1 1 d . U . . .
H22A H -0.1622 0.6967 0.5845 0.072 Uiso 1 1 calc R U . . .
H22B H -0.1169 0.7964 0.5950 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0159(5) 0.7001(4) 0.6173(2) 0.0500(11) Uani 1 1 d . U . . .
H23 H 0.0276 0.7216 0.6566 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0935(6) 0.7447(4) 0.5693(3) 0.0658(9) Uani 1 1 d . U . . .
C25 C 0.1146(6) 0.8421(5) 0.5839(3) 0.0688(10) Uani 1 1 d . U . . .
H25A H 0.1388 0.8735 0.5500 0.103 Uiso 1 1 calc R U . . .
H25B H 0.1759 0.8465 0.6124 0.103 Uiso 1 1 calc R U . . .
H25C H 0.0425 0.8677 0.5984 0.103 Uiso 1 1 calc R U . . .
C26 C 0.2103(6) 0.7020(5) 0.5521(3) 0.0668(10) Uani 1 1 d . U . . .
H26A H 0.2703 0.7167 0.5798 0.100 Uiso 1 1 calc R U . . .
H26B H 0.2338 0.7236 0.5151 0.100 Uiso 1 1 calc R U . . .
H26C H 0.2008 0.6386 0.5506 0.100 Uiso 1 1 calc R U . . .
C27 C -0.1631(5) 0.3020(4) 0.7519(2) 0.0532(12) Uani 1 1 d . U . . .
C28 C -0.2761(4) 0.2757(3) 0.7780(2) 0.0716(14) Uani 1 1 d G U . . .
C29 C -0.3584(5) 0.3406(3) 0.7933(2) 0.1012(18) Uani 1 1 d G U . . .
H29 H -0.3428 0.4001 0.7855 0.121 Uiso 1 1 calc R U . . .
C30 C -0.4638(4) 0.3164(4) 0.8202(3) 0.121(2) Uani 1 1 d G U . . .
H30 H -0.5189 0.3598 0.8304 0.145 Uiso 1 1 calc R U . . .
C31 C -0.4870(4) 0.2274(5) 0.8318(3) 0.117(2) Uani 1 1 d G U . . .
H31 H -0.5576 0.2112 0.8498 0.140 Uiso 1 1 calc R U . . .
C32 C -0.4048(5) 0.1626(3) 0.8165(2) 0.106(2) Uani 1 1 d G U . . .
H32 H -0.4203 0.1030 0.8243 0.127 Uiso 1 1 calc R U . . .
C33 C -0.2993(4) 0.1867(3) 0.7896(2) 0.0873(17) Uani 1 1 d G U . . .
H33 H -0.2442 0.1434 0.7794 0.105 Uiso 1 1 calc R U . . .
C34 C 0.1599(5) 0.4617(4) 0.8109(2) 0.0505(11) Uani 1 1 d . U . . .
C35 C 0.1950(4) 0.5196(2) 0.85703(15) 0.0534(11) Uani 1 1 d G U . . .
C36 C 0.1966(4) 0.6108(3) 0.84745(16) 0.0671(14) Uani 1 1 d G U . . .
H36 H 0.1752 0.6334 0.8118 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2302(4) 0.6684(2) 0.8911(2) 0.0829(16) Uani 1 1 d G U . . .
H37 H 0.2313 0.7295 0.8847 0.099 Uiso 1 1 calc R U . . .
C38 C 0.2622(4) 0.6348(3) 0.94442(18) 0.0902(17) Uani 1 1 d G U . . .
H38 H 0.2847 0.6733 0.9737 0.108 Uiso 1 1 calc R U . . .
C39 C 0.2606(4) 0.5435(3) 0.95401(15) 0.0885(17) Uani 1 1 d G U . . .
H39 H 0.2820 0.5210 0.9897 0.106 Uiso 1 1 calc R U . . .
C40 C 0.2270(4) 0.4859(2) 0.91031(18) 0.0745(15) Uani 1 1 d G U . . .
H40 H 0.2259 0.4249 0.9167 0.089 Uiso 1 1 calc R U . . .
C41 C 0.3508(5) 0.3941(4) 0.6497(2) 0.0503(11) Uani 1 1 d . U . . .
C42 C 0.4626(3) 0.4250(3) 0.62324(17) 0.0516(11) Uani 1 1 d G U . . .
C43 C 0.4559(3) 0.4897(3) 0.58084(19) 0.0671(14) Uani 1 1 d G U . . .
H43 H 0.3824 0.5128 0.5702 0.080 Uiso 1 1 calc R U . . .
C44 C 0.5590(4) 0.5198(3) 0.55429(18) 0.0833(17) Uani 1 1 d G U . . .
H44 H 0.5545 0.5631 0.5259 0.100 Uiso 1 1 calc R U . . .
C45 C 0.6688(3) 0.4852(3) 0.5702(2) 0.0850(17) Uani 1 1 d G U . . .
H45 H 0.7377 0.5053 0.5524 0.102 Uiso 1 1 calc R U . . .
C46 C 0.6755(3) 0.4204(3) 0.6126(2) 0.0820(16) Uani 1 1 d G U . . .
H46 H 0.7489 0.3973 0.6232 0.098 Uiso 1 1 calc R U . . .
C47 C 0.5724(3) 0.3903(3) 0.63911(18) 0.0711(15) Uani 1 1 d G U . . .
H47 H 0.5769 0.3470 0.6675 0.085 Uiso 1 1 calc R U . . .
Pt1 Pt 0.09599(2) 0.34735(2) 0.70054(2) 0.03899(6) Uani 1 1 d . . . . .
C49 C 0.9169(10) 0.4056(11) 0.3767(5) 0.148(3) Uani 1 1 d D U . . .
C48A C 0.9572(13) 0.3495(13) 0.3253(5) 0.148(3) Uani 0.770(14) 1 d D U P A 1
H48A H 1.0237 0.3132 0.3362 0.222 Uiso 0.770(14) 1 calc R U P A 1
H48B H 0.9803 0.3881 0.2944 0.222 Uiso 0.770(14) 1 calc R U P A 1
H48C H 0.8929 0.3120 0.3130 0.222 Uiso 0.770(14) 1 calc R U P A 1
N3A N 0.8690(11) 0.4375(13) 0.4151(5) 0.148(3) Uani 0.770(14) 1 d D U P A 1
C48B C 0.985(3) 0.452(4) 0.3277(13) 0.148(3) Uani 0.230(14) 1 d D U P A 2
H48D H 0.9826 0.4154 0.2940 0.222 Uiso 0.230(14) 1 calc R U P A 2
H48E H 1.0665 0.4607 0.3390 0.222 Uiso 0.230(14) 1 calc R U P A 2
H48F H 0.9492 0.5084 0.3197 0.222 Uiso 0.230(14) 1 calc R U P A 2
N3B N 0.880(3) 0.374(3) 0.4182(11) 0.148(3) Uani 0.230(14) 1 d D U P A 2


_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 C10 1.3900 . ?
C1 C14 1.3900 . ?
C1 Pt1 2.016(3) . ?
C10 C11 1.3900 . ?
C10 C5 1.478(4) . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C3 C34 1.202(8) . ?
C3 Pt1 1.979(6) . ?
C4 C41 1.147(8) . ?
C4 Pt1 2.037(6) . ?
C5 C6 1.3900 . ?
C5 N2 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 N2 1.3900 . ?
C9 C15 1.449(3) . ?
N2 Pt1 1.963(2) . ?
C2 C27 1.179(7) . ?
C2 Pt1 2.045(5) . ?
C15 C16 1.3900 . ?
C15 N1 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.513(6) . ?
C18 C19 1.3900 . ?
C18 C23 1.498(6) . ?
C19 N1 1.3900 . ?
C19 H19 0.9300 . ?
N1 Pt1 2.163(2) . ?
C20 C21 1.528(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.535(9) . ?
C21 C24 1.564(9) . ?
C21 H21 0.9800 . ?
C22 C23 1.555(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.571(8) . ?
C23 H23 0.9800 . ?
C24 C26 1.516(10) . ?
C24 C25 1.522(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.463(7) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.439(6) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.475(6) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C49 N3A 1.151(3) . ?
C49 N3B 1.154(3) . ?
C49 C48A 1.536(3) . ?
C49 C48B 1.543(3) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?

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
C10 C1 C14 120.0 . . ?
C10 C1 Pt1 112.47(19) . . ?
C14 C1 Pt1 127.32(19) . . ?
C1 C10 C11 120.0 . . ?
C1 C10 C5 117.2(3) . . ?
C11 C10 C5 122.6(3) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C1 120.0 . . ?
C13 C14 H14 120.0 . . ?
C1 C14 H14 120.0 . . ?
C34 C3 Pt1 175.7(5) . . ?
C41 C4 Pt1 173.3(5) . . ?
C6 C5 N2 120.0 . . ?
C6 C5 C10 130.4(3) . . ?
N2 C5 C10 109.6(3) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N2 C9 C8 120.0 . . ?
N2 C9 C15 112.6(2) . . ?
C8 C9 C15 127.3(2) . . ?
C9 N2 C5 120.0 . . ?
C9 N2 Pt1 121.02(18) . . ?
C5 N2 Pt1 118.89(18) . . ?
C27 C2 Pt1 177.0(5) . . ?
C16 C15 N1 120.0 . . ?
C16 C15 C9 123.6(2) . . ?
N1 C15 C9 116.2(2) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C20 121.9(3) . . ?
C18 C17 C20 118.1(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 122.2(3) . . ?
C17 C18 C23 117.8(3) . . ?
C18 C19 N1 120.0 . . ?
C18 C19 H19 120.0 . . ?
N1 C19 H19 120.0 . . ?
C19 N1 C15 120.0 . . ?
C19 N1 Pt1 127.05(15) . . ?
C15 N1 Pt1 112.01(15) . . ?
C17 C20 C21 110.2(4) . . ?
C17 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 109.3(5) . . ?
C20 C21 C24 111.6(5) . . ?
C22 C21 C24 87.5(5) . . ?
C20 C21 H21 115.1 . . ?
C22 C21 H21 115.1 . . ?
C24 C21 H21 115.1 . . ?
C21 C22 C23 86.8(5) . . ?
C21 C22 H22A 114.2 . . ?
C23 C22 H22A 114.2 . . ?
C21 C22 H22B 114.2 . . ?
C23 C22 H22B 114.2 . . ?
H22A C22 H22B 111.4 . . ?
C18 C23 C22 106.4(4) . . ?
C18 C23 C24 109.1(5) . . ?
C22 C23 C24 86.5(4) . . ?
C18 C23 H23 116.9 . . ?
C22 C23 H23 116.9 . . ?
C24 C23 H23 116.9 . . ?
C26 C24 C25 109.4(6) . . ?
C26 C24 C21 118.8(6) . . ?
C25 C24 C21 112.6(5) . . ?
C26 C24 C23 119.3(5) . . ?
C25 C24 C23 109.7(5) . . ?
C21 C24 C23 85.3(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 C28 177.2(6) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 119.7(4) . . ?
C33 C28 C27 120.2(4) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C3 C34 C35 176.8(6) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 118.7(3) . . ?
C40 C35 C34 121.3(3) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C4 C41 C42 176.9(6) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 118.1(3) . . ?
C47 C42 C41 121.9(3) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N2 Pt1 C3 178.72(19) . . ?
N2 Pt1 C1 81.11(14) . . ?
C3 Pt1 C1 99.20(19) . . ?
N2 Pt1 C4 89.69(18) . . ?
C3 Pt1 C4 89.1(2) . . ?
C1 Pt1 C4 90.57(19) . . ?
N2 Pt1 C2 91.17(17) . . ?
C3 Pt1 C2 90.1(2) . . ?
C1 Pt1 C2 88.98(18) . . ?
C4 Pt1 C2 179.0(2) . . ?
N2 Pt1 N1 77.92(12) . . ?
C3 Pt1 N1 101.69(17) . . ?
C1 Pt1 N1 158.79(13) . . ?
C4 Pt1 N1 86.20(18) . . ?
C2 Pt1 N1 94.56(16) . . ?
N3A C49 C48A 167.4(19) . . ?
N3B C49 C48B 169.8(18) . . ?
C49 C48A H48A 109.5 . . ?
C49 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C49 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C49 C48B H48D 109.5 . . ?
C49 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C49 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C10 C11 0.0 . . . . ?
Pt1 C1 C10 C11 -175.1(2) . . . . ?
C14 C1 C10 C5 -175.1(3) . . . . ?
Pt1 C1 C10 C5 9.8(3) . . . . ?
C1 C10 C11 C12 0.0 . . . . ?
C5 C10 C11 C12 174.9(4) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C1 0.0 . . . . ?
C10 C1 C14 C13 0.0 . . . . ?
Pt1 C1 C14 C13 174.3(3) . . . . ?
C1 C10 C5 C6 171.2(2) . . . . ?
C11 C10 C5 C6 -3.8(4) . . . . ?
C1 C10 C5 N2 -8.4(3) . . . . ?
C11 C10 C5 N2 176.6(2) . . . . ?
N2 C5 C6 C7 0.0 . . . . ?
C10 C5 C6 C7 -179.5(4) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 N2 0.0 . . . . ?
C7 C8 C9 C15 175.1(4) . . . . ?
C8 C9 N2 C5 0.0 . . . . ?
C15 C9 N2 C5 -175.8(3) . . . . ?
C8 C9 N2 Pt1 176.5(2) . . . . ?
C15 C9 N2 Pt1 0.8(3) . . . . ?
C6 C5 N2 C9 0.0 . . . . ?
C10 C5 N2 C9 179.6(3) . . . . ?
C6 C5 N2 Pt1 -176.6(2) . . . . ?
C10 C5 N2 Pt1 3.0(3) . . . . ?
N2 C9 C15 C16 170.8(2) . . . . ?
C8 C9 C15 C16 -4.6(4) . . . . ?
N2 C9 C15 N1 -4.5(3) . . . . ?
C8 C9 C15 N1 -179.9(2) . . . . ?
N1 C15 C16 C17 0.0 . . . . ?
C9 C15 C16 C17 -175.2(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 177.2(4) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 -177.3(4) . . . . ?
C16 C17 C18 C23 -179.8(4) . . . . ?
C20 C17 C18 C23 2.9(4) . . . . ?
C17 C18 C19 N1 0.0 . . . . ?
C23 C18 C19 N1 179.8(4) . . . . ?
C18 C19 N1 C15 0.0 . . . . ?
C18 C19 N1 Pt1 168.0(2) . . . . ?
C16 C15 N1 C19 0.0 . . . . ?
C9 C15 N1 C19 175.5(3) . . . . ?
C16 C15 N1 Pt1 -169.68(19) . . . . ?
C9 C15 N1 Pt1 5.8(3) . . . . ?
C16 C17 C20 C21 179.9(4) . . . . ?
C18 C17 C20 C21 -2.9(6) . . . . ?
C17 C20 C21 C22 -45.9(6) . . . . ?
C17 C20 C21 C24 49.2(6) . . . . ?
C20 C21 C22 C23 84.1(5) . . . . ?
C24 C21 C22 C23 -28.0(4) . . . . ?
C19 C18 C23 C22 -135.5(4) . . . . ?
C17 C18 C23 C22 44.3(5) . . . . ?
C19 C18 C23 C24 132.5(4) . . . . ?
C17 C18 C23 C24 -47.8(5) . . . . ?
C21 C22 C23 C18 -81.0(5) . . . . ?
C21 C22 C23 C24 27.9(5) . . . . ?
C20 C21 C24 C26 38.9(7) . . . . ?
C22 C21 C24 C26 148.7(5) . . . . ?
C20 C21 C24 C25 168.5(5) . . . . ?
C22 C21 C24 C25 -81.7(6) . . . . ?
C20 C21 C24 C23 -82.0(5) . . . . ?
C22 C21 C24 C23 27.7(4) . . . . ?
C18 C23 C24 C26 -41.7(7) . . . . ?
C22 C23 C24 C26 -147.8(6) . . . . ?
C18 C23 C24 C25 -168.9(5) . . . . ?
C22 C23 C24 C25 84.9(5) . . . . ?
C18 C23 C24 C21 78.8(5) . . . . ?
C22 C23 C24 C21 -27.4(5) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C30 -177.5(5) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C27 C28 C33 C32 177.5(5) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 -179.9(4) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 179.9(4) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 C44 -179.2(4) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C41 C42 C47 C46 179.1(5) . . . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401348'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 N2 Pt'
_chemical_formula_sum            'C47 H36 N2 Pt'
_chemical_formula_weight         823.87

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.7779(6)
_cell_length_b                   14.8743(6)
_cell_length_c                   16.8574(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3705.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.2875
_cell_measurement_theta_max      26.673

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.822
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3743
_exptl_absorpt_correction_T_max  0.5153
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25151
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8540
_reflns_number_gt                7751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       SMART,(Bruker,2000)
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT(Bruker,2000)
_computing_structure_solution    'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8540
_refine_ls_number_parameters     381
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.010
_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_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
C4 C 0.2631(4) 0.4659(3) 0.2570(3) 0.0499(14) Uani 1 1 d D . . . .
C1 C 0.1296(3) 0.3167(2) 0.2401(3) 0.0595(13) Uani 1 1 d G . . . .
C5 C 0.1016(3) 0.2921(3) 0.1644(2) 0.075(2) Uani 1 1 d G . . . .
H5 H 0.0868 0.3361 0.1275 0.090 Uiso 1 1 calc R U . . .
C6 C 0.0958(4) 0.2018(3) 0.1440(3) 0.101(3) Uani 1 1 d G . . . .
H6 H 0.0771 0.1853 0.0934 0.121 Uiso 1 1 calc R U . . .
C7 C 0.1181(4) 0.1360(2) 0.1992(4) 0.103(3) Uani 1 1 d G . . . .
H7 H 0.1142 0.0755 0.1856 0.124 Uiso 1 1 calc R U . . .
C8 C 0.1461(3) 0.1606(2) 0.2749(4) 0.095(3) Uani 1 1 d G . . . .
H8 H 0.1610 0.1166 0.3119 0.113 Uiso 1 1 calc R U . . .
C9 C 0.1519(3) 0.2509(3) 0.2953(2) 0.072(2) Uani 1 1 d G . . . .
C2 C -0.0050(4) 0.4147(4) 0.3121(3) 0.0511(13) Uani 1 1 d . . . . .
C10 C 0.1767(3) 0.2802(2) 0.3771(3) 0.070(2) Uani 1 1 d G . . . .
C11 C 0.2054(3) 0.2308(2) 0.4424(4) 0.093(3) Uani 1 1 d G . . . .
H11 H 0.2127 0.1688 0.4382 0.111 Uiso 1 1 calc R U . . .
C12 C 0.2232(3) 0.2739(4) 0.5139(3) 0.096(3) Uani 1 1 d G . . . .
H12 H 0.2424 0.2408 0.5575 0.115 Uiso 1 1 calc R U . . .
C13 C 0.2123(3) 0.3664(4) 0.5201(2) 0.084(2) Uani 1 1 d G . . . .
H13 H 0.2242 0.3953 0.5679 0.101 Uiso 1 1 calc R U . . .
C14 C 0.1836(3) 0.4159(2) 0.4548(2) 0.0611(16) Uani 1 1 d G . . . .
N2 N 0.1658(2) 0.3728(2) 0.3833(2) 0.0594(14) Uani 1 1 d G . . . .
C3 C 0.0901(4) 0.5107(4) 0.1898(3) 0.0519(13) Uani 1 1 d D . . . .
C15 C 0.1703(3) 0.5118(2) 0.4506(2) 0.0568(15) Uani 1 1 d G . . . .
C16 C 0.1850(3) 0.5713(3) 0.51289(16) 0.073(2) Uani 1 1 d G . . . .
H16 H 0.2069 0.5502 0.5612 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1670(3) 0.6623(3) 0.50302(18) 0.0668(18) Uani 1 1 d G . . . .
C18 C 0.1343(3) 0.69388(18) 0.4309(2) 0.0616(14) Uani 1 1 d G . . . .
C19 C 0.1196(3) 0.6344(2) 0.36863(16) 0.0514(12) Uani 1 1 d G . . . .
H19 H 0.0977 0.6555 0.3204 0.062 Uiso 1 1 calc R U . . .
N1 N 0.1376(2) 0.54333(19) 0.37851(16) 0.0481(10) Uani 1 1 d G . . . .
C20 C 0.1831(7) 0.7302(6) 0.5676(5) 0.089(3) Uani 1 1 d . . . . .
H20A H 0.2465 0.7293 0.5827 0.107 Uiso 1 1 calc R U . . .
H20B H 0.1474 0.7146 0.6138 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1571(7) 0.8258(7) 0.5391(5) 0.096(3) Uani 1 1 d . . . . .
H21 H 0.1639 0.8734 0.5789 0.115 Uiso 1 1 calc R U . . .
C22 C 0.0629(6) 0.8209(6) 0.4985(5) 0.092(3) Uani 1 1 d . . . . .
H22A H 0.0321 0.8783 0.4943 0.110 Uiso 1 1 calc R U . . .
H22B H 0.0233 0.7747 0.5196 0.110 Uiso 1 1 calc R U . . .
C23 C 0.1159(6) 0.7926(5) 0.4226(4) 0.0734(18) Uani 1 1 d . . . . .
H23 H 0.0906 0.8125 0.3718 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1977(6) 0.8476(6) 0.4551(5) 0.084(2) Uani 1 1 d . . . . .
C25 C 0.2927(6) 0.8147(7) 0.4356(5) 0.098(3) Uani 1 1 d . . . . .
H25A H 0.2981 0.7524 0.4497 0.148 Uiso 1 1 calc R U . . .
H25B H 0.3362 0.8493 0.4649 0.148 Uiso 1 1 calc R U . . .
H25C H 0.3037 0.8218 0.3798 0.148 Uiso 1 1 calc R U . . .
C26 C 0.1892(9) 0.9485(6) 0.4327(7) 0.121(4) Uani 1 1 d . . . . .
H26A H 0.2032 0.9561 0.3775 0.182 Uiso 1 1 calc R U . . .
H26B H 0.2307 0.9832 0.4640 0.182 Uiso 1 1 calc R U . . .
H26C H 0.1285 0.9685 0.4426 0.182 Uiso 1 1 calc R U . . .
C27 C -0.0828(4) 0.3950(4) 0.3151(4) 0.0521(14) Uani 1 1 d . . . . .
C28 C -0.1763(2) 0.3649(3) 0.3141(3) 0.0597(16) Uani 1 1 d G . . . .
C29 C -0.1938(3) 0.2775(3) 0.2894(3) 0.0736(18) Uani 1 1 d G . . . .
H29 H -0.1462 0.2390 0.2775 0.088 Uiso 1 1 calc R U . . .
C30 C -0.2826(4) 0.2477(3) 0.2824(3) 0.093(2) Uani 1 1 d G . . . .
H30 H -0.2943 0.1892 0.2658 0.112 Uiso 1 1 calc R U . . .
C31 C -0.3539(3) 0.3052(5) 0.3001(4) 0.111(3) Uani 1 1 d G . . . .
H31 H -0.4133 0.2853 0.2955 0.133 Uiso 1 1 calc R U . . .
C32 C -0.3364(3) 0.3927(4) 0.3249(4) 0.128(5) Uani 1 1 d G . . . .
H32 H -0.3841 0.4312 0.3368 0.153 Uiso 1 1 calc R U . . .
C33 C -0.2476(3) 0.4225(3) 0.3319(4) 0.113(4) Uani 1 1 d G . . . .
H33 H -0.2359 0.4810 0.3484 0.136 Uiso 1 1 calc R U . . .
C34 C 0.0752(4) 0.5494(4) 0.1372(3) 0.0541(13) Uani 1 1 d D . . . .
C35 C 0.0601(3) 0.6049(3) 0.06376(19) 0.0520(13) Uani 1 1 d G . . . .
C36 C 0.0766(3) 0.5685(3) -0.0108(2) 0.0700(17) Uani 1 1 d G . . . .
H36 H 0.0922 0.5082 -0.0157 0.084 Uiso 1 1 calc R U . . .
C37 C 0.0698(4) 0.6222(4) -0.07798(18) 0.087(3) Uani 1 1 d G . . . .
H37 H 0.0808 0.5979 -0.1279 0.104 Uiso 1 1 calc R U . . .
C38 C 0.0465(4) 0.7124(4) -0.0706(2) 0.092(3) Uani 1 1 d G . . . .
H38 H 0.0419 0.7483 -0.1156 0.110 Uiso 1 1 calc R U . . .
C39 C 0.0300(3) 0.7488(3) 0.0039(3) 0.080(2) Uani 1 1 d G . . . .
H39 H 0.0144 0.8091 0.0089 0.096 Uiso 1 1 calc R U . . .
C40 C 0.0368(3) 0.6950(3) 0.0711(2) 0.0632(16) Uani 1 1 d G . . . .
H40 H 0.0258 0.7194 0.1210 0.076 Uiso 1 1 calc R U . . .
C41 C 0.3307(4) 0.4871(4) 0.2451(4) 0.0565(12) Uani 1 1 d D U . . .
C42 C 0.4239(3) 0.5222(3) 0.2307(3) 0.0571(12) Uani 1 1 d G U . . .
C43 C 0.4754(4) 0.4918(4) 0.1671(3) 0.102(3) Uani 1 1 d G . . . .
H43 H 0.4525 0.4477 0.1335 0.123 Uiso 1 1 calc R U . . .
C44 C 0.5611(4) 0.5272(6) 0.1538(4) 0.151(6) Uani 1 1 d G . . . .
H44 H 0.5955 0.5069 0.1112 0.181 Uiso 1 1 calc R U . . .
C45 C 0.5953(3) 0.5931(5) 0.2040(5) 0.140(6) Uani 1 1 d G . . . .
H45 H 0.6526 0.6168 0.1950 0.168 Uiso 1 1 calc R U . . .
C46 C 0.5438(4) 0.6235(4) 0.2675(5) 0.123(4) Uani 1 1 d G . . . .
H46 H 0.5666 0.6676 0.3011 0.147 Uiso 1 1 calc R U . . .
C47 C 0.4581(4) 0.5881(3) 0.2809(3) 0.088(2) Uani 1 1 d G . . . .
H47 H 0.4236 0.6084 0.3234 0.106 Uiso 1 1 calc R U . . .
Pt1 Pt 0.12749(2) 0.44035(2) 0.28871(2) 0.04610(7) 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
C4 C41 1.067(6) . ?
C4 Pt1 2.109(6) . ?
C1 C5 1.3900 . ?
C1 C9 1.3900 . ?
C1 Pt1 2.014(3) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.491(6) . ?
C2 C27 1.187(8) . ?
C2 Pt1 2.033(6) . ?
C10 C11 1.3900 . ?
C10 N2 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 N2 1.3900 . ?
C14 C15 1.442(4) . ?
N2 Pt1 1.968(3) . ?
C3 C34 1.080(6) . ?
C3 Pt1 2.045(6) . ?
C15 C16 1.3900 . ?
C15 N1 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.503(8) . ?
C18 C19 1.3900 . ?
C18 C23 1.501(8) . ?
C19 N1 1.3900 . ?
C19 H19 0.9300 . ?
N1 Pt1 2.159(3) . ?
C20 C21 1.548(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.553(13) . ?
C21 C24 1.572(12) . ?
C21 H21 0.9800 . ?
C22 C23 1.559(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.559(11) . ?
C23 H23 0.9800 . ?
C24 C25 1.522(13) . ?
C24 C26 1.553(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.453(7) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.504(6) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.492(7) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 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
C41 C4 Pt1 172.3(6) . . ?
C5 C1 C9 120.0 . . ?
C5 C1 Pt1 127.5(2) . . ?
C9 C1 Pt1 112.0(2) . . ?
C1 C5 C6 120.0 . . ?
C1 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C1 120.0 . . ?
C8 C9 C10 121.8(3) . . ?
C1 C9 C10 118.1(3) . . ?
C27 C2 Pt1 170.6(6) . . ?
C11 C10 N2 120.0 . . ?
C11 C10 C9 130.7(3) . . ?
N2 C10 C9 109.3(3) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N2 C14 C13 120.0 . . ?
N2 C14 C15 112.9(3) . . ?
C13 C14 C15 127.1(3) . . ?
C14 N2 C10 120.0 . . ?
C14 N2 Pt1 121.4(2) . . ?
C10 N2 Pt1 118.6(2) . . ?
C34 C3 Pt1 176.0(6) . . ?
C16 C15 N1 120.0 . . ?
C16 C15 C14 124.9(3) . . ?
N1 C15 C14 115.1(3) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 117.5(4) . . ?
C16 C17 C20 122.5(4) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 121.6(4) . . ?
C17 C18 C23 118.4(4) . . ?
C18 C19 N1 120.0 . . ?
C18 C19 H19 120.0 . . ?
N1 C19 H19 120.0 . . ?
C19 N1 C15 120.0 . . ?
C19 N1 Pt1 126.45(17) . . ?
C15 N1 Pt1 113.45(17) . . ?
C17 C20 C21 110.7(6) . . ?
C17 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 108.5(7) . . ?
C20 C21 C24 111.9(8) . . ?
C22 C21 C24 87.4(7) . . ?
C20 C21 H21 115.3 . . ?
C22 C21 H21 115.3 . . ?
C24 C21 H21 115.3 . . ?
C21 C22 C23 85.7(6) . . ?
C21 C22 H22A 114.4 . . ?
C23 C22 H22A 114.4 . . ?
C21 C22 H22B 114.4 . . ?
C23 C22 H22B 114.4 . . ?
H22A C22 H22B 111.5 . . ?
C18 C23 C22 106.2(6) . . ?
C18 C23 C24 109.9(7) . . ?
C22 C23 C24 87.7(6) . . ?
C18 C23 H23 116.4 . . ?
C22 C23 H23 116.4 . . ?
C24 C23 H23 116.4 . . ?
C25 C24 C26 109.4(8) . . ?
C25 C24 C23 118.0(7) . . ?
C26 C24 C23 111.0(8) . . ?
C25 C24 C21 118.7(8) . . ?
C26 C24 C21 112.9(8) . . ?
C23 C24 C21 85.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 C28 175.2(6) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 117.9(4) . . ?
C33 C28 C27 121.9(4) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C3 C34 C35 176.7(6) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 120.3(3) . . ?
C40 C35 C34 119.5(3) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C4 C41 C42 176.5(7) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 121.1(4) . . ?
C47 C42 C41 118.8(4) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N2 Pt1 C1 81.88(17) . . ?
N2 Pt1 C2 91.35(19) . . ?
C1 Pt1 C2 85.6(2) . . ?
N2 Pt1 C3 179.0(2) . . ?
C1 Pt1 C3 98.1(2) . . ?
C2 Pt1 C3 89.7(2) . . ?
N2 Pt1 C4 91.36(17) . . ?
C1 Pt1 C4 92.65(19) . . ?
C2 Pt1 C4 176.5(2) . . ?
C3 Pt1 C4 87.6(2) . . ?
N2 Pt1 N1 76.96(14) . . ?
C1 Pt1 N1 158.81(15) . . ?
C2 Pt1 N1 93.64(19) . . ?
C3 Pt1 N1 103.12(18) . . ?
C4 Pt1 N1 89.09(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C5 C6 0.0 . . . . ?
Pt1 C1 C5 C6 -171.0(3) . . . . ?
C1 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C1 0.0 . . . . ?
C7 C8 C9 C10 176.6(4) . . . . ?
C5 C1 C9 C8 0.0 . . . . ?
Pt1 C1 C9 C8 172.3(3) . . . . ?
C5 C1 C9 C10 -176.7(4) . . . . ?
Pt1 C1 C9 C10 -4.4(4) . . . . ?
C8 C9 C10 C11 6.6(5) . . . . ?
C1 C9 C10 C11 -176.7(3) . . . . ?
C8 C9 C10 N2 -172.3(3) . . . . ?
C1 C9 C10 N2 4.3(4) . . . . ?
N2 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -178.8(4) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 N2 0.0 . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
C13 C14 N2 C10 0.0 . . . . ?
C15 C14 N2 C10 179.1(4) . . . . ?
C13 C14 N2 Pt1 -178.7(3) . . . . ?
C15 C14 N2 Pt1 0.4(4) . . . . ?
C11 C10 N2 C14 0.0 . . . . ?
C9 C10 N2 C14 179.1(4) . . . . ?
C11 C10 N2 Pt1 178.7(3) . . . . ?
C9 C10 N2 Pt1 -2.2(3) . . . . ?
N2 C14 C15 C16 -178.6(2) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
N2 C14 C15 N1 3.5(4) . . . . ?
C13 C14 C15 N1 -177.5(2) . . . . ?
N1 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 -177.8(4) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 -178.8(5) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 178.9(5) . . . . ?
C16 C17 C18 C23 -179.9(5) . . . . ?
C20 C17 C18 C23 -1.0(6) . . . . ?
C17 C18 C19 N1 0.0 . . . . ?
C23 C18 C19 N1 179.9(5) . . . . ?
C18 C19 N1 C15 0.0 . . . . ?
C18 C19 N1 Pt1 -176.1(3) . . . . ?
C16 C15 N1 C19 0.0 . . . . ?
C14 C15 N1 C19 178.0(4) . . . . ?
C16 C15 N1 Pt1 176.6(2) . . . . ?
C14 C15 N1 Pt1 -5.4(3) . . . . ?
C18 C17 C20 C21 1.0(8) . . . . ?
C16 C17 C20 C21 179.9(5) . . . . ?
C17 C20 C21 C22 47.1(9) . . . . ?
C17 C20 C21 C24 -47.7(9) . . . . ?
C20 C21 C22 C23 -84.3(7) . . . . ?
C24 C21 C22 C23 28.0(6) . . . . ?
C19 C18 C23 C22 133.9(5) . . . . ?
C17 C18 C23 C22 -46.2(7) . . . . ?
C19 C18 C23 C24 -132.7(5) . . . . ?
C17 C18 C23 C24 47.2(7) . . . . ?
C21 C22 C23 C18 81.8(7) . . . . ?
C21 C22 C23 C24 -28.3(7) . . . . ?
C18 C23 C24 C25 41.6(10) . . . . ?
C22 C23 C24 C25 147.9(8) . . . . ?
C18 C23 C24 C26 169.0(7) . . . . ?
C22 C23 C24 C26 -84.7(8) . . . . ?
C18 C23 C24 C21 -78.5(7) . . . . ?
C22 C23 C24 C21 27.9(7) . . . . ?
C20 C21 C24 C25 -38.5(10) . . . . ?
C22 C21 C24 C25 -147.4(8) . . . . ?
C20 C21 C24 C26 -168.5(8) . . . . ?
C22 C21 C24 C26 82.7(8) . . . . ?
C20 C21 C24 C23 80.9(8) . . . . ?
C22 C21 C24 C23 -28.0(7) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C30 -175.7(5) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C27 C28 C33 C32 175.5(5) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 -174.7(4) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 174.7(4) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 C44 178.3(5) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C41 C42 C47 C46 -178.4(5) . . . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072

