# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1855772'
_audit_update_record             
;
2018-07-13 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H37 N'
_chemical_formula_sum            'C45 H37 N'
_chemical_formula_weight         591.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.9074(7)
_cell_length_b                   5.97709(17)
_cell_length_c                   23.3822(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.949(3)
_cell_angle_gamma                90
_cell_volume                     3347.00(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6596
_cell_measurement_theta_min      3.3810
_cell_measurement_theta_max      27.7360

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.92974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            24618
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5871
_reflns_number_gt                4416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0486P)²+0.6687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5871
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.26348(6) 0.5536(3) 0.33357(6) 0.0348(4) Uani 1 1 d . . . . .
C2 C 0.21181(6) 0.6520(3) 0.30830(7) 0.0384(4) Uani 1 1 d . . . . .
H2 H 0.1826 0.6228 0.3249 0.046 Uiso 1 1 calc R U . . .
C3 C 0.20216(6) 0.7917(3) 0.25935(7) 0.0368(4) Uani 1 1 d . . . . .
C4 C 0.24622(6) 0.8362(3) 0.23407(7) 0.0367(4) Uani 1 1 d . . . . .
N4 N 0.23757(6) 0.9791(2) 0.18469(6) 0.0516(4) Uani 1 1 d . . . . .
H4A H 0.2597 0.9414 0.1635 0.062 Uiso 1 1 d R U . . .
H4B H 0.2034 0.9685 0.1627 0.062 Uiso 1 1 d R U . . .
C5 C 0.29912(6) 0.7437(3) 0.25970(6) 0.0342(4) Uani 1 1 d . . . . .
C6 C 0.30665(6) 0.6035(3) 0.30855(6) 0.0357(4) Uani 1 1 d . . . . .
H6 H 0.3417 0.5410 0.3251 0.043 Uiso 1 1 calc R U . . .
C7 C 0.26953(6) 0.3785(3) 0.38292(6) 0.0373(4) Uani 1 1 d . . . . .
H7 H 0.2539 0.2396 0.3629 0.045 Uiso 1 1 calc R U . . .
C8 C 0.32987(6) 0.3257(3) 0.41591(6) 0.0363(4) Uani 1 1 d . . . . .
C9 C 0.35203(7) 0.1166(3) 0.41109(8) 0.0494(4) Uani 1 1 d . . . . .
H9 H 0.3302 0.0096 0.3864 0.059 Uiso 1 1 calc R U . . .
C10 C 0.40639(8) 0.0646(3) 0.44258(9) 0.0606(5) Uani 1 1 d . . . . .
H10 H 0.4206 -0.0770 0.4390 0.073 Uiso 1 1 calc R U . . .
C11 C 0.43920(8) 0.2197(4) 0.47881(9) 0.0636(5) Uani 1 1 d . . . . .
H11 H 0.4755 0.1840 0.5001 0.076 Uiso 1 1 calc R U . . .
C12 C 0.41821(8) 0.4269(4) 0.48336(9) 0.0643(5) Uani 1 1 d . . . . .
H12 H 0.4405 0.5339 0.5076 0.077 Uiso 1 1 calc R U . . .
C13 C 0.36424(7) 0.4796(3) 0.45226(8) 0.0531(5) Uani 1 1 d . . . . .
H13 H 0.3507 0.6224 0.4559 0.064 Uiso 1 1 calc R U . . .
C14 C 0.23533(6) 0.4318(3) 0.42636(7) 0.0410(4) Uani 1 1 d . . . . .
C15 C 0.20094(8) 0.2704(3) 0.43915(9) 0.0593(5) Uani 1 1 d . . . . .
H15 H 0.1984 0.1313 0.4208 0.071 Uiso 1 1 calc R U . . .
C16 C 0.17003(9) 0.3124(5) 0.47912(11) 0.0798(7) Uani 1 1 d . . . . .
H16 H 0.1465 0.2023 0.4867 0.096 Uiso 1 1 calc R U . . .
C17 C 0.17385(9) 0.5143(5) 0.50751(10) 0.0768(7) Uani 1 1 d . . . . .
H17 H 0.1534 0.5414 0.5347 0.092 Uiso 1 1 calc R U . . .
C18 C 0.20799(9) 0.6756(4) 0.49549(10) 0.0722(6) Uani 1 1 d . . . . .
H18 H 0.2111 0.8131 0.5147 0.087 Uiso 1 1 calc R U . . .
C19 C 0.23793(8) 0.6350(3) 0.45480(9) 0.0592(5) Uani 1 1 d . . . . .
H19 H 0.2604 0.7476 0.4464 0.071 Uiso 1 1 calc R U . . .
C20 C 0.34589(6) 0.7901(3) 0.23058(7) 0.0368(4) Uani 1 1 d . . . . .
H20 H 0.3435 0.9498 0.2207 0.044 Uiso 1 1 calc R U . . .
C21 C 0.33769(6) 0.6658(3) 0.17161(7) 0.0391(4) Uani 1 1 d . . . . .
C22 C 0.30686(8) 0.4715(3) 0.15806(8) 0.0528(5) Uani 1 1 d . . . . .
H22 H 0.2880 0.4170 0.1844 0.063 Uiso 1 1 calc R U . . .
C23 C 0.30357(9) 0.3568(3) 0.10582(8) 0.0649(6) Uani 1 1 d . . . . .
H23 H 0.2824 0.2268 0.0972 0.078 Uiso 1 1 calc R U . . .
C24 C 0.33137(9) 0.4335(4) 0.06677(8) 0.0677(6) Uani 1 1 d . . . . .
H24 H 0.3294 0.3555 0.0318 0.081 Uiso 1 1 calc R U . . .
C25 C 0.36197(8) 0.6254(4) 0.07949(8) 0.0667(6) Uani 1 1 d . . . . .
H25 H 0.3811 0.6778 0.0532 0.080 Uiso 1 1 calc R U . . .
C26 C 0.36467(7) 0.7422(3) 0.13101(8) 0.0533(5) Uani 1 1 d . . . . .
H26 H 0.3850 0.8747 0.1386 0.064 Uiso 1 1 calc R U . . .
C27 C 0.40466(6) 0.7525(3) 0.27143(7) 0.0385(4) Uani 1 1 d . . . . .
C28 C 0.43111(7) 0.9216(3) 0.30878(8) 0.0541(5) Uani 1 1 d . . . . .
H28 H 0.4126 1.0563 0.3095 0.065 Uiso 1 1 calc R U . . .
C29 C 0.48491(8) 0.8941(4) 0.34538(9) 0.0678(6) Uani 1 1 d . . . . .
H29 H 0.5020 1.0098 0.3704 0.081 Uiso 1 1 calc R U . . .
C30 C 0.51295(8) 0.6972(4) 0.34488(9) 0.0669(6) Uani 1 1 d . . . . .
H30 H 0.5489 0.6783 0.3695 0.080 Uiso 1 1 calc R U . . .
C31 C 0.48742(8) 0.5289(4) 0.30771(9) 0.0659(6) Uani 1 1 d . . . . .
H31 H 0.5063 0.3954 0.3068 0.079 Uiso 1 1 calc R U . . .
C32 C 0.43364(7) 0.5557(3) 0.27137(8) 0.0535(5) Uani 1 1 d . . . . .
H32 H 0.4168 0.4393 0.2465 0.064 Uiso 1 1 calc R U . . .
C33 C 0.14429(6) 0.8860(3) 0.22954(7) 0.0418(4) Uani 1 1 d . . . . .
H33 H 0.1495 1.0446 0.2219 0.050 Uiso 1 1 calc R U . . .
C34 C 0.10501(6) 0.8773(3) 0.26923(7) 0.0429(4) Uani 1 1 d . . . . .
C35 C 0.10301(8) 1.0540(4) 0.30653(9) 0.0621(5) Uani 1 1 d . . . . .
H35 H 0.1251 1.1793 0.3066 0.075 Uiso 1 1 calc R U . . .
C36 C 0.06846(9) 1.0474(5) 0.34402(10) 0.0803(7) Uani 1 1 d . . . . .
H36 H 0.0676 1.1678 0.3689 0.096 Uiso 1 1 calc R U . . .
C37 C 0.03571(9) 0.8647(5) 0.34443(10) 0.0790(7) Uani 1 1 d . . . . .
H37 H 0.0128 0.8598 0.3698 0.095 Uiso 1 1 calc R U . . .
C38 C 0.03672(8) 0.6889(4) 0.30730(10) 0.0692(6) Uani 1 1 d . . . . .
H38 H 0.0143 0.5645 0.3072 0.083 Uiso 1 1 calc R U . . .
C39 C 0.07102(7) 0.6959(3) 0.27003(8) 0.0538(5) Uani 1 1 d . . . . .
H39 H 0.0712 0.5756 0.2449 0.065 Uiso 1 1 calc R U . . .
C40 C 0.11803(7) 0.7776(3) 0.16889(7) 0.0494(5) Uani 1 1 d . . . . .
C41 C 0.07473(8) 0.8864(5) 0.12833(9) 0.0745(7) Uani 1 1 d . . . . .
H41 H 0.0621 1.0239 0.1380 0.089 Uiso 1 1 calc R U . . .
C42 C 0.05000(10) 0.7885(7) 0.07257(11) 0.1012(10) Uani 1 1 d . . . . .
H42 H 0.0206 0.8604 0.0456 0.121 Uiso 1 1 calc R U . . .
C43 C 0.06906(12) 0.5886(7) 0.05791(12) 0.1098(11) Uani 1 1 d . . . . .
H43 H 0.0533 0.5262 0.0206 0.132 Uiso 1 1 calc R U . . .
C44 C 0.11072(11) 0.4816(5) 0.09739(11) 0.0918(8) Uani 1 1 d . . . . .
H44 H 0.1231 0.3441 0.0874 0.110 Uiso 1 1 calc R U . . .
C45 C 0.13519(9) 0.5738(4) 0.15247(9) 0.0659(6) Uani 1 1 d . . . . .
H45 H 0.1639 0.4969 0.1791 0.079 Uiso 1 1 calc R U . . .


_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 C6 1.390(2) . ?
C1 C2 1.390(2) . ?
C1 C7 1.535(2) . ?
C2 C3 1.383(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(2) . ?
C3 C33 1.526(2) . ?
C4 C5 1.402(2) . ?
C4 N4 1.4043(19) . ?
N4 H4A 0.8669 . ?
N4 H4B 0.8672 . ?
C5 C6 1.387(2) . ?
C5 C20 1.528(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.522(2) . ?
C7 C14 1.528(2) . ?
C7 H7 0.9800 . ?
C8 C13 1.379(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.376(2) . ?
C14 C19 1.378(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C27 1.529(2) . ?
C20 C21 1.530(2) . ?
C20 H20 0.9800 . ?
C21 C22 1.380(2) . ?
C21 C26 1.383(2) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.379(2) . ?
C27 C32 1.380(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.523(2) . ?
C33 C40 1.533(2) . ?
C33 H33 0.9800 . ?
C34 C35 1.379(2) . ?
C34 C39 1.379(2) . ?
C35 C36 1.388(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.380(3) . ?
C40 C41 1.387(2) . ?
C41 C42 1.407(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.346(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9300 . ?
C45 H45 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
C6 C1 C2 117.59(13) . . ?
C6 C1 C7 122.37(13) . . ?
C2 C1 C7 119.74(13) . . ?
C3 C2 C1 122.47(13) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 118.90(14) . . ?
C2 C3 C33 121.90(13) . . ?
C4 C3 C33 119.07(13) . . ?
C5 C4 N4 120.33(13) . . ?
C5 C4 C3 119.69(13) . . ?
N4 C4 C3 119.94(13) . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 110.3 . . ?
H4A N4 H4B 108.6 . . ?
C6 C5 C4 119.25(13) . . ?
C6 C5 C20 121.98(13) . . ?
C4 C5 C20 118.68(13) . . ?
C5 C6 C1 122.06(14) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C8 C7 C14 111.08(12) . . ?
C8 C7 C1 113.69(12) . . ?
C14 C7 C1 113.59(12) . . ?
C8 C7 H7 105.9 . . ?
C14 C7 H7 105.9 . . ?
C1 C7 H7 105.9 . . ?
C13 C8 C9 117.33(15) . . ?
C13 C8 C7 122.23(14) . . ?
C9 C8 C7 120.44(15) . . ?
C8 C9 C10 120.83(18) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.51(18) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.30(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.49(19) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 121.54(17) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C15 C14 C19 117.56(16) . . ?
C15 C14 C7 119.48(16) . . ?
C19 C14 C7 122.95(15) . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.16(19) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.63(18) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C5 C20 C27 114.29(12) . . ?
C5 C20 C21 112.61(12) . . ?
C27 C20 C21 111.08(12) . . ?
C5 C20 H20 106.1 . . ?
C27 C20 H20 106.1 . . ?
C21 C20 H20 106.1 . . ?
C22 C21 C26 117.71(16) . . ?
C22 C21 C20 122.91(14) . . ?
C26 C21 C20 119.27(15) . . ?
C21 C22 C23 120.92(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.33(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.44(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.46(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.11(18) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 C32 117.79(15) . . ?
C28 C27 C20 119.79(15) . . ?
C32 C27 C20 122.39(15) . . ?
C27 C28 C29 121.06(18) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.32(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.23(18) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.53(19) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 121.07(18) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C3 113.16(13) . . ?
C34 C33 C40 111.53(13) . . ?
C3 C33 C40 112.07(13) . . ?
C34 C33 H33 106.5 . . ?
C3 C33 H33 106.5 . . ?
C40 C33 H33 106.5 . . ?
C35 C34 C39 117.67(16) . . ?
C35 C34 C33 120.01(16) . . ?
C39 C34 C33 122.32(15) . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.67(19) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 121.46(18) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C45 C40 C41 117.77(19) . . ?
C45 C40 C33 123.00(16) . . ?
C41 C40 C33 119.23(18) . . ?
C40 C41 C42 119.9(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 121.4(2) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?

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
C6 C1 C2 C3 1.2(2) . . . . ?
C7 C1 C2 C3 -172.60(14) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C33 175.82(15) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C33 C3 C4 C5 -177.61(14) . . . . ?
C2 C3 C4 N4 -179.44(14) . . . . ?
C33 C3 C4 N4 4.6(2) . . . . ?
N4 C4 C5 C6 179.83(14) . . . . ?
C3 C4 C5 C6 2.1(2) . . . . ?
N4 C4 C5 C20 -3.7(2) . . . . ?
C3 C4 C5 C20 178.60(14) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C20 C5 C6 C1 -177.23(14) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C7 C1 C6 C5 172.85(14) . . . . ?
C6 C1 C7 C8 19.9(2) . . . . ?
C2 C1 C7 C8 -166.63(14) . . . . ?
C6 C1 C7 C14 148.18(15) . . . . ?
C2 C1 C7 C14 -38.31(19) . . . . ?
C14 C7 C8 C13 -61.59(19) . . . . ?
C1 C7 C8 C13 68.02(19) . . . . ?
C14 C7 C8 C9 117.24(16) . . . . ?
C1 C7 C8 C9 -113.16(16) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
C7 C8 C9 C10 -177.80(15) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C9 C8 C13 C12 -1.0(3) . . . . ?
C7 C8 C13 C12 177.84(16) . . . . ?
C8 C7 C14 C15 -100.94(18) . . . . ?
C1 C7 C14 C15 129.40(16) . . . . ?
C8 C7 C14 C19 77.7(2) . . . . ?
C1 C7 C14 C19 -51.9(2) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C7 C14 C15 C16 178.97(17) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C15 C14 C19 C18 1.0(3) . . . . ?
C7 C14 C19 C18 -177.65(17) . . . . ?
C17 C18 C19 C14 -1.4(3) . . . . ?
C6 C5 C20 C27 -23.2(2) . . . . ?
C4 C5 C20 C27 160.38(14) . . . . ?
C6 C5 C20 C21 104.79(17) . . . . ?
C4 C5 C20 C21 -71.63(18) . . . . ?
C5 C20 C21 C22 -24.8(2) . . . . ?
C27 C20 C21 C22 104.89(17) . . . . ?
C5 C20 C21 C26 159.04(15) . . . . ?
C27 C20 C21 C26 -71.31(19) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C20 C21 C22 C23 -175.72(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 1.5(3) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C20 C21 C26 C25 174.84(16) . . . . ?
C5 C20 C27 C28 -85.40(18) . . . . ?
C21 C20 C27 C28 145.85(15) . . . . ?
C5 C20 C27 C32 96.61(18) . . . . ?
C21 C20 C27 C32 -32.1(2) . . . . ?
C32 C27 C28 C29 -0.5(3) . . . . ?
C20 C27 C28 C29 -178.55(16) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C20 C27 C32 C31 178.19(16) . . . . ?
C30 C31 C32 C27 0.4(3) . . . . ?
C2 C3 C33 C34 19.1(2) . . . . ?
C4 C3 C33 C34 -165.14(15) . . . . ?
C2 C3 C33 C40 -108.12(17) . . . . ?
C4 C3 C33 C40 67.69(19) . . . . ?
C3 C33 C34 C35 89.35(19) . . . . ?
C40 C33 C34 C35 -143.19(16) . . . . ?
C3 C33 C34 C39 -89.96(19) . . . . ?
C40 C33 C34 C39 37.5(2) . . . . ?
C39 C34 C35 C36 0.8(3) . . . . ?
C33 C34 C35 C36 -178.54(18) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C34 0.3(3) . . . . ?
C35 C34 C39 C38 -0.9(3) . . . . ?
C33 C34 C39 C38 178.43(16) . . . . ?
C34 C33 C40 C45 -107.88(18) . . . . ?
C3 C33 C40 C45 20.2(2) . . . . ?
C34 C33 C40 C41 71.6(2) . . . . ?
C3 C33 C40 C41 -160.31(15) . . . . ?
C45 C40 C41 C42 -0.1(3) . . . . ?
C33 C40 C41 C42 -179.70(18) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C40 -0.1(3) . . . . ?
C41 C40 C45 C44 0.7(3) . . . . ?
C33 C40 C45 C44 -179.76(18) . . . . ?

_refine_diff_density_max         0.176
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1855773'
_audit_update_record             
;
2018-07-13 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H72 N2'
_chemical_formula_weight         1205.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6590(2)
_cell_length_b                   18.2142(4)
_cell_length_c                   20.0321(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.331(2)
_cell_angle_gamma                90
_cell_volume                     3495.46(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4857
_cell_measurement_theta_min      3.3240
_cell_measurement_theta_max      26.3310

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.12
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.96899
_exptl_absorpt_correction_T_max  0.96899
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_reflns_number            13666
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         26.638
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6730
_reflns_number_gt                4763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'


_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)+(0.0468P)²+0.5194P] 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     SHELXL
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6730
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.33865(15) 0.24322(8) 0.60261(7) 0.0484(4) Uani 1 1 d . . . . .
C2 C 0.30265(15) 0.23016(8) 0.53444(7) 0.0507(4) Uani 1 1 d . . . . .
H2 H 0.3208 0.2663 0.5039 0.061 Uiso 1 1 calc R U . . .
C3 C 0.24036(15) 0.16500(8) 0.50986(7) 0.0457(3) Uani 1 1 d . . . . .
C4 C 0.20827(14) 0.11267(7) 0.55625(7) 0.0435(3) Uani 1 1 d . . . . .
N4 N 0.15300(13) 0.04262(6) 0.53572(6) 0.0482(3) Uani 1 1 d . . . . .
C4A C 0.02815(15) 0.03627(8) 0.51033(7) 0.0469(3) Uani 1 1 d . . . . .
H4A H -0.0289 0.0775 0.5046 0.056 Uiso 1 1 calc R U . . .
C5 C 0.23971(14) 0.12497(8) 0.62580(7) 0.0440(3) Uani 1 1 d . . . . .
C6 C 0.30495(15) 0.18994(8) 0.64747(7) 0.0477(4) Uani 1 1 d . . . . .
H6 H 0.3269 0.1982 0.6934 0.057 Uiso 1 1 calc R U . . .
C7 C 0.41351(16) 0.31354(8) 0.62815(7) 0.0521(4) Uani 1 1 d . . . . .
H7 H 0.4197 0.3120 0.6773 0.062 Uiso 1 1 calc R U . . .
C8 C 0.32627(16) 0.38096(9) 0.60588(8) 0.0562(4) Uani 1 1 d . . . . .
C9 C 0.3448(2) 0.42011(10) 0.54913(9) 0.0754(5) Uani 1 1 d . . . . .
H9 H 0.4151 0.4062 0.5240 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2615(3) 0.47992(12) 0.52829(13) 0.1039(8) Uani 1 1 d . . . . .
H10 H 0.2757 0.5049 0.4892 0.125 Uiso 1 1 calc R U . . .
C11 C 0.1605(3) 0.50217(15) 0.5640(2) 0.1178(10) Uani 1 1 d . . . . .
H11 H 0.1045 0.5421 0.5497 0.141 Uiso 1 1 calc R U . . .
C12 C 0.1406(2) 0.46546(16) 0.6217(2) 0.1158(10) Uani 1 1 d . . . . .
H12 H 0.0721 0.4812 0.6471 0.139 Uiso 1 1 calc R U . . .
C13 C 0.2230(2) 0.40446(12) 0.64275(12) 0.0880(6) Uani 1 1 d . . . . .
H13 H 0.2081 0.3796 0.6817 0.106 Uiso 1 1 calc R U . . .
C14 C 0.56318(17) 0.32017(8) 0.61190(8) 0.0555(4) Uani 1 1 d . . . . .
C15 C 0.6529(2) 0.36746(11) 0.65000(11) 0.0806(6) Uani 1 1 d . . . . .
H15 H 0.6217 0.3927 0.6856 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7887(2) 0.37804(14) 0.63629(14) 0.1016(8) Uani 1 1 d . . . . .
H16 H 0.8469 0.4104 0.6625 0.122 Uiso 1 1 calc R U . . .
C17 C 0.8372(2) 0.34162(14) 0.58498(14) 0.0974(7) Uani 1 1 d . . . . .
H17 H 0.9282 0.3490 0.5758 0.117 Uiso 1 1 calc R U . . .
C18 C 0.7515(2) 0.29439(14) 0.54721(12) 0.0946(7) Uani 1 1 d . . . . .
H18 H 0.7842 0.2691 0.5121 0.114 Uiso 1 1 calc R U . . .
C19 C 0.61535(19) 0.28346(11) 0.56055(10) 0.0766(5) Uani 1 1 d . . . . .
H19 H 0.5583 0.2507 0.5342 0.092 Uiso 1 1 calc R U . . .
C20 C 0.21852(16) 0.15155(8) 0.43414(7) 0.0492(4) Uani 1 1 d . . . . .
H20 H 0.1840 0.1011 0.4281 0.059 Uiso 1 1 calc R U . . .
C21 C 0.36138(17) 0.15233(9) 0.40882(7) 0.0542(4) Uani 1 1 d . . . . .
C22 C 0.4537(2) 0.09599(11) 0.42846(10) 0.0779(5) Uani 1 1 d . . . . .
H22 H 0.4254 0.0578 0.4544 0.094 Uiso 1 1 calc R U . . .
C23 C 0.5867(2) 0.09507(14) 0.41042(12) 0.0990(7) Uani 1 1 d . . . . .
H23 H 0.6472 0.0568 0.4246 0.119 Uiso 1 1 calc R U . . .
C24 C 0.6295(3) 0.15000(16) 0.37195(15) 0.1111(8) Uani 1 1 d . . . . .
H24 H 0.7192 0.1495 0.3597 0.133 Uiso 1 1 calc R U . . .
C25 C 0.5402(3) 0.20585(15) 0.35139(14) 0.1093(8) Uani 1 1 d . . . . .
H25 H 0.5692 0.2433 0.3248 0.131 Uiso 1 1 calc R U . . .
C26 C 0.4062(2) 0.20735(11) 0.36977(10) 0.0783(5) Uani 1 1 d . . . . .
H26 H 0.3464 0.2459 0.3555 0.094 Uiso 1 1 calc R U . . .
C27 C 0.10793(16) 0.20007(9) 0.39518(7) 0.0523(4) Uani 1 1 d . . . . .
C28 C 0.0756(2) 0.19060(10) 0.32618(8) 0.0722(5) Uani 1 1 d . . . . .
H28 H 0.1248 0.1560 0.3044 0.087 Uiso 1 1 calc R U . . .
C29 C -0.0278(2) 0.23122(13) 0.28905(10) 0.0875(6) Uani 1 1 d . . . . .
H29 H -0.0475 0.2235 0.2429 0.105 Uiso 1 1 calc R U . . .
C30 C -0.1011(2) 0.28255(14) 0.31963(12) 0.0882(6) Uani 1 1 d . . . . .
H30 H -0.1698 0.3104 0.2945 0.106 Uiso 1 1 calc R U . . .
C31 C -0.0725(2) 0.29249(12) 0.38691(12) 0.0869(6) Uani 1 1 d . . . . .
H31 H -0.1225 0.3271 0.4082 0.104 Uiso 1 1 calc R U . . .
C32 C 0.03126(18) 0.25137(10) 0.42473(9) 0.0687(5) Uani 1 1 d . . . . .
H32 H 0.0488 0.2589 0.4710 0.082 Uiso 1 1 calc R U . . .
C33 C 0.19023(15) 0.06837(8) 0.67371(7) 0.0483(4) Uani 1 1 d . . . . .
H33 H 0.2099 0.0201 0.6554 0.058 Uiso 1 1 calc R U . . .
C34 C 0.03211(16) 0.07244(8) 0.67276(7) 0.0514(4) Uani 1 1 d . . . . .
C35 C -0.0405(2) 0.01062(11) 0.68842(10) 0.0779(5) Uani 1 1 d . . . . .
H35 H 0.0078 -0.0325 0.7004 0.093 Uiso 1 1 calc R U . . .
C36 C -0.1842(2) 0.01224(14) 0.68644(13) 0.0969(7) Uani 1 1 d . . . . .
H36 H -0.2316 -0.0298 0.6972 0.116 Uiso 1 1 calc R U . . .
C37 C -0.2567(2) 0.07476(16) 0.66895(12) 0.0942(7) Uani 1 1 d . . . . .
H37 H -0.3534 0.0755 0.6673 0.113 Uiso 1 1 calc R U . . .
C38 C -0.1872(2) 0.13601(14) 0.65393(11) 0.0883(6) Uani 1 1 d . . . . .
H38 H -0.2362 0.1791 0.6425 0.106 Uiso 1 1 calc R U . . .
C39 C -0.04353(18) 0.13477(10) 0.65545(9) 0.0672(5) Uani 1 1 d . . . . .
H39 H 0.0026 0.1771 0.6445 0.081 Uiso 1 1 calc R U . . .
C40 C 0.27173(16) 0.07177(8) 0.74389(7) 0.0502(4) Uani 1 1 d . . . . .
C41 C 0.40946(18) 0.04869(10) 0.75275(9) 0.0673(5) Uani 1 1 d . . . . .
H41 H 0.4483 0.0294 0.7164 0.081 Uiso 1 1 calc R U . . .
C42 C 0.4902(2) 0.05388(12) 0.81481(10) 0.0813(6) Uani 1 1 d . . . . .
H42 H 0.5831 0.0392 0.8197 0.098 Uiso 1 1 calc R U . . .
C43 C 0.4331(2) 0.08058(11) 0.86893(10) 0.0853(6) Uani 1 1 d . . . . .
H43 H 0.4872 0.0844 0.9107 0.102 Uiso 1 1 calc R U . . .
C44 C 0.2963(2) 0.10159(11) 0.86136(9) 0.0796(6) Uani 1 1 d . . . . .
H44 H 0.2568 0.1185 0.8984 0.096 Uiso 1 1 calc R U . . .
C45 C 0.21613(19) 0.09796(9) 0.79956(8) 0.0629(4) Uani 1 1 d . . . . .
H45 H 0.1236 0.1133 0.7952 0.075 Uiso 1 1 calc R U . . .


_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 C2 1.3861(19) . ?
C1 C6 1.3893(19) . ?
C1 C7 1.5266(19) . ?
C2 C3 1.3919(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.3935(19) . ?
C3 C20 1.5244(19) . ?
C4 C5 1.4055(19) . ?
C4 N4 1.4234(17) . ?
N4 C4A 1.2530(18) . ?
C4A C4A 1.468(3) 3_556 ?
C4A H4A 0.9300 . ?
C5 C6 1.3842(19) . ?
C5 C33 1.5263(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(2) . ?
C7 C14 1.527(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.373(2) . ?
C8 C13 1.383(2) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.375(2) . ?
C14 C15 1.381(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C27 1.523(2) . ?
C20 C21 1.530(2) . ?
C20 H20 0.9800 . ?
C21 C26 1.375(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.373(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.353(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C40 1.522(2) . ?
C33 C34 1.527(2) . ?
C33 H33 0.9800 . ?
C34 C39 1.370(2) . ?
C34 C35 1.384(2) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.359(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.356(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.383(2) . ?
C40 C41 1.385(2) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(2) . ?
C44 H44 0.9300 . ?
C45 H45 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
C2 C1 C6 117.87(13) . . ?
C2 C1 C7 121.52(13) . . ?
C6 C1 C7 120.61(12) . . ?
C1 C2 C3 122.53(13) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 118.05(12) . . ?
C2 C3 C20 119.19(12) . . ?
C4 C3 C20 122.64(12) . . ?
C3 C4 C5 120.91(12) . . ?
C3 C4 N4 121.84(12) . . ?
C5 C4 N4 117.07(12) . . ?
C4A N4 C4 120.40(12) . . ?
N4 C4A C4A 120.01(17) . 3_556 ?
N4 C4A H4A 120.0 . . ?
C4A C4A H4A 120.0 3_556 . ?
C6 C5 C4 118.64(13) . . ?
C6 C5 C33 123.15(12) . . ?
C4 C5 C33 118.05(12) . . ?
C5 C6 C1 121.94(13) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C8 C7 C1 110.95(12) . . ?
C8 C7 C14 112.16(12) . . ?
C1 C7 C14 114.57(13) . . ?
C8 C7 H7 106.2 . . ?
C1 C7 H7 106.2 . . ?
C14 C7 H7 106.2 . . ?
C9 C8 C13 117.45(18) . . ?
C9 C8 C7 122.36(16) . . ?
C13 C8 C7 120.19(17) . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.4(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C19 C14 C15 116.90(17) . . ?
C19 C14 C7 124.64(14) . . ?
C15 C14 C7 118.44(16) . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 121.36(18) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C27 C20 C3 114.56(12) . . ?
C27 C20 C21 115.35(12) . . ?
C3 C20 C21 108.19(12) . . ?
C27 C20 H20 106.0 . . ?
C3 C20 H20 106.0 . . ?
C21 C20 H20 106.0 . . ?
C26 C21 C22 117.67(17) . . ?
C26 C21 C20 123.92(15) . . ?
C22 C21 C20 118.35(15) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.5(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 116.66(16) . . ?
C32 C27 C20 123.78(14) . . ?
C28 C27 C20 119.47(15) . . ?
C29 C28 C27 121.66(19) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 120.40(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 121.40(18) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C40 C33 C5 112.75(12) . . ?
C40 C33 C34 114.09(12) . . ?
C5 C33 C34 110.63(12) . . ?
C40 C33 H33 106.2 . . ?
C5 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C39 C34 C35 117.52(16) . . ?
C39 C34 C33 122.92(14) . . ?
C35 C34 C33 119.54(15) . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 119.55(19) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 121.31(18) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C45 C40 C41 117.84(15) . . ?
C45 C40 C33 123.40(14) . . ?
C41 C40 C33 118.76(14) . . ?
C42 C41 C40 121.08(17) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.94(18) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 119.60(18) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.81(18) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.70(17) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?

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
C6 C1 C2 C3 -2.9(2) . . . . ?
C7 C1 C2 C3 176.88(14) . . . . ?
C1 C2 C3 C4 2.7(2) . . . . ?
C1 C2 C3 C20 -173.39(14) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C20 C3 C4 C5 175.13(13) . . . . ?
C2 C3 C4 N4 -175.78(13) . . . . ?
C20 C3 C4 N4 0.2(2) . . . . ?
C3 C4 N4 C4A -74.97(18) . . . . ?
C5 C4 N4 C4A 109.93(16) . . . . ?
C4 N4 C4A C4A -179.64(15) . . . 3_556 ?
C3 C4 C5 C6 -0.8(2) . . . . ?
N4 C4 C5 C6 174.38(12) . . . . ?
C3 C4 C5 C33 174.74(13) . . . . ?
N4 C4 C5 C33 -10.11(19) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C33 C5 C6 C1 -174.62(14) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C7 C1 C6 C5 -178.64(14) . . . . ?
C2 C1 C7 C8 60.10(19) . . . . ?
C6 C1 C7 C8 -120.17(15) . . . . ?
C2 C1 C7 C14 -68.15(19) . . . . ?
C6 C1 C7 C14 111.59(16) . . . . ?
C1 C7 C8 C9 -95.32(17) . . . . ?
C14 C7 C8 C9 34.22(19) . . . . ?
C1 C7 C8 C13 84.00(18) . . . . ?
C14 C7 C8 C13 -146.46(15) . . . . ?
C13 C8 C9 C10 -1.5(3) . . . . ?
C7 C8 C9 C10 177.82(16) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C9 C8 C13 C12 0.7(3) . . . . ?
C7 C8 C13 C12 -178.69(17) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C8 C7 C14 C19 -105.24(18) . . . . ?
C1 C7 C14 C19 22.4(2) . . . . ?
C8 C7 C14 C15 73.16(18) . . . . ?
C1 C7 C14 C15 -159.20(15) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C7 C14 C15 C16 -177.63(18) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C15 C14 C19 C18 -0.9(3) . . . . ?
C7 C14 C19 C18 177.56(18) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C2 C3 C20 C27 -69.89(17) . . . . ?
C4 C3 C20 C27 114.16(15) . . . . ?
C2 C3 C20 C21 60.33(18) . . . . ?
C4 C3 C20 C21 -115.62(15) . . . . ?
C27 C20 C21 C26 20.4(2) . . . . ?
C3 C20 C21 C26 -109.35(17) . . . . ?
C27 C20 C21 C22 -162.30(15) . . . . ?
C3 C20 C21 C22 67.92(18) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C20 C21 C22 C23 -176.67(18) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C20 C21 C26 C25 176.93(18) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C3 C20 C27 C32 -0.9(2) . . . . ?
C21 C20 C27 C32 -127.54(16) . . . . ?
C3 C20 C27 C28 -177.55(14) . . . . ?
C21 C20 C27 C28 55.84(19) . . . . ?
C32 C27 C28 C29 0.5(3) . . . . ?
C20 C27 C28 C29 177.37(17) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C28 C27 C32 C31 -0.9(3) . . . . ?
C20 C27 C32 C31 -177.58(16) . . . . ?
C30 C31 C32 C27 0.4(3) . . . . ?
C6 C5 C33 C40 -25.50(19) . . . . ?
C4 C5 C33 C40 159.21(12) . . . . ?
C6 C5 C33 C34 103.61(15) . . . . ?
C4 C5 C33 C34 -71.68(16) . . . . ?
C40 C33 C34 C39 103.15(17) . . . . ?
C5 C33 C34 C39 -25.2(2) . . . . ?
C40 C33 C34 C35 -78.37(18) . . . . ?
C5 C33 C34 C35 153.24(15) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
C33 C34 C35 C36 -178.49(18) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
C33 C34 C39 C38 178.76(16) . . . . ?
C37 C38 C39 C34 -0.7(3) . . . . ?
C5 C33 C40 C45 108.64(16) . . . . ?
C34 C33 C40 C45 -18.7(2) . . . . ?
C5 C33 C40 C41 -70.25(18) . . . . ?
C34 C33 C40 C41 162.45(14) . . . . ?
C45 C40 C41 C42 -2.0(3) . . . . ?
C33 C40 C41 C42 176.90(16) . . . . ?
C40 C41 C42 C43 1.5(3) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C42 C43 C44 C45 -1.7(3) . . . . ?
C43 C44 C45 C40 1.1(3) . . . . ?
C41 C40 C45 C44 0.8(2) . . . . ?
C33 C40 C45 C44 -178.15(16) . . . . ?

_refine_diff_density_max         0.131
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.024

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1865768'
_audit_update_record             
;
2018-09-04 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C101 H90 N2 O Pt Si2'
_chemical_formula_sum            'C101 H90 N2 O Pt Si2'
_chemical_formula_weight         1599.01

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0517(3)
_cell_length_b                   26.5860(5)
_cell_length_c                   19.6409(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.6396(17)
_cell_angle_gamma                90
_cell_volume                     7851.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    12169
_cell_measurement_theta_min      3.3290
_cell_measurement_theta_max      28.2830

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.870
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            35394
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16924
_reflns_number_gt                13814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'



_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)+(0.0226P)²+3.9714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16924
_refine_ls_number_parameters     968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_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
Pt1 Pt 0.33180(2) 0.58197(2) 0.67727(2) 0.01221(3) Uani 1 1 d . . . . .
O1A O 0.29145(12) 0.45959(7) 0.62047(11) 0.0212(5) Uani 1 1 d . . . . .
Si1A Si 0.19422(5) 0.48655(3) 0.62579(4) 0.01727(17) Uani 1 1 d . . . . .
C11A C 0.1335(2) 0.48104(12) 0.54115(16) 0.0284(8) Uani 1 1 d . . . . .
H11A H 0.1673 0.4982 0.5065 0.043 Uiso 1 1 calc R U . . .
H11B H 0.0747 0.4966 0.5434 0.043 Uiso 1 1 calc R U . . .
H11C H 0.1266 0.4454 0.5291 0.043 Uiso 1 1 calc R U . . .
C12A C 0.13430(18) 0.45055(12) 0.69044(16) 0.0232(7) Uani 1 1 d . . . . .
H12A H 0.1433 0.4144 0.6834 0.035 Uiso 1 1 calc R U . . .
H12B H 0.0706 0.4583 0.6859 0.035 Uiso 1 1 calc R U . . .
H12C H 0.1574 0.4599 0.7362 0.035 Uiso 1 1 calc R U . . .
C13A C 0.20321(17) 0.55409(11) 0.64626(15) 0.0184(6) Uani 1 1 d . . . . .
H13A H 0.1833 0.5733 0.6094 0.022 Uiso 1 1 d R U . . .
C14A C 0.20118(17) 0.57642(11) 0.71246(16) 0.0207(7) Uani 1 1 d . . . . .
H14A H 0.1726 0.6090 0.7187 0.025 Uiso 1 1 d R U . . .
H14B H 0.1994 0.5556 0.7516 0.025 Uiso 1 1 d R U . . .
Si2A Si 0.39028(5) 0.47848(3) 0.59838(4) 0.01661(17) Uani 1 1 d . . . . .
C21A C 0.4091(2) 0.45074(12) 0.51385(15) 0.0253(7) Uani 1 1 d . . . . .
H21A H 0.3956 0.4147 0.5147 0.038 Uiso 1 1 calc R U . . .
H21B H 0.4714 0.4556 0.5028 0.038 Uiso 1 1 calc R U . . .
H21C H 0.3703 0.4673 0.4792 0.038 Uiso 1 1 calc R U . . .
C22A C 0.47409(19) 0.45401(12) 0.66244(16) 0.0260(7) Uani 1 1 d . . . . .
H22A H 0.4687 0.4721 0.7056 0.039 Uiso 1 1 calc R U . . .
H22B H 0.5339 0.4590 0.6459 0.039 Uiso 1 1 calc R U . . .
H22C H 0.4639 0.4180 0.6697 0.039 Uiso 1 1 calc R U . . .
C23A C 0.39376(17) 0.54770(11) 0.59328(14) 0.0162(6) Uani 1 1 d . . . . .
H23A H 0.3667 0.5636 0.5516 0.019 Uiso 1 1 d R U . . .
C24A C 0.45634(17) 0.57744(11) 0.63113(14) 0.0164(6) Uani 1 1 d . . . . .
H24B H 0.4754 0.6091 0.6147 0.020 Uiso 1 1 d R U . . .
H24A H 0.5019 0.5604 0.6619 0.020 Uiso 1 1 d R U . . .
N1 N 0.44867(13) 0.62658(8) 0.79724(11) 0.0101(5) Uani 1 1 d . . . . .
C2 C 0.37802(16) 0.63027(10) 0.75086(14) 0.0111(6) Uani 1 1 d . . . . .
N3 N 0.34074(13) 0.67541(8) 0.76700(11) 0.0111(5) Uani 1 1 d . . . . .
C4 C 0.38584(16) 0.69801(11) 0.82194(13) 0.0138(6) Uani 1 1 d . . . . .
H4 H 0.3719 0.7294 0.8420 0.017 Uiso 1 1 calc R U . . .
C5 C 0.45243(17) 0.66745(10) 0.84124(14) 0.0134(6) Uani 1 1 d . . . . .
H5 H 0.4945 0.6726 0.8781 0.016 Uiso 1 1 calc R U . . .
C6 C 0.51344(16) 0.58634(10) 0.80153(13) 0.0117(5) Uani 1 1 d . . . . .
C7 C 0.60013(17) 0.59558(10) 0.78103(13) 0.0122(6) Uani 1 1 d . . . . .
C8 C 0.66184(17) 0.55730(11) 0.78998(14) 0.0144(6) Uani 1 1 d . . . . .
H8 H 0.7208 0.5630 0.7764 0.017 Uiso 1 1 calc R U . . .
C9 C 0.64197(17) 0.51117(11) 0.81770(14) 0.0150(6) Uani 1 1 d . . . . .
C10 C 0.55490(16) 0.50292(11) 0.83697(13) 0.0130(6) Uani 1 1 d . . . . .
H10 H 0.5396 0.4713 0.8558 0.016 Uiso 1 1 calc R U . . .
C11 C 0.49037(16) 0.54003(10) 0.82917(13) 0.0115(6) Uani 1 1 d . . . . .
C12 C 0.62849(17) 0.64571(11) 0.75083(14) 0.0154(6) Uani 1 1 d . . . . .
H12 H 0.5778 0.6582 0.7207 0.018 Uiso 1 1 calc R U . . .
C13 C 0.64744(17) 0.68532(11) 0.80502(16) 0.0192(7) Uani 1 1 d . . . . .
C14 C 0.6378(2) 0.73579(12) 0.78838(19) 0.0328(9) Uani 1 1 d . . . . .
H14 H 0.6193 0.7451 0.7432 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6550(2) 0.77272(14) 0.8370(2) 0.0499(12) Uani 1 1 d . . . . .
H15 H 0.6478 0.8071 0.8249 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6823(2) 0.76021(16) 0.9025(2) 0.0504(12) Uani 1 1 d . . . . .
H16 H 0.6934 0.7857 0.9357 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6934(2) 0.71030(15) 0.91962(19) 0.0389(10) Uani 1 1 d . . . . .
H17 H 0.7131 0.7013 0.9646 0.047 Uiso 1 1 calc R U . . .
C18 C 0.67596(18) 0.67303(13) 0.87118(16) 0.0250(7) Uani 1 1 d . . . . .
H18 H 0.6836 0.6387 0.8835 0.030 Uiso 1 1 calc R U . . .
C19 C 0.70780(17) 0.63792(11) 0.70598(14) 0.0164(6) Uani 1 1 d . . . . .
C20 C 0.69556(19) 0.61567(12) 0.64253(15) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.6370 0.6089 0.6247 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7680(2) 0.60310(13) 0.60474(16) 0.0264(7) Uani 1 1 d . . . . .
H21 H 0.7587 0.5873 0.5616 0.032 Uiso 1 1 calc R U . . .
C22 C 0.79404(18) 0.64826(11) 0.73005(15) 0.0197(6) Uani 1 1 d . . . . .
H22 H 0.8038 0.6641 0.7731 0.024 Uiso 1 1 calc R U . . .
C23 C 0.86613(19) 0.63575(12) 0.69196(16) 0.0223(7) Uani 1 1 d . . . . .
H23 H 0.9248 0.6427 0.7093 0.027 Uiso 1 1 calc R U . . .
C24 C 0.8533(2) 0.61332(12) 0.62923(16) 0.0262(7) Uani 1 1 d . . . . .
H24 H 0.9027 0.6050 0.6031 0.031 Uiso 1 1 calc R U . . .
C25 C 0.71459(17) 0.47153(10) 0.82775(15) 0.0163(6) Uani 1 1 d . . . . .
H25 H 0.6843 0.4382 0.8316 0.020 Uiso 1 1 calc R U . . .
C26 C 0.77214(18) 0.46879(11) 0.76605(15) 0.0185(6) Uani 1 1 d . . . . .
C27 C 0.7500(2) 0.43823(15) 0.71177(19) 0.0393(9) Uani 1 1 d . . . . .
H27 H 0.6981 0.4179 0.7127 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8025(3) 0.43650(18) 0.6551(2) 0.0546(12) Uani 1 1 d . . . . .
H28 H 0.7873 0.4142 0.6187 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8757(2) 0.46661(15) 0.65155(18) 0.0390(9) Uani 1 1 d . . . . .
H29 H 0.9104 0.4659 0.6124 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8984(2) 0.49773(13) 0.70487(17) 0.0279(8) Uani 1 1 d . . . . .
H30 H 0.9490 0.5189 0.7028 0.033 Uiso 1 1 calc R U . . .
C31 C 0.84783(18) 0.49849(12) 0.76179(16) 0.0229(7) Uani 1 1 d . . . . .
H31 H 0.8651 0.5198 0.7989 0.028 Uiso 1 1 calc R U . . .
C32 C 0.77237(17) 0.47911(11) 0.89338(16) 0.0198(7) Uani 1 1 d . . . . .
C33 C 0.75931(18) 0.51691(12) 0.93928(16) 0.0228(7) Uani 1 1 d . . . . .
H33 H 0.7113 0.5396 0.9313 0.027 Uiso 1 1 calc R U . . .
C34 C 0.81523(19) 0.52270(13) 0.99755(17) 0.0278(8) Uani 1 1 d . . . . .
H34 H 0.8051 0.5491 1.0289 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8847(2) 0.49005(14) 1.00921(17) 0.0307(8) Uani 1 1 d . . . . .
H35 H 0.9235 0.4941 1.0484 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8984(2) 0.45135(14) 0.96419(17) 0.0313(8) Uani 1 1 d . . . . .
H36 H 0.9460 0.4284 0.9727 0.038 Uiso 1 1 calc R U . . .
C37 C 0.84300(19) 0.44593(13) 0.90669(17) 0.0274(8) Uani 1 1 d . . . . .
H37 H 0.8530 0.4193 0.8757 0.033 Uiso 1 1 calc R U . . .
C38 C 0.39526(16) 0.53261(10) 0.85177(14) 0.0122(6) Uani 1 1 d . . . . .
H38 H 0.3553 0.5451 0.8134 0.015 Uiso 1 1 calc R U . . .
C39 C 0.36908(16) 0.47816(11) 0.86327(14) 0.0135(6) Uani 1 1 d . . . . .
C40 C 0.38089(18) 0.45523(11) 0.92598(15) 0.0203(7) Uani 1 1 d . . . . .
H40 H 0.4092 0.4731 0.9628 0.024 Uiso 1 1 calc R U . . .
C41 C 0.3519(2) 0.40630(11) 0.93607(16) 0.0240(7) Uani 1 1 d . . . . .
H41 H 0.3609 0.3909 0.9795 0.029 Uiso 1 1 calc R U . . .
C42 C 0.31033(18) 0.38026(11) 0.88354(17) 0.0230(7) Uani 1 1 d . . . . .
H42 H 0.2892 0.3471 0.8907 0.028 Uiso 1 1 calc R U . . .
C43 C 0.29931(19) 0.40227(12) 0.82026(17) 0.0263(7) Uani 1 1 d . . . . .
H43 H 0.2715 0.3841 0.7835 0.032 Uiso 1 1 calc R U . . .
C44 C 0.32882(18) 0.45098(11) 0.81016(16) 0.0210(7) Uani 1 1 d . . . . .
H44 H 0.3213 0.4659 0.7663 0.025 Uiso 1 1 calc R U . . .
C45 C 0.37695(17) 0.56556(10) 0.91247(14) 0.0142(6) Uani 1 1 d . . . . .
C46 C 0.29028(18) 0.58227(11) 0.92035(15) 0.0188(6) Uani 1 1 d . . . . .
H46 H 0.2444 0.5726 0.8882 0.023 Uiso 1 1 calc R U . . .
C47 C 0.2705(2) 0.61278(12) 0.97441(16) 0.0249(7) Uani 1 1 d . . . . .
H47 H 0.2111 0.6239 0.9791 0.030 Uiso 1 1 calc R U . . .
C48 C 0.3364(2) 0.62735(12) 1.02182(16) 0.0258(7) Uani 1 1 d . . . . .
H48 H 0.3227 0.6488 1.0586 0.031 Uiso 1 1 calc R U . . .
C49 C 0.4218(2) 0.61038(12) 1.01499(15) 0.0245(7) Uani 1 1 d . . . . .
H49 H 0.4673 0.6197 1.0477 0.029 Uiso 1 1 calc R U . . .
C50 C 0.44214(19) 0.57982(12) 0.96075(14) 0.0193(6) Uani 1 1 d . . . . .
H50 H 0.5015 0.5685 0.9566 0.023 Uiso 1 1 calc R U . . .
C51 C 0.26950(16) 0.69885(10) 0.72637(14) 0.0122(6) Uani 1 1 d . . . . .
C52 C 0.28751(16) 0.71796(10) 0.66284(14) 0.0130(6) Uani 1 1 d . . . . .
C53 C 0.21759(17) 0.73835(10) 0.62326(14) 0.0148(6) Uani 1 1 d . . . . .
H53 H 0.2292 0.7522 0.5800 0.018 Uiso 1 1 calc R U . . .
C54 C 0.13089(16) 0.73905(10) 0.64518(14) 0.0126(6) Uani 1 1 d . . . . .
C55 C 0.11687(17) 0.72250(10) 0.71050(14) 0.0138(6) Uani 1 1 d . . . . .
H55 H 0.0584 0.7238 0.7267 0.017 Uiso 1 1 calc R U . . .
C56 C 0.18550(16) 0.70393(10) 0.75346(14) 0.0116(6) Uani 1 1 d . . . . .
C57 C 0.38238(17) 0.72219(11) 0.63784(14) 0.0157(6) Uani 1 1 d . . . . .
H57 H 0.4222 0.7035 0.6712 0.019 Uiso 1 1 calc R U . . .
C58 C 0.40946(18) 0.77771(12) 0.64205(16) 0.0204(7) Uani 1 1 d . . . . .
C59 C 0.4424(2) 0.79748(13) 0.70318(18) 0.0322(8) Uani 1 1 d . . . . .
H59 H 0.4496 0.7761 0.7418 0.039 Uiso 1 1 calc R U . . .
C60 C 0.4653(2) 0.84809(15) 0.7093(2) 0.0448(10) Uani 1 1 d . . . . .
H60 H 0.4880 0.8610 0.7517 0.054 Uiso 1 1 calc R U . . .
C61 C 0.4550(2) 0.87911(14) 0.6539(2) 0.0450(11) Uani 1 1 d . . . . .
H61 H 0.4701 0.9137 0.6580 0.054 Uiso 1 1 calc R U . . .
C62 C 0.4229(2) 0.86027(13) 0.5923(2) 0.0353(9) Uani 1 1 d . . . . .
H62 H 0.4162 0.8818 0.5538 0.042 Uiso 1 1 calc R U . . .
C63 C 0.40006(18) 0.80967(12) 0.58637(18) 0.0263(7) Uani 1 1 d . . . . .
H63 H 0.3778 0.7969 0.5437 0.032 Uiso 1 1 calc R U . . .
C64 C 0.39642(18) 0.69982(11) 0.56829(15) 0.0182(6) Uani 1 1 d . . . . .
C65 C 0.3342(2) 0.67105(12) 0.53266(16) 0.0245(7) Uani 1 1 d . . . . .
H65 H 0.2784 0.6647 0.5516 0.029 Uiso 1 1 calc R U . . .
C66 C 0.3521(2) 0.65114(13) 0.46935(18) 0.0355(8) Uani 1 1 d . . . . .
H66 H 0.3080 0.6319 0.4450 0.043 Uiso 1 1 calc R U . . .
C67 C 0.4332(2) 0.65908(14) 0.44158(18) 0.0389(9) Uani 1 1 d . . . . .
H67 H 0.4447 0.6460 0.3979 0.047 Uiso 1 1 calc R U . . .
C68 C 0.4971(2) 0.68600(13) 0.47741(18) 0.0364(9) Uani 1 1 d . . . . .
H68 H 0.5540 0.6907 0.4593 0.044 Uiso 1 1 calc R U . . .
C69 C 0.4790(2) 0.70634(12) 0.53979(17) 0.0279(8) Uani 1 1 d . . . . .
H69 H 0.5237 0.7252 0.5640 0.033 Uiso 1 1 calc R U . . .
C70 C 0.05581(16) 0.75622(11) 0.59611(14) 0.0145(6) Uani 1 1 d . . . . .
H70 H 0.0795 0.7854 0.5704 0.017 Uiso 1 1 calc R U . . .
C71 C -0.02350(17) 0.77601(11) 0.63346(14) 0.0145(6) Uani 1 1 d . . . . .
C72 C -0.01335(18) 0.81958(11) 0.67197(15) 0.0197(6) Uani 1 1 d . . . . .
H72 H 0.0419 0.8369 0.6728 0.024 Uiso 1 1 calc R U . . .
C73 C -0.08200(19) 0.83835(12) 0.70916(16) 0.0254(7) Uani 1 1 d . . . . .
H73 H -0.0736 0.8680 0.7356 0.030 Uiso 1 1 calc R U . . .
C74 C -0.1630(2) 0.81343(13) 0.70751(17) 0.0300(8) Uani 1 1 d . . . . .
H74 H -0.2104 0.8259 0.7329 0.036 Uiso 1 1 calc R U . . .
C75 C -0.1744(2) 0.77069(13) 0.66910(17) 0.0295(8) Uani 1 1 d . . . . .
H75 H -0.2301 0.7538 0.6676 0.035 Uiso 1 1 calc R U . . .
C76 C -0.10483(18) 0.75174(12) 0.63225(15) 0.0212(7) Uani 1 1 d . . . . .
H76 H -0.1134 0.7219 0.6061 0.025 Uiso 1 1 calc R U . . .
C77 C 0.03315(17) 0.71551(11) 0.54329(14) 0.0154(6) Uani 1 1 d . . . . .
C78 C -0.01629(18) 0.72793(12) 0.48429(15) 0.0217(7) Uani 1 1 d . . . . .
H78 H -0.0377 0.7613 0.4781 0.026 Uiso 1 1 calc R U . . .
C79 C -0.0348(2) 0.69221(13) 0.43432(16) 0.0260(7) Uani 1 1 d . . . . .
H79 H -0.0692 0.7013 0.3944 0.031 Uiso 1 1 calc R U . . .
C80 C -0.00409(19) 0.64382(12) 0.44182(16) 0.0243(7) Uani 1 1 d . . . . .
H80 H -0.0160 0.6196 0.4070 0.029 Uiso 1 1 calc R U . . .
C81 C 0.04411(19) 0.63083(12) 0.50034(16) 0.0235(7) Uani 1 1 d . . . . .
H81 H 0.0651 0.5973 0.5062 0.028 Uiso 1 1 calc R U . . .
C82 C 0.06226(18) 0.66633(11) 0.55079(15) 0.0206(7) Uani 1 1 d . . . . .
H82 H 0.0952 0.6568 0.5911 0.025 Uiso 1 1 calc R U . . .
C83 C 0.17225(17) 0.69687(10) 0.82888(14) 0.0133(6) Uani 1 1 d . . . . .
H83 H 0.2164 0.6711 0.8456 0.016 Uiso 1 1 calc R U . . .
C84 C 0.19535(17) 0.74571(11) 0.86675(15) 0.0160(6) Uani 1 1 d . . . . .
C85 C 0.21927(19) 0.74483(12) 0.93556(16) 0.0253(7) Uani 1 1 d . . . . .
H85 H 0.2215 0.7136 0.9590 0.030 Uiso 1 1 calc R U . . .
C86 C 0.2400(2) 0.78848(14) 0.97087(18) 0.0344(9) Uani 1 1 d . . . . .
H86 H 0.2565 0.7868 1.0181 0.041 Uiso 1 1 calc R U . . .
C87 C 0.2368(2) 0.83446(13) 0.93831(18) 0.0309(8) Uani 1 1 d . . . . .
H87 H 0.2516 0.8644 0.9626 0.037 Uiso 1 1 calc R U . . .
C88 C 0.2120(2) 0.83626(12) 0.87031(17) 0.0287(8) Uani 1 1 d . . . . .
H88 H 0.2088 0.8678 0.8475 0.034 Uiso 1 1 calc R U . . .
C89 C 0.19141(19) 0.79223(11) 0.83441(16) 0.0219(7) Uani 1 1 d . . . . .
H89 H 0.1745 0.7940 0.7873 0.026 Uiso 1 1 calc R U . . .
C90 C 0.08026(17) 0.67772(11) 0.84691(14) 0.0145(6) Uani 1 1 d . . . . .
C91 C 0.01154(18) 0.71049(12) 0.86060(15) 0.0222(7) Uani 1 1 d . . . . .
H91 H 0.0201 0.7457 0.8559 0.027 Uiso 1 1 calc R U . . .
C92 C -0.06946(19) 0.69249(13) 0.88103(16) 0.0274(8) Uani 1 1 d . . . . .
H92 H -0.1160 0.7154 0.8900 0.033 Uiso 1 1 calc R U . . .
C93 C -0.0826(2) 0.64166(14) 0.88834(16) 0.0289(8) Uani 1 1 d . . . . .
H93 H -0.1377 0.6294 0.9033 0.035 Uiso 1 1 calc R U . . .
C94 C -0.01558(19) 0.60861(13) 0.87392(16) 0.0282(8) Uani 1 1 d . . . . .
H94 H -0.0248 0.5734 0.8783 0.034 Uiso 1 1 calc R U . . .
C95 C 0.06536(19) 0.62654(11) 0.85305(15) 0.0207(7) Uani 1 1 d . . . . .
H95 H 0.1111 0.6035 0.8429 0.025 Uiso 1 1 calc R U . . .


_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 C2 2.032(3) . ?
Pt1 C14A 2.119(3) . ?
Pt1 C24A 2.123(3) . ?
Pt1 C13A 2.135(3) . ?
Pt1 C23A 2.136(3) . ?
O1A Si1A 1.637(2) . ?
O1A Si2A 1.647(2) . ?
Si1A C13A 1.844(3) . ?
Si1A C12A 1.857(3) . ?
Si1A C11A 1.866(3) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.431(4) . ?
C13A H13A 0.9243 . ?
C14A H14A 0.9773 . ?
C14A H14B 0.9497 . ?
Si2A C23A 1.844(3) . ?
Si2A C21A 1.850(3) . ?
Si2A C22A 1.858(3) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.414(4) . ?
C23A H23A 0.9925 . ?
C24A H24B 0.9507 . ?
C24A H24A 1.0013 . ?
N1 C2 1.372(3) . ?
N1 C5 1.388(3) . ?
N1 C6 1.447(3) . ?
C2 N3 1.368(3) . ?
N3 C4 1.385(3) . ?
N3 C51 1.448(3) . ?
C4 C5 1.332(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.396(4) . ?
C6 C7 1.405(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.527(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C9 C25 1.525(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C38 1.531(3) . ?
C12 C13 1.515(4) . ?
C12 C19 1.530(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.387(4) . ?
C13 C18 1.389(4) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C22 1.388(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.524(4) . ?
C25 C32 1.535(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.370(4) . ?
C26 C31 1.392(4) . ?
C27 C28 1.395(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.370(4) . ?
C32 C37 1.397(4) . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C45 1.515(4) . ?
C38 C39 1.520(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.378(4) . ?
C39 C44 1.385(4) . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.386(4) . ?
C45 C46 1.393(4) . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.386(4) . ?
C51 C56 1.401(3) . ?
C52 C53 1.389(4) . ?
C52 C57 1.535(3) . ?
C53 C54 1.393(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(4) . ?
C54 C70 1.521(4) . ?
C55 C56 1.394(4) . ?
C55 H55 0.9500 . ?
C56 C83 1.515(4) . ?
C57 C64 1.514(4) . ?
C57 C58 1.533(4) . ?
C57 H57 1.0000 . ?
C58 C59 1.382(4) . ?
C58 C63 1.387(4) . ?
C59 C60 1.393(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.368(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.375(4) . ?
C64 C69 1.397(4) . ?
C65 C66 1.389(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.376(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.367(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.523(4) . ?
C70 C77 1.527(4) . ?
C70 H70 1.0000 . ?
C71 C76 1.383(4) . ?
C71 C72 1.388(4) . ?
C72 C73 1.385(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.370(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.394(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.385(4) . ?
C77 C78 1.388(4) . ?
C78 C79 1.385(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.373(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.528(4) . ?
C83 C90 1.532(4) . ?
C83 H83 1.0000 . ?
C84 C85 1.383(4) . ?
C84 C89 1.390(4) . ?
C85 C86 1.380(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.371(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(4) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C95 1.385(4) . ?
C90 C91 1.388(4) . ?
C91 C92 1.386(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.374(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.388(4) . ?
C94 H94 0.9500 . ?
C95 H95 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
C2 Pt1 C14A 95.99(10) . . ?
C2 Pt1 C24A 93.41(10) . . ?
C14A Pt1 C24A 170.45(11) . . ?
C2 Pt1 C13A 134.31(10) . . ?
C14A Pt1 C13A 39.31(11) . . ?
C24A Pt1 C13A 131.70(11) . . ?
C2 Pt1 C23A 132.18(10) . . ?
C14A Pt1 C23A 131.82(11) . . ?
C24A Pt1 C23A 38.79(10) . . ?
C13A Pt1 C23A 93.08(11) . . ?
Si1A O1A Si2A 134.77(13) . . ?
O1A Si1A C13A 112.54(11) . . ?
O1A Si1A C12A 106.37(12) . . ?
C13A Si1A C12A 112.70(14) . . ?
O1A Si1A C11A 108.15(13) . . ?
C13A Si1A C11A 107.38(14) . . ?
C12A Si1A C11A 109.60(14) . . ?
Si1A C11A H11A 109.5 . . ?
Si1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si1A C12A H12A 109.5 . . ?
Si1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
Si1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A Si1A 126.7(2) . . ?
C14A C13A Pt1 69.74(15) . . ?
Si1A C13A Pt1 117.19(14) . . ?
C14A C13A H13A 117.5 . . ?
Si1A C13A H13A 110.5 . . ?
Pt1 C13A H13A 106.8 . . ?
C13A C14A Pt1 70.94(15) . . ?
C13A C14A H14A 120.7 . . ?
Pt1 C14A H14A 113.6 . . ?
C13A C14A H14B 119.8 . . ?
Pt1 C14A H14B 111.5 . . ?
H14A C14A H14B 112.7 . . ?
O1A Si2A C23A 110.29(11) . . ?
O1A Si2A C21A 107.01(12) . . ?
C23A Si2A C21A 110.07(14) . . ?
O1A Si2A C22A 107.95(13) . . ?
C23A Si2A C22A 111.47(14) . . ?
C21A Si2A C22A 109.93(14) . . ?
Si2A C21A H21A 109.5 . . ?
Si2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
Si2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
Si2A C22A H22A 109.5 . . ?
Si2A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
Si2A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A Si2A 123.3(2) . . ?
C24A C23A Pt1 70.09(15) . . ?
Si2A C23A Pt1 111.67(13) . . ?
C24A C23A H23A 115.7 . . ?
Si2A C23A H23A 117.3 . . ?
Pt1 C23A H23A 106.2 . . ?
C23A C24A Pt1 71.12(15) . . ?
C23A C24A H24B 121.4 . . ?
Pt1 C24A H24B 112.4 . . ?
C23A C24A H24A 119.0 . . ?
Pt1 C24A H24A 111.2 . . ?
H24B C24A H24A 113.4 . . ?
C2 N1 C5 111.5(2) . . ?
C2 N1 C6 126.2(2) . . ?
C5 N1 C6 122.3(2) . . ?
N3 C2 N1 102.9(2) . . ?
N3 C2 Pt1 126.05(19) . . ?
N1 C2 Pt1 131.06(19) . . ?
C2 N3 C4 111.7(2) . . ?
C2 N3 C51 123.4(2) . . ?
C4 N3 C51 124.5(2) . . ?
C5 C4 N3 107.0(2) . . ?
C5 C4 H4 126.5 . . ?
N3 C4 H4 126.5 . . ?
C4 C5 N1 107.0(2) . . ?
C4 C5 H5 126.5 . . ?
N1 C5 H5 126.5 . . ?
C11 C6 C7 121.1(2) . . ?
C11 C6 N1 119.7(2) . . ?
C7 C6 N1 119.1(2) . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C12 119.5(2) . . ?
C6 C7 C12 122.9(2) . . ?
C9 C8 C7 123.2(3) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 C25 119.9(2) . . ?
C10 C9 C25 122.1(2) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 119.0(2) . . ?
C10 C11 C38 122.4(2) . . ?
C6 C11 C38 118.6(2) . . ?
C13 C12 C7 112.4(2) . . ?
C13 C12 C19 111.8(2) . . ?
C7 C12 C19 110.2(2) . . ?
C13 C12 H12 107.4 . . ?
C7 C12 H12 107.4 . . ?
C19 C12 H12 107.4 . . ?
C14 C13 C18 118.2(3) . . ?
C14 C13 C12 119.5(3) . . ?
C18 C13 C12 122.3(3) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C22 118.3(3) . . ?
C20 C19 C12 120.1(2) . . ?
C22 C19 C12 121.3(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C24 C21 C20 120.6(3) . . ?
C24 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C19 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C19 C22 H22 119.6 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C21 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C21 C24 H24 120.4 . . ?
C26 C25 C9 111.1(2) . . ?
C26 C25 C32 110.7(2) . . ?
C9 C25 C32 113.2(2) . . ?
C26 C25 H25 107.2 . . ?
C9 C25 H25 107.2 . . ?
C32 C25 H25 107.2 . . ?
C27 C26 C31 117.4(3) . . ?
C27 C26 C25 121.4(3) . . ?
C31 C26 C25 121.2(3) . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C33 C32 C37 118.1(3) . . ?
C33 C32 C25 123.8(3) . . ?
C37 C32 C25 118.1(3) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C45 C38 C39 112.1(2) . . ?
C45 C38 C11 111.1(2) . . ?
C39 C38 C11 114.7(2) . . ?
C45 C38 H38 106.1 . . ?
C39 C38 H38 106.1 . . ?
C11 C38 H38 106.1 . . ?
C40 C39 C44 118.4(3) . . ?
C40 C39 C38 122.0(3) . . ?
C44 C39 C38 119.5(3) . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.8(3) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C50 C45 C46 118.3(3) . . ?
C50 C45 C38 123.2(2) . . ?
C46 C45 C38 118.5(2) . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C52 C51 C56 121.6(2) . . ?
C52 C51 N3 118.9(2) . . ?
C56 C51 N3 119.4(2) . . ?
C51 C52 C53 118.2(2) . . ?
C51 C52 C57 122.6(2) . . ?
C53 C52 C57 119.0(2) . . ?
C52 C53 C54 121.9(3) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 117.9(2) . . ?
C55 C54 C70 122.9(2) . . ?
C53 C54 C70 119.2(2) . . ?
C54 C55 C56 122.3(2) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C51 117.5(2) . . ?
C55 C56 C83 120.6(2) . . ?
C51 C56 C83 121.4(2) . . ?
C64 C57 C58 112.3(2) . . ?
C64 C57 C52 115.5(2) . . ?
C58 C57 C52 107.6(2) . . ?
C64 C57 H57 107.0 . . ?
C58 C57 H57 107.0 . . ?
C52 C57 H57 107.0 . . ?
C59 C58 C63 118.1(3) . . ?
C59 C58 C57 119.8(3) . . ?
C63 C58 C57 122.0(3) . . ?
C58 C59 C60 121.3(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 119.7(4) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.1(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 120.0(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 120.7(3) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C69 117.5(3) . . ?
C65 C64 C57 123.9(2) . . ?
C69 C64 C57 118.5(3) . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C67 C68 C69 120.0(3) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 121.6(3) . . ?
C68 C69 H69 119.2 . . ?
C64 C69 H69 119.2 . . ?
C54 C70 C71 112.0(2) . . ?
C54 C70 C77 110.7(2) . . ?
C71 C70 C77 114.6(2) . . ?
C54 C70 H70 106.3 . . ?
C71 C70 H70 106.3 . . ?
C77 C70 H70 106.3 . . ?
C76 C71 C72 118.3(3) . . ?
C76 C71 C70 122.9(3) . . ?
C72 C71 C70 118.8(2) . . ?
C73 C72 C71 121.5(3) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 119.5(3) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C75 C74 C73 119.8(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 120.5(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.5(3) . . ?
C71 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C82 C77 C78 117.9(3) . . ?
C82 C77 C70 122.5(3) . . ?
C78 C77 C70 119.5(3) . . ?
C79 C78 C77 120.8(3) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C78 120.7(3) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C81 119.2(3) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C80 C81 C82 120.4(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C77 C82 C81 121.1(3) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C56 C83 C84 109.5(2) . . ?
C56 C83 C90 115.4(2) . . ?
C84 C83 C90 110.9(2) . . ?
C56 C83 H83 106.9 . . ?
C84 C83 H83 106.9 . . ?
C90 C83 H83 106.9 . . ?
C85 C84 C89 117.7(3) . . ?
C85 C84 C83 120.3(3) . . ?
C89 C84 C83 122.0(2) . . ?
C86 C85 C84 121.3(3) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C87 C86 C85 120.7(3) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C88 C87 C86 119.0(3) . . ?
C88 C87 H87 120.5 . . ?
C86 C87 H87 120.5 . . ?
C87 C88 C89 120.5(3) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C84 C89 C88 120.8(3) . . ?
C84 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
C95 C90 C91 118.3(3) . . ?
C95 C90 C83 119.9(2) . . ?
C91 C90 C83 121.7(3) . . ?
C92 C91 C90 120.8(3) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C93 C92 C91 120.2(3) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 119.7(3) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C93 C94 C95 120.2(3) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C90 C95 C94 120.7(3) . . ?
C90 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?

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
Si2A O1A Si1A C13A -30.1(2) . . . . ?
Si2A O1A Si1A C12A -153.94(19) . . . . ?
Si2A O1A Si1A C11A 88.4(2) . . . . ?
O1A Si1A C13A C14A -95.2(2) . . . . ?
C12A Si1A C13A C14A 25.1(3) . . . . ?
C11A Si1A C13A C14A 145.9(2) . . . . ?
O1A Si1A C13A Pt1 -11.1(2) . . . . ?
C12A Si1A C13A Pt1 109.21(17) . . . . ?
C11A Si1A C13A Pt1 -129.99(16) . . . . ?
Si1A C13A C14A Pt1 109.4(2) . . . . ?
Si1A O1A Si2A C23A 12.6(2) . . . . ?
Si1A O1A Si2A C21A -107.1(2) . . . . ?
Si1A O1A Si2A C22A 134.58(19) . . . . ?
O1A Si2A C23A C24A 123.2(2) . . . . ?
C21A Si2A C23A C24A -119.0(2) . . . . ?
C22A Si2A C23A C24A 3.3(3) . . . . ?
O1A Si2A C23A Pt1 43.41(17) . . . . ?
C21A Si2A C23A Pt1 161.26(13) . . . . ?
C22A Si2A C23A Pt1 -76.49(17) . . . . ?
Si2A C23A C24A Pt1 -103.4(2) . . . . ?
C5 N1 C2 N3 1.7(3) . . . . ?
C6 N1 C2 N3 -177.7(2) . . . . ?
C5 N1 C2 Pt1 -176.13(19) . . . . ?
C6 N1 C2 Pt1 4.5(4) . . . . ?
N1 C2 N3 C4 -1.1(3) . . . . ?
Pt1 C2 N3 C4 176.88(18) . . . . ?
N1 C2 N3 C51 172.3(2) . . . . ?
Pt1 C2 N3 C51 -9.8(4) . . . . ?
C2 N3 C4 C5 0.1(3) . . . . ?
C51 N3 C4 C5 -173.2(2) . . . . ?
N3 C4 C5 N1 1.0(3) . . . . ?
C2 N1 C5 C4 -1.7(3) . . . . ?
C6 N1 C5 C4 177.7(2) . . . . ?
C2 N1 C6 C11 -75.9(3) . . . . ?
C5 N1 C6 C11 104.8(3) . . . . ?
C2 N1 C6 C7 107.5(3) . . . . ?
C5 N1 C6 C7 -71.8(3) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
N1 C6 C7 C8 175.9(2) . . . . ?
C11 C6 C7 C12 -179.7(2) . . . . ?
N1 C6 C7 C12 -3.2(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C12 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C25 -178.2(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C25 C9 C10 C11 178.1(3) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C9 C10 C11 C38 -178.1(2) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
N1 C6 C11 C10 -175.9(2) . . . . ?
C7 C6 C11 C38 178.9(2) . . . . ?
N1 C6 C11 C38 2.3(4) . . . . ?
C8 C7 C12 C13 -99.4(3) . . . . ?
C6 C7 C12 C13 79.7(3) . . . . ?
C8 C7 C12 C19 26.1(3) . . . . ?
C6 C7 C12 C19 -154.9(2) . . . . ?
C7 C12 C13 C14 -153.5(3) . . . . ?
C19 C12 C13 C14 82.0(3) . . . . ?
C7 C12 C13 C18 27.7(4) . . . . ?
C19 C12 C13 C18 -96.8(3) . . . . ?
C18 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C12 C13 C18 C17 179.5(3) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C13 C12 C19 C20 -160.3(3) . . . . ?
C7 C12 C19 C20 74.0(3) . . . . ?
C13 C12 C19 C22 26.0(4) . . . . ?
C7 C12 C19 C22 -99.7(3) . . . . ?
C22 C19 C20 C21 1.4(5) . . . . ?
C12 C19 C20 C21 -172.5(3) . . . . ?
C19 C20 C21 C24 -1.1(5) . . . . ?
C20 C19 C22 C23 -1.2(4) . . . . ?
C12 C19 C22 C23 172.6(3) . . . . ?
C19 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C21 -0.4(5) . . . . ?
C20 C21 C24 C23 0.6(5) . . . . ?
C8 C9 C25 C26 -42.9(4) . . . . ?
C10 C9 C25 C26 138.4(3) . . . . ?
C8 C9 C25 C32 82.4(3) . . . . ?
C10 C9 C25 C32 -96.3(3) . . . . ?
C9 C25 C26 C27 -88.1(4) . . . . ?
C32 C25 C26 C27 145.2(3) . . . . ?
C9 C25 C26 C31 89.8(3) . . . . ?
C32 C25 C26 C31 -36.8(4) . . . . ?
C31 C26 C27 C28 1.1(5) . . . . ?
C25 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 -2.3(7) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C26 -1.4(5) . . . . ?
C27 C26 C31 C30 0.7(5) . . . . ?
C25 C26 C31 C30 -177.4(3) . . . . ?
C26 C25 C32 C33 126.8(3) . . . . ?
C9 C25 C32 C33 1.3(4) . . . . ?
C26 C25 C32 C37 -52.4(4) . . . . ?
C9 C25 C32 C37 -177.9(3) . . . . ?
C37 C32 C33 C34 0.6(4) . . . . ?
C25 C32 C33 C34 -178.6(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C32 -0.3(5) . . . . ?
C33 C32 C37 C36 -0.5(5) . . . . ?
C25 C32 C37 C36 178.8(3) . . . . ?
C10 C11 C38 C45 111.0(3) . . . . ?
C6 C11 C38 C45 -67.1(3) . . . . ?
C10 C11 C38 C39 -17.4(4) . . . . ?
C6 C11 C38 C39 164.5(2) . . . . ?
C45 C38 C39 C40 -37.1(3) . . . . ?
C11 C38 C39 C40 90.8(3) . . . . ?
C45 C38 C39 C44 140.2(3) . . . . ?
C11 C38 C39 C44 -91.8(3) . . . . ?
C44 C39 C40 C41 -1.0(4) . . . . ?
C38 C39 C40 C41 176.4(2) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 1.6(4) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C40 C39 C44 C43 1.4(4) . . . . ?
C38 C39 C44 C43 -176.0(3) . . . . ?
C42 C43 C44 C39 -0.4(4) . . . . ?
C39 C38 C45 C50 99.9(3) . . . . ?
C11 C38 C45 C50 -29.9(4) . . . . ?
C39 C38 C45 C46 -79.9(3) . . . . ?
C11 C38 C45 C46 150.3(2) . . . . ?
C50 C45 C46 C47 0.9(4) . . . . ?
C38 C45 C46 C47 -179.3(3) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C49 -1.0(5) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C48 C49 C50 C45 -0.2(5) . . . . ?
C46 C45 C50 C49 -0.7(4) . . . . ?
C38 C45 C50 C49 179.4(3) . . . . ?
C2 N3 C51 C52 -69.8(3) . . . . ?
C4 N3 C51 C52 102.7(3) . . . . ?
C2 N3 C51 C56 113.4(3) . . . . ?
C4 N3 C51 C56 -74.0(3) . . . . ?
C56 C51 C52 C53 -6.0(4) . . . . ?
N3 C51 C52 C53 177.2(2) . . . . ?
C56 C51 C52 C57 167.7(2) . . . . ?
N3 C51 C52 C57 -9.0(4) . . . . ?
C51 C52 C53 C54 -1.3(4) . . . . ?
C57 C52 C53 C54 -175.3(2) . . . . ?
C52 C53 C54 C55 5.3(4) . . . . ?
C52 C53 C54 C70 -172.8(3) . . . . ?
C53 C54 C55 C56 -2.1(4) . . . . ?
C70 C54 C55 C56 175.9(2) . . . . ?
C54 C55 C56 C51 -4.8(4) . . . . ?
C54 C55 C56 C83 166.6(3) . . . . ?
C52 C51 C56 C55 9.0(4) . . . . ?
N3 C51 C56 C55 -174.3(2) . . . . ?
C52 C51 C56 C83 -162.3(3) . . . . ?
N3 C51 C56 C83 14.4(4) . . . . ?
C51 C52 C57 C64 129.0(3) . . . . ?
C53 C52 C57 C64 -57.3(3) . . . . ?
C51 C52 C57 C58 -104.8(3) . . . . ?
C53 C52 C57 C58 69.0(3) . . . . ?
C64 C57 C58 C59 -148.7(3) . . . . ?
C52 C57 C58 C59 83.2(3) . . . . ?
C64 C57 C58 C63 32.9(4) . . . . ?
C52 C57 C58 C63 -95.3(3) . . . . ?
C63 C58 C59 C60 0.3(5) . . . . ?
C57 C58 C59 C60 -178.2(3) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C59 C60 C61 C62 -0.5(5) . . . . ?
C60 C61 C62 C63 0.5(5) . . . . ?
C59 C58 C63 C62 -0.3(4) . . . . ?
C57 C58 C63 C62 178.1(3) . . . . ?
C61 C62 C63 C58 -0.1(5) . . . . ?
C58 C57 C64 C65 -133.1(3) . . . . ?
C52 C57 C64 C65 -9.3(4) . . . . ?
C58 C57 C64 C69 50.5(3) . . . . ?
C52 C57 C64 C69 174.3(2) . . . . ?
C69 C64 C65 C66 -2.7(5) . . . . ?
C57 C64 C65 C66 -179.1(3) . . . . ?
C64 C65 C66 C67 1.2(5) . . . . ?
C65 C66 C67 C68 1.3(5) . . . . ?
C66 C67 C68 C69 -2.2(5) . . . . ?
C67 C68 C69 C64 0.6(5) . . . . ?
C65 C64 C69 C68 1.8(5) . . . . ?
C57 C64 C69 C68 178.5(3) . . . . ?
C55 C54 C70 C71 26.5(4) . . . . ?
C53 C54 C70 C71 -155.5(2) . . . . ?
C55 C54 C70 C77 -102.8(3) . . . . ?
C53 C54 C70 C77 75.2(3) . . . . ?
C54 C70 C71 C76 -112.6(3) . . . . ?
C77 C70 C71 C76 14.7(4) . . . . ?
C54 C70 C71 C72 65.7(3) . . . . ?
C77 C70 C71 C72 -167.1(2) . . . . ?
C76 C71 C72 C73 0.8(4) . . . . ?
C70 C71 C72 C73 -177.5(3) . . . . ?
C71 C72 C73 C74 -0.6(5) . . . . ?
C72 C73 C74 C75 -0.2(5) . . . . ?
C73 C74 C75 C76 0.7(5) . . . . ?
C72 C71 C76 C75 -0.2(4) . . . . ?
C70 C71 C76 C75 178.0(3) . . . . ?
C74 C75 C76 C71 -0.5(5) . . . . ?
C54 C70 C77 C82 14.6(4) . . . . ?
C71 C70 C77 C82 -113.2(3) . . . . ?
C54 C70 C77 C78 -163.5(2) . . . . ?
C71 C70 C77 C78 68.7(3) . . . . ?
C82 C77 C78 C79 -0.7(4) . . . . ?
C70 C77 C78 C79 177.4(3) . . . . ?
C77 C78 C79 C80 -0.5(5) . . . . ?
C78 C79 C80 C81 1.2(5) . . . . ?
C79 C80 C81 C82 -0.7(5) . . . . ?
C78 C77 C82 C81 1.3(4) . . . . ?
C70 C77 C82 C81 -176.9(3) . . . . ?
C80 C81 C82 C77 -0.6(4) . . . . ?
C55 C56 C83 C84 -87.9(3) . . . . ?
C51 C56 C83 C84 83.2(3) . . . . ?
C55 C56 C83 C90 38.1(4) . . . . ?
C51 C56 C83 C90 -150.9(3) . . . . ?
C56 C83 C84 C85 -157.0(2) . . . . ?
C90 C83 C84 C85 74.6(3) . . . . ?
C56 C83 C84 C89 24.4(3) . . . . ?
C90 C83 C84 C89 -104.0(3) . . . . ?
C89 C84 C85 C86 -1.0(4) . . . . ?
C83 C84 C85 C86 -179.7(3) . . . . ?
C84 C85 C86 C87 0.4(5) . . . . ?
C85 C86 C87 C88 0.6(5) . . . . ?
C86 C87 C88 C89 -0.9(5) . . . . ?
C85 C84 C89 C88 0.7(4) . . . . ?
C83 C84 C89 C88 179.4(3) . . . . ?
C87 C88 C89 C84 0.2(5) . . . . ?
C56 C83 C90 C95 91.6(3) . . . . ?
C84 C83 C90 C95 -143.2(3) . . . . ?
C56 C83 C90 C91 -91.4(3) . . . . ?
C84 C83 C90 C91 33.8(4) . . . . ?
C95 C90 C91 C92 1.1(4) . . . . ?
C83 C90 C91 C92 -175.9(3) . . . . ?
C90 C91 C92 C93 0.3(5) . . . . ?
C91 C92 C93 C94 -1.3(5) . . . . ?
C92 C93 C94 C95 0.9(5) . . . . ?
C91 C90 C95 C94 -1.5(4) . . . . ?
C83 C90 C95 C94 175.5(3) . . . . ?
C93 C94 C95 C90 0.5(5) . . . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

