# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_487
_database_code_depnum_ccdc_archive 'CCDC 2082216'
loop_
_audit_author_name
_audit_author_address
'Norio Nakata'
;Saitama University
Japan
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cl N2 P Si, 2(C6 H6)'
_chemical_formula_sum            'C48 H56 Cl N2 P Si'
_chemical_formula_weight         755.45

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.8829(11)
_cell_length_b                   15.5031(14)
_cell_length_c                   23.241(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4281.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5050
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            21721
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7888
_reflns_number_gt                6253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_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)+(0.0145P)²+0.0014P] 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 2262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7888
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.010
_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
P1 P 0.76463(8) 0.87162(6) 0.16613(4) 0.0157(2) Uani 1 1 d . . . . .
Cl1 Cl 1.07382(9) 0.82789(6) 0.15493(4) 0.0262(2) Uani 1 1 d . . . . .
Si1 Si 0.91494(10) 0.76319(7) 0.12842(4) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.8254(2) 0.78625(18) 0.19301(12) 0.0152(7) Uani 1 1 d . . . . .
N2 N 0.8334(2) 0.85982(18) 0.10588(12) 0.0161(7) Uani 1 1 d . . . . .
C13 C 0.6147(3) 0.8712(2) 0.15916(16) 0.0182(8) Uani 1 1 d . . . . .
C1 C 0.8133(3) 0.7323(2) 0.24332(15) 0.0160(8) Uani 1 1 d . . . . .
C10 C 0.9328(3) 0.8368(2) 0.30352(16) 0.0206(9) Uani 1 1 d . . . . .
H11 H 0.941114 0.864392 0.264850 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8663(3) 0.7549(2) 0.29543(15) 0.0169(9) Uani 1 1 d . . . . .
C26 C 0.7371(3) 0.8290(2) 0.01338(16) 0.0222(9) Uani 1 1 d . . . . .
C19 C 0.7928(3) 0.9711(2) 0.20497(15) 0.0172(9) Uani 1 1 d . . . . .
C2 C 0.7555(3) 0.6528(2) 0.23769(16) 0.0186(9) Uani 1 1 d . . . . .
C24 C 0.9015(3) 1.0024(2) 0.20884(15) 0.0184(9) Uani 1 1 d . . . . .
H27 H 0.960733 0.973037 0.189616 0.022 Uiso 1 1 calc R U . . .
C23 C 0.9253(4) 1.0762(2) 0.24039(16) 0.0257(10) Uani 1 1 d . . . . .
H26 H 1.000190 1.097586 0.242288 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5476(3) 0.8199(3) 0.19450(17) 0.0268(10) Uani 1 1 d . . . . .
H18 H 0.581474 0.780415 0.220490 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8393(4) 1.1186(3) 0.26911(17) 0.0260(10) Uani 1 1 d . . . . .
H25 H 0.855070 1.168819 0.291133 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8063(3) 0.8836(2) 0.04762(15) 0.0200(9) Uani 1 1 d . . . . .
C20 C 0.7064(4) 1.0143(2) 0.23334(16) 0.0225(9) Uani 1 1 d . . . . .
H23 H 0.631219 0.993850 0.230751 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9283(4) 1.0186(2) 0.05833(16) 0.0213(9) Uani 1 1 d . . . . .
H38 H 0.950564 0.987611 0.094326 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5637(4) 0.9301(2) 0.12282(17) 0.0264(10) Uani 1 1 d . . . . .
H22 H 0.608740 0.966478 0.099316 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7015(3) 0.6220(2) 0.18255(17) 0.0252(10) Uani 1 1 d . . . . .
H4 H 0.700340 0.671588 0.155076 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7509(4) 0.5983(2) 0.28573(17) 0.0259(10) Uani 1 1 d . . . . .
H1 H 0.713243 0.544463 0.282570 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8565(3) 0.6976(2) 0.34207(17) 0.0254(10) Uani 1 1 d . . . . .
H3 H 0.890183 0.712367 0.377815 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7992(4) 0.6207(2) 0.33721(18) 0.0303(10) Uani 1 1 d . . . . .
H2 H 0.793275 0.583286 0.369426 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8557(3) 0.9583(2) 0.02353(17) 0.0231(10) Uani 1 1 d . . . . .
C31 C 0.6866(3) 0.7450(2) 0.03587(16) 0.0259(10) Uani 1 1 d . . . . .
H31 H 0.703893 0.740864 0.077893 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7673(4) 0.9231(3) -0.06767(18) 0.0346(12) Uani 1 1 d . . . . .
H29 H 0.755087 0.936334 -0.107094 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8698(4) 0.9004(2) 0.34214(17) 0.0287(10) Uani 1 1 d . . . . .
H12 H 0.857579 0.874325 0.380024 0.043 Uiso 1 1 calc R U . . .
H13 H 0.797036 0.914577 0.324686 0.043 Uiso 1 1 calc R U . . .
H14 H 0.914447 0.953208 0.346450 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0505(3) 0.8199(3) 0.32655(19) 0.0322(11) Uani 1 1 d . . . . .
H15 H 1.088435 0.777556 0.301990 0.048 Uiso 1 1 calc R U . . .
H16 H 1.045448 0.797457 0.365882 0.048 Uiso 1 1 calc R U . . .
H17 H 1.093504 0.873864 0.326639 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7310(4) 1.0877(2) 0.26556(17) 0.0273(10) Uani 1 1 d . . . . .
H24 H 0.672234 1.116716 0.285356 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4316(4) 0.8265(3) 0.19177(19) 0.0349(11) Uani 1 1 d . . . . .
H19 H 0.386065 0.790871 0.215489 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8604(4) 1.0979(3) 0.07589(19) 0.0345(11) Uani 1 1 d . . . . .
H39 H 0.792469 1.079626 0.096499 0.052 Uiso 1 1 calc R U . . .
H40 H 0.838868 1.130384 0.041432 0.052 Uiso 1 1 calc R U . . .
H41 H 0.906124 1.134588 0.101024 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5808(4) 0.5916(3) 0.19068(18) 0.0335(11) Uani 1 1 d . . . . .
H5 H 0.537347 0.636668 0.210207 0.050 Uiso 1 1 calc R U . . .
H6 H 0.580137 0.538958 0.214030 0.050 Uiso 1 1 calc R U . . .
H7 H 0.547037 0.579606 0.153039 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3818(4) 0.8848(3) 0.1546(2) 0.0344(11) Uani 1 1 d . . . . .
H20 H 0.302126 0.889135 0.152725 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7191(4) 0.8514(3) -0.04397(17) 0.0304(11) Uani 1 1 d . . . . .
H28 H 0.672178 0.815903 -0.067135 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5587(4) 0.7627(3) 0.33973(18) 0.0413(12) Uani 1 1 d . . . . .
H47 H 0.633391 0.745370 0.330795 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4476(4) 0.9365(3) 0.12043(18) 0.0321(11) Uani 1 1 d . . . . .
H21 H 0.413370 0.976706 0.095051 0.038 Uiso 1 1 calc R U . . .
C38 C 0.4710(5) 0.7048(3) 0.33546(19) 0.0457(14) Uani 1 1 d . . . . .
H46 H 0.485019 0.647387 0.323037 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4303(5) 0.8688(3) 0.37134(19) 0.0420(12) Uani 1 1 d . . . . .
H49 H 0.416219 0.925978 0.384238 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7726(4) 0.5503(2) 0.15547(19) 0.0386(12) Uani 1 1 d . . . . .
H8 H 0.775623 0.500804 0.181653 0.058 Uiso 1 1 calc R U . . .
H9 H 0.848993 0.571692 0.148514 0.058 Uiso 1 1 calc R U . . .
H10 H 0.738644 0.532538 0.118916 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8342(4) 0.9767(3) -0.03405(17) 0.0299(11) Uani 1 1 d . . . . .
H30 H 0.866058 1.027065 -0.050765 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0361(4) 1.0442(3) 0.02697(19) 0.0346(11) Uani 1 1 d . . . . .
H42 H 1.017120 1.078815 -0.006947 0.052 Uiso 1 1 calc R U . . .
H43 H 1.076511 0.992149 0.014899 0.052 Uiso 1 1 calc R U . . .
H44 H 1.083935 1.078106 0.052838 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5583(4) 0.7428(3) 0.02867(18) 0.0379(11) Uani 1 1 d . . . . .
H32 H 0.539286 0.748015 -0.012210 0.057 Uiso 1 1 calc R U . . .
H33 H 0.524650 0.790804 0.050006 0.057 Uiso 1 1 calc R U . . .
H34 H 0.529085 0.688079 0.043610 0.057 Uiso 1 1 calc R U . . .
C33 C 0.7415(4) 0.6683(3) 0.00583(19) 0.0384(12) Uani 1 1 d . . . . .
H35 H 0.823492 0.673284 0.008558 0.058 Uiso 1 1 calc R U . . .
H36 H 0.719049 0.667541 -0.034746 0.058 Uiso 1 1 calc R U . . .
H37 H 0.717035 0.614683 0.024392 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3445(4) 1.0772(3) -0.0181(2) 0.0444(13) Uani 1 1 d . . . . .
H51 H 0.274105 1.052060 -0.027694 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3634(4) 0.7298(4) 0.34914(19) 0.0467(14) Uani 1 1 d . . . . .
H45 H 0.302859 0.690107 0.345786 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5366(4) 0.8460(3) 0.35713(18) 0.0382(12) Uani 1 1 d . . . . .
H48 H 0.595722 0.887181 0.359121 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3436(4) 0.8128(4) 0.36772(19) 0.0478(14) Uani 1 1 d . . . . .
H50 H 0.269665 0.830468 0.377898 0.057 Uiso 1 1 calc R U . . .
C46 C 0.5485(5) 1.1454(4) 0.0096(2) 0.0604(17) Uani 1 1 d . . . . .
H54 H 0.619879 1.168323 0.019762 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4407(5) 1.0312(3) -0.02400(19) 0.0433(13) Uani 1 1 d . . . . .
H52 H 0.436555 0.973902 -0.038252 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5419(5) 1.0642(4) -0.0103(2) 0.0519(15) Uani 1 1 d . . . . .
H53 H 0.608079 1.030459 -0.014658 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3495(5) 1.1610(4) 0.0020(2) 0.0559(16) Uani 1 1 d . . . . .
H56 H 0.283016 1.194380 0.006472 0.067 Uiso 1 1 calc R U . . .
C47 C 0.4554(7) 1.1955(3) 0.0155(2) 0.063(2) Uani 1 1 d . . . . .
H55 H 0.462001 1.253325 0.028615 0.076 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
P1 N1 1.632(3) . ?
P1 N2 1.632(3) . ?
P1 C13 1.789(4) . ?
P1 C19 1.817(4) . ?
P1 Si1 2.6047(14) . ?
Cl1 Si1 2.2248(15) . ?
Si1 N2 1.859(3) . ?
Si1 N1 1.874(3) . ?
N1 C1 1.445(4) . ?
N2 C25 1.440(4) . ?
C13 C18 1.384(5) . ?
C13 C14 1.394(5) . ?
C1 C6 1.409(5) . ?
C1 C2 1.416(5) . ?
C10 C6 1.508(5) . ?
C10 C12 1.520(5) . ?
C10 C11 1.530(5) . ?
C6 C5 1.406(5) . ?
C26 C27 1.394(5) . ?
C26 C25 1.423(5) . ?
C26 C31 1.526(5) . ?
C19 C24 1.383(5) . ?
C19 C20 1.391(5) . ?
C2 C3 1.401(5) . ?
C2 C7 1.511(5) . ?
C24 C23 1.388(5) . ?
C23 C22 1.387(6) . ?
C14 C15 1.383(6) . ?
C22 C21 1.376(6) . ?
C25 C30 1.414(5) . ?
C20 C21 1.393(5) . ?
C34 C30 1.507(5) . ?
C34 C36 1.526(6) . ?
C34 C35 1.527(5) . ?
C18 C17 1.384(6) . ?
C7 C8 1.522(6) . ?
C7 C9 1.531(5) . ?
C3 C4 1.372(5) . ?
C5 C4 1.377(5) . ?
C30 C29 1.392(5) . ?
C31 C33 1.526(6) . ?
C31 C32 1.534(6) . ?
C28 C27 1.367(5) . ?
C28 C29 1.391(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.372(6) . ?
C39 C40 1.379(6) . ?
C39 C38 1.379(6) . ?
C38 C37 1.374(6) . ?
C41 C42 1.350(7) . ?
C41 C40 1.353(6) . ?
C43 C44 1.354(7) . ?
C43 C48 1.381(7) . ?
C37 C42 1.377(7) . ?
C46 C45 1.343(7) . ?
C46 C47 1.358(8) . ?
C44 C45 1.345(7) . ?
C48 C47 1.403(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 90.90(15) . . ?
N1 P1 C13 118.20(17) . . ?
N2 P1 C13 114.89(17) . . ?
N1 P1 C19 114.59(16) . . ?
N2 P1 C19 115.41(16) . . ?
C13 P1 C19 103.38(18) . . ?
N1 P1 Si1 45.72(11) . . ?
N2 P1 Si1 45.19(10) . . ?
C13 P1 Si1 130.55(13) . . ?
C19 P1 Si1 126.04(14) . . ?
N2 Si1 N1 77.07(13) . . ?
N2 Si1 Cl1 99.02(10) . . ?
N1 Si1 Cl1 100.01(10) . . ?
N2 Si1 P1 38.51(9) . . ?
N1 Si1 P1 38.57(9) . . ?
Cl1 Si1 P1 101.40(5) . . ?
C1 N1 P1 137.3(3) . . ?
C1 N1 Si1 126.5(2) . . ?
P1 N1 Si1 95.70(14) . . ?
C25 N2 P1 131.8(3) . . ?
C25 N2 Si1 126.0(2) . . ?
P1 N2 Si1 96.30(14) . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 P1 119.3(3) . . ?
C14 C13 P1 121.3(3) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 N1 120.5(3) . . ?
C2 C1 N1 118.5(3) . . ?
C6 C10 C12 112.4(3) . . ?
C6 C10 C11 111.1(3) . . ?
C12 C10 C11 110.8(3) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C10 118.6(3) . . ?
C1 C6 C10 123.4(3) . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 C31 118.6(3) . . ?
C25 C26 C31 122.9(3) . . ?
C24 C19 C20 119.2(3) . . ?
C24 C19 P1 120.2(3) . . ?
C20 C19 P1 120.5(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C7 117.9(3) . . ?
C1 C2 C7 124.0(3) . . ?
C19 C24 C23 121.0(4) . . ?
C22 C23 C24 119.6(4) . . ?
C15 C14 C13 120.1(4) . . ?
C21 C22 C23 119.7(4) . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 N2 119.3(3) . . ?
C26 C25 N2 120.2(3) . . ?
C19 C20 C21 119.6(4) . . ?
C30 C34 C36 112.7(3) . . ?
C30 C34 C35 109.8(3) . . ?
C36 C34 C35 111.2(3) . . ?
C13 C18 C17 120.5(4) . . ?
C2 C7 C8 113.1(3) . . ?
C2 C7 C9 110.2(3) . . ?
C8 C7 C9 110.3(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C5 C6 121.6(4) . . ?
C3 C4 C5 119.8(4) . . ?
C29 C30 C25 118.2(4) . . ?
C29 C30 C34 119.6(4) . . ?
C25 C30 C34 122.2(3) . . ?
C26 C31 C33 109.9(3) . . ?
C26 C31 C32 111.9(3) . . ?
C33 C31 C32 110.9(3) . . ?
C27 C28 C29 120.0(4) . . ?
C22 C21 C20 120.9(4) . . ?
C16 C15 C14 120.2(4) . . ?
C17 C16 C15 119.9(4) . . ?
C28 C27 C26 121.5(4) . . ?
C40 C39 C38 119.1(4) . . ?
C16 C17 C18 120.2(4) . . ?
C37 C38 C39 120.2(4) . . ?
C42 C41 C40 122.0(4) . . ?
C28 C29 C30 121.5(4) . . ?
C44 C43 C48 119.6(5) . . ?
C38 C37 C42 119.7(5) . . ?
C41 C40 C39 119.6(5) . . ?
C41 C42 C37 119.4(5) . . ?
C45 C46 C47 121.6(6) . . ?
C45 C44 C43 122.0(5) . . ?
C46 C45 C44 119.3(6) . . ?
C43 C48 C47 118.2(5) . . ?
C46 C47 C48 119.3(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
N2 P1 N1 C1 -170.1(4) . . . . ?
C13 P1 N1 C1 -51.1(4) . . . . ?
C19 P1 N1 C1 71.2(4) . . . . ?
Si1 P1 N1 C1 -171.5(4) . . . . ?
N2 P1 N1 Si1 1.41(15) . . . . ?
C13 P1 N1 Si1 120.49(17) . . . . ?
C19 P1 N1 Si1 -117.22(17) . . . . ?
N2 Si1 N1 C1 171.6(3) . . . . ?
Cl1 Si1 N1 C1 -91.3(3) . . . . ?
P1 Si1 N1 C1 172.9(4) . . . . ?
N2 Si1 N1 P1 -1.27(14) . . . . ?
Cl1 Si1 N1 P1 95.79(12) . . . . ?
N1 P1 N2 C25 151.6(3) . . . . ?
C13 P1 N2 C25 29.7(4) . . . . ?
C19 P1 N2 C25 -90.5(3) . . . . ?
Si1 P1 N2 C25 153.0(4) . . . . ?
N1 P1 N2 Si1 -1.43(15) . . . . ?
C13 P1 N2 Si1 -123.31(16) . . . . ?
C19 P1 N2 Si1 116.50(17) . . . . ?
N1 Si1 N2 C25 -154.0(3) . . . . ?
Cl1 Si1 N2 C25 107.7(3) . . . . ?
P1 Si1 N2 C25 -155.3(4) . . . . ?
N1 Si1 N2 P1 1.27(14) . . . . ?
Cl1 Si1 N2 P1 -97.01(12) . . . . ?
N1 P1 C13 C18 -162.1(3) . . . . ?
N2 P1 C13 C18 -56.6(3) . . . . ?
C19 P1 C13 C18 70.1(3) . . . . ?
Si1 P1 C13 C18 -107.8(3) . . . . ?
N1 P1 C13 C14 25.6(4) . . . . ?
N2 P1 C13 C14 131.1(3) . . . . ?
C19 P1 C13 C14 -102.2(3) . . . . ?
Si1 P1 C13 C14 79.9(4) . . . . ?
P1 N1 C1 C6 -85.4(5) . . . . ?
Si1 N1 C1 C6 105.1(4) . . . . ?
P1 N1 C1 C2 100.1(4) . . . . ?
Si1 N1 C1 C2 -69.4(4) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
N1 C1 C6 C5 -176.7(3) . . . . ?
C2 C1 C6 C10 177.6(3) . . . . ?
N1 C1 C6 C10 3.2(5) . . . . ?
C12 C10 C6 C5 53.1(5) . . . . ?
C11 C10 C6 C5 -71.6(4) . . . . ?
C12 C10 C6 C1 -126.7(4) . . . . ?
C11 C10 C6 C1 108.5(4) . . . . ?
N1 P1 C19 C24 62.6(3) . . . . ?
N2 P1 C19 C24 -41.1(4) . . . . ?
C13 P1 C19 C24 -167.4(3) . . . . ?
Si1 P1 C19 C24 10.6(4) . . . . ?
N1 P1 C19 C20 -114.4(3) . . . . ?
N2 P1 C19 C20 141.9(3) . . . . ?
C13 P1 C19 C20 15.6(3) . . . . ?
Si1 P1 C19 C20 -166.4(2) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
N1 C1 C2 C3 175.7(3) . . . . ?
C6 C1 C2 C7 -176.8(4) . . . . ?
N1 C1 C2 C7 -2.3(5) . . . . ?
C20 C19 C24 C23 -0.2(5) . . . . ?
P1 C19 C24 C23 -177.2(3) . . . . ?
C19 C24 C23 C22 0.9(6) . . . . ?
C18 C13 C14 C15 1.9(6) . . . . ?
P1 C13 C14 C15 174.2(3) . . . . ?
C24 C23 C22 C21 -0.7(6) . . . . ?
C27 C26 C25 C30 -0.3(6) . . . . ?
C31 C26 C25 C30 176.6(4) . . . . ?
C27 C26 C25 N2 -175.7(3) . . . . ?
C31 C26 C25 N2 1.2(6) . . . . ?
P1 N2 C25 C30 101.5(4) . . . . ?
Si1 N2 C25 C30 -112.3(3) . . . . ?
P1 N2 C25 C26 -83.0(4) . . . . ?
Si1 N2 C25 C26 63.1(5) . . . . ?
C24 C19 C20 C21 -0.7(5) . . . . ?
P1 C19 C20 C21 176.4(3) . . . . ?
C14 C13 C18 C17 -1.7(6) . . . . ?
P1 C13 C18 C17 -174.2(3) . . . . ?
C3 C2 C7 C8 51.5(5) . . . . ?
C1 C2 C7 C8 -130.5(4) . . . . ?
C3 C2 C7 C9 -72.5(5) . . . . ?
C1 C2 C7 C9 105.6(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C7 C2 C3 C4 178.9(4) . . . . ?
C1 C6 C5 C4 1.4(6) . . . . ?
C10 C6 C5 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
N2 C25 C30 C29 175.7(4) . . . . ?
C26 C25 C30 C34 179.2(4) . . . . ?
N2 C25 C30 C34 -5.3(5) . . . . ?
C36 C34 C30 C29 -46.8(5) . . . . ?
C35 C34 C30 C29 77.8(5) . . . . ?
C36 C34 C30 C25 134.3(4) . . . . ?
C35 C34 C30 C25 -101.1(4) . . . . ?
C27 C26 C31 C33 65.6(5) . . . . ?
C25 C26 C31 C33 -111.4(4) . . . . ?
C27 C26 C31 C32 -58.1(5) . . . . ?
C25 C26 C31 C32 124.9(4) . . . . ?
C23 C22 C21 C20 -0.2(6) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C29 C28 C27 C26 -1.4(6) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C31 C26 C27 C28 -176.2(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C13 C18 C17 C16 0.6(6) . . . . ?
C40 C39 C38 C37 -0.8(7) . . . . ?
C27 C28 C29 C30 1.3(7) . . . . ?
C25 C30 C29 C28 -0.7(6) . . . . ?
C34 C30 C29 C28 -179.7(4) . . . . ?
C39 C38 C37 C42 -0.7(7) . . . . ?
C42 C41 C40 C39 -1.6(7) . . . . ?
C38 C39 C40 C41 2.0(7) . . . . ?
C40 C41 C42 C37 0.1(7) . . . . ?
C38 C37 C42 C41 1.1(7) . . . . ?
C48 C43 C44 C45 0.7(7) . . . . ?
C47 C46 C45 C44 -0.9(8) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C44 C43 C48 C47 0.1(7) . . . . ?
C45 C46 C47 C48 1.7(8) . . . . ?
C43 C48 C47 C46 -1.3(8) . . . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_543
_database_code_depnum_ccdc_archive 'CCDC 2082219'
loop_
_audit_author_name
_audit_author_address
'Norio Nakata'
;Saitama University
Japan
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H49 Fe N2 O2 P Si'
_chemical_formula_sum            'C43 H49 Fe N2 O2 P Si'
_chemical_formula_weight         740.75

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   10.6138(9)
_cell_length_b                   18.8185(16)
_cell_length_c                   19.6086(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.1190(10)
_cell_angle_gamma                90
_cell_volume                     3913.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6287
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8965
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            19517
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         25.437
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7208
_reflns_number_gt                5657
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_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)+(0.0368P)²+0.0014P] 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_number_reflns         7208
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_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
Fe1 Fe 0.78145(3) 0.30580(2) 0.66234(2) 0.02413(9) Uani 1 1 d . . . . .
P1 P 0.59327(5) 0.27104(3) 0.82813(3) 0.02107(13) Uani 1 1 d . . . . .
Si1 Si 0.57402(5) 0.28665(3) 0.67719(3) 0.01890(13) Uani 1 1 d . . . . .
O1 O 0.81033(15) 0.40297(8) 0.77703(8) 0.0416(4) Uani 1 1 d . . . . .
N1 N 0.46816(15) 0.26497(8) 0.62122(8) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.50621(14) 0.29693(7) 0.75561(7) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.84796(16) 0.17806(9) 0.73920(9) 0.0512(5) Uani 1 1 d . . . . .
C8 C 0.46074(18) 0.24305(11) 0.55375(10) 0.0245(5) Uani 1 1 d . . . . .
C25 C 0.27097(18) 0.28825(10) 0.75038(9) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.38142(18) 0.32900(10) 0.75635(9) 0.0184(4) Uani 1 1 d . . . . .
C38 C 0.53559(19) 0.18117(10) 0.84743(10) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.4274(2) 0.29206(12) 0.50083(10) 0.0303(5) Uani 1 1 d . . . . .
C26 C 0.4943(2) 0.44938(10) 0.76696(10) 0.0266(5) Uani 1 1 d . . . . .
H26 H 0.567074 0.417309 0.778550 0.032 Uiso 1 1 calc R U . . .
C21 C 0.37610(19) 0.40362(10) 0.76392(10) 0.0226(5) Uani 1 1 d . . . . .
C32 C 0.5285(2) 0.32305(10) 0.89767(10) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.4813(2) 0.17092(11) 0.53738(11) 0.0298(5) Uani 1 1 d . . . . .
C43 C 0.5521(2) 0.12908(11) 0.79795(11) 0.0316(5) Uani 1 1 d . . . . .
H49 H 0.588852 0.141617 0.756167 0.038 Uiso 1 1 calc R U . . .
C29 C 0.26911(19) 0.20875(10) 0.73928(10) 0.0263(5) Uani 1 1 d . . . . .
H33 H 0.358348 0.192228 0.736662 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4011(2) 0.32830(10) 0.91112(10) 0.0262(5) Uani 1 1 d . . . . .
H40 H 0.341218 0.302547 0.883684 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8182(2) 0.22840(12) 0.70961(12) 0.0328(5) Uani 1 1 d . . . . .
C24 C 0.15648(19) 0.32346(11) 0.75591(10) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.080558 0.296697 0.753617 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7317(2) 0.35168(12) 0.56705(11) 0.0349(5) Uani 1 1 d . . . . .
H5 H 0.651188 0.370822 0.554841 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3601(2) 0.37007(11) 0.96336(11) 0.0341(5) Uani 1 1 d . . . . .
H41 H 0.272530 0.373985 0.970922 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8964(2) 0.27511(12) 0.58188(11) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.946150 0.233158 0.581364 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4922(2) 0.50674(11) 0.82211(12) 0.0396(6) Uani 1 1 d . . . . .
H30 H 0.427472 0.542090 0.809799 0.059 Uiso 1 1 calc R U . . .
H31 H 0.574796 0.529963 0.825976 0.059 Uiso 1 1 calc R U . . .
H32 H 0.472987 0.484947 0.865912 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7700(2) 0.28127(13) 0.55727(11) 0.0348(6) Uani 1 1 d . . . . .
H4 H 0.719836 0.244227 0.537606 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8331(2) 0.38908(12) 0.59803(11) 0.0372(6) Uani 1 1 d . . . . .
H1 H 0.832951 0.437813 0.610676 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1998(2) 0.18945(12) 0.67194(11) 0.0365(6) Uani 1 1 d . . . . .
H34 H 0.110800 0.202783 0.674207 0.055 Uiso 1 1 calc R U . . .
H35 H 0.206350 0.138159 0.664160 0.055 Uiso 1 1 calc R U . . .
H36 H 0.237893 0.215041 0.634368 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9358(2) 0.34139(13) 0.60713(11) 0.0371(6) Uani 1 1 d . . . . .
H2 H 1.016603 0.352402 0.626778 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5180(2) 0.48230(12) 0.69760(12) 0.0448(6) Uani 1 1 d . . . . .
H27 H 0.526417 0.444526 0.663666 0.067 Uiso 1 1 calc R U . . .
H28 H 0.595721 0.510397 0.700537 0.067 Uiso 1 1 calc R U . . .
H29 H 0.447021 0.513142 0.683984 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2586(2) 0.43541(11) 0.76756(11) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.253095 0.485560 0.772191 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1501(2) 0.39564(12) 0.76457(12) 0.0357(6) Uani 1 1 d . . . . .
H24 H 0.070550 0.418144 0.768508 0.043 Uiso 1 1 calc R U . . .
C1 C 0.79498(19) 0.36304(12) 0.73331(11) 0.0293(5) Uani 1 1 d . . . . .
C12 C 0.4812(2) 0.15095(13) 0.46913(12) 0.0410(6) Uani 1 1 d . . . . .
H8 H 0.497998 0.102887 0.457777 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4457(3) 0.40619(12) 1.00469(12) 0.0439(6) Uani 1 1 d . . . . .
H42 H 0.417359 0.434876 1.040913 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6149(2) 0.35953(11) 0.94024(11) 0.0373(6) Uani 1 1 d . . . . .
H44 H 0.702702 0.356266 0.932875 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4881(2) 0.15992(11) 0.90937(11) 0.0355(6) Uani 1 1 d . . . . .
H45 H 0.478814 0.193872 0.944680 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5005(2) 0.11544(11) 0.59329(11) 0.0340(5) Uani 1 1 d . . . . .
H16 H 0.481028 0.138931 0.637424 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3879(2) 0.36722(12) 0.51903(11) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.450061 0.384725 0.554717 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2094(2) 0.16945(12) 0.79851(12) 0.0384(6) Uani 1 1 d . . . . .
H37 H 0.250290 0.184547 0.841749 0.058 Uiso 1 1 calc R U . . .
H38 H 0.220568 0.118132 0.792783 0.058 Uiso 1 1 calc R U . . .
H39 H 0.119236 0.180571 0.798863 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4282(2) 0.26897(13) 0.43356(11) 0.0416(6) Uani 1 1 d . . . . .
H6 H 0.408240 0.301634 0.397819 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5159(2) 0.05932(12) 0.80872(13) 0.0428(6) Uani 1 1 d . . . . .
H48 H 0.525943 0.024793 0.773985 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4655(2) 0.04004(12) 0.86960(13) 0.0450(7) Uani 1 1 d . . . . .
H47 H 0.438654 -0.007465 0.876669 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4572(2) 0.19950(14) 0.41750(12) 0.0474(7) Uani 1 1 d . . . . .
H7 H 0.460730 0.185231 0.371130 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4104(2) 0.05252(12) 0.58435(14) 0.0509(7) Uani 1 1 d . . . . .
H20 H 0.323378 0.069908 0.580853 0.076 Uiso 1 1 calc R U . . .
H21 H 0.420412 0.020744 0.623780 0.076 Uiso 1 1 calc R U . . .
H22 H 0.429672 0.026541 0.542695 0.076 Uiso 1 1 calc R U . . .
C36 C 0.5715(3) 0.40077(13) 0.99361(12) 0.0493(7) Uani 1 1 d . . . . .
H43 H 0.630356 0.425423 1.022637 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4543(2) 0.08996(12) 0.92018(12) 0.0447(6) Uani 1 1 d . . . . .
H46 H 0.422971 0.076277 0.962999 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6357(2) 0.08862(13) 0.60019(13) 0.0487(7) Uani 1 1 d . . . . .
H17 H 0.657136 0.063461 0.558425 0.073 Uiso 1 1 calc R U . . .
H18 H 0.643994 0.056146 0.639162 0.073 Uiso 1 1 calc R U . . .
H19 H 0.692946 0.128998 0.607410 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2587(2) 0.36754(14) 0.55109(14) 0.0544(7) Uani 1 1 d . . . . .
H13 H 0.237475 0.416099 0.564625 0.082 Uiso 1 1 calc R U . . .
H14 H 0.260944 0.336684 0.591379 0.082 Uiso 1 1 calc R U . . .
H15 H 0.194829 0.350053 0.517825 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3898(3) 0.42005(15) 0.45991(14) 0.0667(9) Uani 1 1 d . . . . .
H10 H 0.323350 0.407769 0.425901 0.100 Uiso 1 1 calc R U . . .
H11 H 0.471978 0.418127 0.438805 0.100 Uiso 1 1 calc R U . . .
H12 H 0.375236 0.468145 0.477096 0.100 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
Fe1 C1 1.761(2) . ?
Fe1 C2 1.763(2) . ?
Fe1 C3 2.097(2) . ?
Fe1 C4 2.106(2) . ?
Fe1 C7 2.108(2) . ?
Fe1 C5 2.110(2) . ?
Fe1 C6 2.110(2) . ?
Fe1 Si1 2.2604(6) . ?
P1 N2 1.7368(15) . ?
P1 C32 1.833(2) . ?
P1 C38 1.843(2) . ?
Si1 N1 1.5945(16) . ?
Si1 N2 1.7325(16) . ?
O1 C1 1.147(2) . ?
N1 C8 1.385(2) . ?
N2 C20 1.456(2) . ?
O2 C2 1.149(2) . ?
C8 C13 1.414(3) . ?
C8 C9 1.423(3) . ?
C25 C24 1.392(3) . ?
C25 C20 1.402(3) . ?
C25 C29 1.512(3) . ?
C20 C21 1.413(3) . ?
C38 C39 1.391(3) . ?
C38 C43 1.395(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.522(3) . ?
C26 C21 1.521(3) . ?
C26 C27 1.524(3) . ?
C26 C28 1.529(3) . ?
C26 H26 1.0000 . ?
C21 C22 1.388(3) . ?
C32 C33 1.391(3) . ?
C32 C37 1.397(3) . ?
C13 C12 1.390(3) . ?
C13 C17 1.522(3) . ?
C43 C42 1.386(3) . ?
C43 H49 0.9500 . ?
C29 C30 1.531(3) . ?
C29 C31 1.534(3) . ?
C29 H33 1.0000 . ?
C33 C34 1.374(3) . ?
C33 H40 0.9500 . ?
C24 C23 1.371(3) . ?
C24 H25 0.9500 . ?
C7 C6 1.401(3) . ?
C7 C3 1.405(3) . ?
C7 H5 0.9500 . ?
C34 C35 1.375(3) . ?
C34 H41 0.9500 . ?
C5 C4 1.400(3) . ?
C5 C6 1.414(3) . ?
C5 H3 0.9500 . ?
C28 H30 0.9800 . ?
C28 H31 0.9800 . ?
C28 H32 0.9800 . ?
C6 H4 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H1 0.9500 . ?
C30 H34 0.9800 . ?
C30 H35 0.9800 . ?
C30 H36 0.9800 . ?
C4 H2 0.9500 . ?
C27 H27 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C22 C23 1.373(3) . ?
C22 H23 0.9500 . ?
C23 H24 0.9500 . ?
C12 C11 1.380(3) . ?
C12 H8 0.9500 . ?
C35 C36 1.364(3) . ?
C35 H42 0.9500 . ?
C37 C36 1.395(3) . ?
C37 H44 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H45 0.9500 . ?
C17 C18 1.523(3) . ?
C17 C19 1.528(3) . ?
C17 H16 1.0000 . ?
C14 C15 1.528(3) . ?
C14 C16 1.529(3) . ?
C14 H9 1.0000 . ?
C31 H37 0.9800 . ?
C31 H38 0.9800 . ?
C31 H39 0.9800 . ?
C10 C11 1.382(3) . ?
C10 H6 0.9500 . ?
C42 C41 1.375(3) . ?
C42 H48 0.9500 . ?
C41 C40 1.374(3) . ?
C41 H47 0.9500 . ?
C11 H7 0.9500 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C36 H43 0.9500 . ?
C40 H46 0.9500 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C18 H19 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C15 H10 0.9800 . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 94.58(10) . . ?
C1 Fe1 C3 90.15(9) . . ?
C2 Fe1 C3 151.16(10) . . ?
C1 Fe1 C4 99.75(9) . . ?
C2 Fe1 C4 111.82(10) . . ?
C3 Fe1 C4 39.42(8) . . ?
C1 Fe1 C7 117.41(9) . . ?
C2 Fe1 C7 148.00(10) . . ?
C3 Fe1 C7 39.05(8) . . ?
C4 Fe1 C7 65.68(9) . . ?
C1 Fe1 C5 136.51(9) . . ?
C2 Fe1 C5 92.52(10) . . ?
C3 Fe1 C5 65.40(9) . . ?
C4 Fe1 C5 38.79(8) . . ?
C7 Fe1 C5 65.30(9) . . ?
C1 Fe1 C6 154.84(9) . . ?
C2 Fe1 C6 109.65(10) . . ?
C3 Fe1 C6 65.39(9) . . ?
C4 Fe1 C6 65.53(9) . . ?
C7 Fe1 C6 38.80(8) . . ?
C5 Fe1 C6 39.15(8) . . ?
C1 Fe1 Si1 92.70(7) . . ?
C2 Fe1 Si1 89.90(7) . . ?
C3 Fe1 Si1 118.32(7) . . ?
C4 Fe1 Si1 153.74(6) . . ?
C7 Fe1 Si1 88.07(6) . . ?
C5 Fe1 Si1 130.20(6) . . ?
C6 Fe1 Si1 93.99(6) . . ?
N2 P1 C32 104.87(8) . . ?
N2 P1 C38 104.76(8) . . ?
C32 P1 C38 101.58(9) . . ?
N1 Si1 N2 109.53(8) . . ?
N1 Si1 Fe1 128.10(7) . . ?
N2 Si1 Fe1 122.35(6) . . ?
C8 N1 Si1 138.36(15) . . ?
C20 N2 Si1 117.58(11) . . ?
C20 N2 P1 124.39(12) . . ?
Si1 N2 P1 118.00(9) . . ?
N1 C8 C13 119.93(18) . . ?
N1 C8 C9 120.48(18) . . ?
C13 C8 C9 119.53(18) . . ?
C24 C25 C20 117.56(18) . . ?
C24 C25 C29 118.39(18) . . ?
C20 C25 C29 124.04(18) . . ?
C25 C20 C21 121.04(18) . . ?
C25 C20 N2 122.03(16) . . ?
C21 C20 N2 116.92(16) . . ?
C39 C38 C43 117.66(19) . . ?
C39 C38 P1 125.25(16) . . ?
C43 C38 P1 116.80(16) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 C14 121.6(2) . . ?
C8 C9 C14 119.65(18) . . ?
C21 C26 C27 111.00(17) . . ?
C21 C26 C28 113.21(18) . . ?
C27 C26 C28 110.58(18) . . ?
C21 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C22 C21 C20 118.24(18) . . ?
C22 C21 C26 119.71(18) . . ?
C20 C21 C26 122.04(17) . . ?
C33 C32 C37 118.24(19) . . ?
C33 C32 P1 124.95(15) . . ?
C37 C32 P1 116.81(17) . . ?
C12 C13 C8 118.9(2) . . ?
C12 C13 C17 120.2(2) . . ?
C8 C13 C17 120.85(18) . . ?
C42 C43 C38 121.1(2) . . ?
C42 C43 H49 119.4 . . ?
C38 C43 H49 119.4 . . ?
C25 C29 C30 111.23(16) . . ?
C25 C29 C31 111.82(17) . . ?
C30 C29 C31 109.87(17) . . ?
C25 C29 H33 107.9 . . ?
C30 C29 H33 107.9 . . ?
C31 C29 H33 107.9 . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H40 119.4 . . ?
C32 C33 H40 119.4 . . ?
O2 C2 Fe1 176.7(2) . . ?
C23 C24 C25 121.9(2) . . ?
C23 C24 H25 119.0 . . ?
C25 C24 H25 119.0 . . ?
C6 C7 C3 108.2(2) . . ?
C6 C7 Fe1 70.70(12) . . ?
C3 C7 Fe1 70.07(12) . . ?
C6 C7 H5 125.9 . . ?
C3 C7 H5 125.9 . . ?
Fe1 C7 H5 124.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H41 119.9 . . ?
C35 C34 H41 119.9 . . ?
C4 C5 C6 108.4(2) . . ?
C4 C5 Fe1 70.44(13) . . ?
C6 C5 Fe1 70.42(13) . . ?
C4 C5 H3 125.8 . . ?
C6 C5 H3 125.8 . . ?
Fe1 C5 H3 124.9 . . ?
C26 C28 H30 109.5 . . ?
C26 C28 H31 109.5 . . ?
H30 C28 H31 109.5 . . ?
C26 C28 H32 109.5 . . ?
H30 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
C7 C6 C5 107.9(2) . . ?
C7 C6 Fe1 70.50(12) . . ?
C5 C6 Fe1 70.43(12) . . ?
C7 C6 H4 126.1 . . ?
C5 C6 H4 126.1 . . ?
Fe1 C6 H4 124.6 . . ?
C7 C3 C4 108.1(2) . . ?
C7 C3 Fe1 70.88(12) . . ?
C4 C3 Fe1 70.63(12) . . ?
C7 C3 H1 126.0 . . ?
C4 C3 H1 126.0 . . ?
Fe1 C3 H1 124.1 . . ?
C29 C30 H34 109.5 . . ?
C29 C30 H35 109.5 . . ?
H34 C30 H35 109.5 . . ?
C29 C30 H36 109.5 . . ?
H34 C30 H36 109.5 . . ?
H35 C30 H36 109.5 . . ?
C5 C4 C3 107.54(19) . . ?
C5 C4 Fe1 70.77(12) . . ?
C3 C4 Fe1 69.95(12) . . ?
C5 C4 H2 126.2 . . ?
C3 C4 H2 126.2 . . ?
Fe1 C4 H2 124.7 . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H28 109.5 . . ?
H27 C27 H28 109.5 . . ?
C26 C27 H29 109.5 . . ?
H27 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C23 C22 C21 121.13(19) . . ?
C23 C22 H23 119.4 . . ?
C21 C22 H23 119.4 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H24 120.0 . . ?
C22 C23 H24 120.0 . . ?
O1 C1 Fe1 175.0(2) . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H8 119.3 . . ?
C13 C12 H8 119.3 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H42 120.1 . . ?
C34 C35 H42 120.1 . . ?
C36 C37 C32 119.6(2) . . ?
C36 C37 H44 120.2 . . ?
C32 C37 H44 120.2 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H45 119.6 . . ?
C38 C39 H45 119.6 . . ?
C13 C17 C18 113.08(19) . . ?
C13 C17 C19 112.48(18) . . ?
C18 C17 C19 109.69(19) . . ?
C13 C17 H16 107.1 . . ?
C18 C17 H16 107.1 . . ?
C19 C17 H16 107.1 . . ?
C9 C14 C15 114.6(2) . . ?
C9 C14 C16 111.06(19) . . ?
C15 C14 C16 110.3(2) . . ?
C9 C14 H9 106.8 . . ?
C15 C14 H9 106.8 . . ?
C16 C14 H9 106.8 . . ?
C29 C31 H37 109.5 . . ?
C29 C31 H38 109.5 . . ?
H37 C31 H38 109.5 . . ?
C29 C31 H39 109.5 . . ?
H37 C31 H39 109.5 . . ?
H38 C31 H39 109.5 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H6 119.3 . . ?
C9 C10 H6 119.3 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H48 120.0 . . ?
C43 C42 H48 120.0 . . ?
C40 C41 C42 119.5(2) . . ?
C40 C41 H47 120.2 . . ?
C42 C41 H47 120.2 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H7 120.1 . . ?
C10 C11 H7 120.1 . . ?
C17 C19 H20 109.5 . . ?
C17 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C17 C19 H22 109.5 . . ?
H20 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H43 119.6 . . ?
C37 C36 H43 119.6 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H46 119.7 . . ?
C39 C40 H46 119.7 . . ?
C17 C18 H17 109.5 . . ?
C17 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C17 C18 H19 109.5 . . ?
H17 C18 H19 109.5 . . ?
H18 C18 H19 109.5 . . ?
C14 C16 H13 109.5 . . ?
C14 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C14 C16 H15 109.5 . . ?
H13 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C14 C15 H10 109.5 . . ?
C14 C15 H11 109.5 . . ?
H10 C15 H11 109.5 . . ?
C14 C15 H12 109.5 . . ?
H10 C15 H12 109.5 . . ?
H11 C15 H12 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
N2 Si1 N1 C8 -172.1(2) . . . . ?
Fe1 Si1 N1 C8 9.7(3) . . . . ?
N1 Si1 N2 C20 -37.82(15) . . . . ?
Fe1 Si1 N2 C20 140.54(11) . . . . ?
N1 Si1 N2 P1 144.21(9) . . . . ?
Fe1 Si1 N2 P1 -37.43(11) . . . . ?
C32 P1 N2 C20 -21.92(16) . . . . ?
C38 P1 N2 C20 84.62(15) . . . . ?
C32 P1 N2 Si1 155.90(9) . . . . ?
C38 P1 N2 Si1 -97.56(11) . . . . ?
Si1 N1 C8 C13 81.9(3) . . . . ?
Si1 N1 C8 C9 -100.7(2) . . . . ?
C24 C25 C20 C21 -3.4(3) . . . . ?
C29 C25 C20 C21 177.41(17) . . . . ?
C24 C25 C20 N2 176.10(17) . . . . ?
C29 C25 C20 N2 -3.1(3) . . . . ?
Si1 N2 C20 C25 89.45(19) . . . . ?
P1 N2 C20 C25 -92.72(19) . . . . ?
Si1 N2 C20 C21 -91.02(17) . . . . ?
P1 N2 C20 C21 86.81(19) . . . . ?
N2 P1 C38 C39 -124.71(18) . . . . ?
C32 P1 C38 C39 -15.8(2) . . . . ?
N2 P1 C38 C43 61.61(17) . . . . ?
C32 P1 C38 C43 170.57(16) . . . . ?
N1 C8 C9 C10 176.31(19) . . . . ?
C13 C8 C9 C10 -6.3(3) . . . . ?
N1 C8 C9 C14 -5.7(3) . . . . ?
C13 C8 C9 C14 171.68(19) . . . . ?
C25 C20 C21 C22 2.1(3) . . . . ?
N2 C20 C21 C22 -177.46(17) . . . . ?
C25 C20 C21 C26 -176.90(17) . . . . ?
N2 C20 C21 C26 3.6(3) . . . . ?
C27 C26 C21 C22 -80.9(2) . . . . ?
C28 C26 C21 C22 44.2(3) . . . . ?
C27 C26 C21 C20 98.1(2) . . . . ?
C28 C26 C21 C20 -136.86(19) . . . . ?
N2 P1 C32 C33 50.54(19) . . . . ?
C38 P1 C32 C33 -58.33(18) . . . . ?
N2 P1 C32 C37 -129.88(16) . . . . ?
C38 P1 C32 C37 121.24(16) . . . . ?
N1 C8 C13 C12 -175.99(19) . . . . ?
C9 C8 C13 C12 6.6(3) . . . . ?
N1 C8 C13 C17 5.3(3) . . . . ?
C9 C8 C13 C17 -172.14(19) . . . . ?
C39 C38 C43 C42 3.5(3) . . . . ?
P1 C38 C43 C42 177.71(17) . . . . ?
C24 C25 C29 C30 62.0(2) . . . . ?
C20 C25 C29 C30 -118.8(2) . . . . ?
C24 C25 C29 C31 -61.3(2) . . . . ?
C20 C25 C29 C31 117.9(2) . . . . ?
C37 C32 C33 C34 2.2(3) . . . . ?
P1 C32 C33 C34 -178.27(15) . . . . ?
C20 C25 C24 C23 2.2(3) . . . . ?
C29 C25 C24 C23 -178.61(19) . . . . ?
C32 C33 C34 C35 -1.7(3) . . . . ?
C3 C7 C6 C5 -0.5(2) . . . . ?
Fe1 C7 C6 C5 -60.82(15) . . . . ?
C3 C7 C6 Fe1 60.34(15) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
Fe1 C5 C6 C7 60.86(15) . . . . ?
C4 C5 C6 Fe1 -60.50(15) . . . . ?
C6 C7 C3 C4 0.4(2) . . . . ?
Fe1 C7 C3 C4 61.15(15) . . . . ?
C6 C7 C3 Fe1 -60.74(15) . . . . ?
C6 C5 C4 C3 -0.1(2) . . . . ?
Fe1 C5 C4 C3 -60.59(15) . . . . ?
C6 C5 C4 Fe1 60.49(15) . . . . ?
C7 C3 C4 C5 -0.2(2) . . . . ?
Fe1 C3 C4 C5 61.12(15) . . . . ?
C7 C3 C4 Fe1 -61.32(15) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C26 C21 C22 C23 179.63(19) . . . . ?
C25 C24 C23 C22 0.4(3) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C8 C13 C12 C11 -2.3(3) . . . . ?
C17 C13 C12 C11 176.5(2) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C33 C32 C37 C36 -1.2(3) . . . . ?
P1 C32 C37 C36 179.23(18) . . . . ?
C43 C38 C39 C40 -2.4(3) . . . . ?
P1 C38 C39 C40 -176.00(18) . . . . ?
C12 C13 C17 C18 72.8(3) . . . . ?
C8 C13 C17 C18 -108.4(2) . . . . ?
C12 C13 C17 C19 -52.1(3) . . . . ?
C8 C13 C17 C19 126.6(2) . . . . ?
C10 C9 C14 C15 -18.2(3) . . . . ?
C8 C9 C14 C15 163.9(2) . . . . ?
C10 C9 C14 C16 107.6(2) . . . . ?
C8 C9 C14 C16 -70.4(3) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C14 C9 C10 C11 -176.3(2) . . . . ?
C38 C43 C42 C41 -1.6(4) . . . . ?
C43 C42 C41 C40 -1.6(4) . . . . ?
C13 C12 C11 C10 -2.4(4) . . . . ?
C9 C10 C11 C12 2.7(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C32 C37 C36 C35 -0.2(4) . . . . ?
C42 C41 C40 C39 2.8(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_535
_database_code_depnum_ccdc_archive 'CCDC 2082217'
loop_
_audit_author_name
_audit_author_address
'Norio Nakata'
;Saitama University
Japan
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H45 Cl2 N2 P Si'
_chemical_formula_sum            'C36 H45 Cl2 N2 P Si'
_chemical_formula_weight         635.70

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.5282(8)
_cell_length_b                   37.197(3)
_cell_length_c                   17.9830(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.1270(10)
_cell_angle_gamma                90
_cell_volume                     6858.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8504
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.33

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.298
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            34429
_diffrn_reflns_av_unetI/netI     0.1624
_diffrn_reflns_av_R_equivalents  0.2172
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.095
_diffrn_reflns_theta_max         25.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12557
_reflns_number_gt                8835
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_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)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12557
_refine_ls_number_parameters     781
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_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
P2 P 0.52625(7) 0.74478(2) 0.33666(4) 0.01279(19) Uani 1 1 d . . . . .
P1 P 0.73208(7) 0.50111(2) 0.22194(4) 0.01342(19) Uani 1 1 d . . . . .
Cl2 Cl 0.78681(9) 0.60441(2) 0.34169(5) 0.0295(2) Uani 1 1 d . . . . .
Cl4 Cl 0.56355(9) 0.84087(2) 0.48173(5) 0.0306(2) Uani 1 1 d . . . . .
Cl1 Cl 0.62262(9) 0.54333(3) 0.38995(5) 0.0322(2) Uani 1 1 d . . . . .
Si1 Si 0.77895(8) 0.54603(3) 0.33678(5) 0.0169(2) Uani 1 1 d . . . . .
H1 H 0.894(3) 0.5478(9) 0.3831(17) 0.020(9) Uiso 1 1 d . . . . .
Si2 Si 0.56105(9) 0.78203(3) 0.46235(5) 0.0177(2) Uani 1 1 d . . . . .
H46 H 0.671(2) 0.7793(7) 0.5129(14) 0.001(7) Uiso 1 1 d . . . . .
Cl3 Cl 0.39783(9) 0.77543(3) 0.50871(5) 0.0369(3) Uani 1 1 d . . . . .
N3 N 0.5617(2) 0.73373(7) 0.42552(14) 0.0148(6) Uani 1 1 d . . . . .
N4 N 0.5366(2) 0.78764(7) 0.36156(13) 0.0142(6) Uani 1 1 d . . . . .
N2 N 0.7432(2) 0.54528(7) 0.23386(14) 0.0148(6) Uani 1 1 d . . . . .
N1 N 0.7779(2) 0.49507(7) 0.31196(13) 0.0147(6) Uani 1 1 d . . . . .
C6 C 0.7378(3) 0.44452(9) 0.39385(17) 0.0171(7) Uani 1 1 d . . . . .
C25 C 0.7520(3) 0.57253(9) 0.17800(16) 0.0152(7) Uani 1 1 d . . . . .
C1 C 0.8254(3) 0.46572(9) 0.36364(16) 0.0146(7) Uani 1 1 d . . . . .
C55 C 0.3675(3) 0.73079(9) 0.28412(17) 0.0167(7) Uani 1 1 d . . . . .
C13 C 0.8273(3) 0.48151(9) 0.16096(17) 0.0167(7) Uani 1 1 d . . . . .
C30 C 0.6387(3) 0.58899(9) 0.13500(17) 0.0187(7) Uani 1 1 d . . . . .
C2 C 0.9618(3) 0.46038(9) 0.38883(17) 0.0159(7) Uani 1 1 d . . . . .
C49 C 0.6318(3) 0.73053(9) 0.27673(16) 0.0142(7) Uani 1 1 d . . . . .
C61 C 0.5529(3) 0.81735(9) 0.31326(17) 0.0180(7) Uani 1 1 d . . . . .
C42 C 0.5105(3) 0.67519(9) 0.47439(17) 0.0204(8) Uani 1 1 d . . . . .
C37 C 0.6032(3) 0.69982(9) 0.46015(17) 0.0151(7) Uani 1 1 d . U . . .
C66 C 0.4427(3) 0.83372(10) 0.26776(18) 0.0213(8) Uani 1 1 d . . . . .
C60 C 0.3526(3) 0.70983(10) 0.21833(17) 0.0205(8) Uani 1 1 d . . . . .
H73 H 0.426850 0.704167 0.198896 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7368(3) 0.69123(10) 0.47948(17) 0.0198(7) Uani 1 1 d . . . . .
C50 C 0.6470(3) 0.75147(9) 0.21516(17) 0.0188(7) Uani 1 1 d . . . . .
H64 H 0.611550 0.775056 0.208855 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7880(3) 0.41854(9) 0.44905(18) 0.0202(7) Uani 1 1 d . . . . .
H4 H 0.729137 0.404040 0.468873 0.024 Uiso 1 1 calc R U . . .
C52 C 0.7608(3) 0.70369(10) 0.17010(18) 0.0221(8) Uani 1 1 d . . . . .
H66 H 0.805522 0.694489 0.133892 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4627(3) 0.49545(9) 0.20626(18) 0.0203(8) Uani 1 1 d . . . . .
H28 H 0.474490 0.511784 0.247873 0.024 Uiso 1 1 calc R U . . .
C7 C 1.0640(3) 0.48170(10) 0.35954(18) 0.0205(8) Uani 1 1 d . . . . .
H5 H 1.017364 0.497854 0.317711 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5698(3) 0.48501(9) 0.17715(17) 0.0184(7) Uani 1 1 d . . . . .
C54 C 0.6791(3) 0.69561(10) 0.28333(17) 0.0211(8) Uani 1 1 d . . . . .
H68 H 0.667630 0.680772 0.324297 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9206(3) 0.41335(10) 0.47559(17) 0.0216(8) Uani 1 1 d . . . . .
H3 H 0.952784 0.395756 0.513484 0.026 Uiso 1 1 calc R U . . .
C3 C 1.0053(3) 0.43429(10) 0.44582(17) 0.0204(8) Uani 1 1 d . . . . .
H2 H 1.096435 0.431006 0.464473 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8757(3) 0.58305(9) 0.16814(18) 0.0204(8) Uani 1 1 d . . . . .
C27 C 0.8820(3) 0.60748(10) 0.11074(19) 0.0260(8) Uani 1 1 d . . . . .
H29 H 0.964781 0.614093 0.102413 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5533(3) 0.64167(10) 0.50298(19) 0.0263(8) Uani 1 1 d . . . . .
H49 H 0.491358 0.624473 0.511400 0.032 Uiso 1 1 calc R U . . .
C56 C 0.2561(3) 0.73915(10) 0.31154(19) 0.0222(8) Uani 1 1 d . . . . .
H69 H 0.264072 0.753209 0.356468 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5911(3) 0.44926(10) 0.37027(18) 0.0202(8) Uani 1 1 d . . . . .
H12 H 0.573475 0.471070 0.337005 0.024 Uiso 1 1 calc R U . . .
C51 C 0.7135(3) 0.73800(10) 0.16314(18) 0.0216(8) Uani 1 1 d . . . . .
H65 H 0.726320 0.752720 0.122307 0.026 Uiso 1 1 calc R U . . .
C46 C 0.3663(3) 0.68334(9) 0.46180(18) 0.0204(8) Uani 1 1 d . . . . .
H57 H 0.352204 0.708193 0.440329 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8273(3) 0.49623(10) 0.08965(18) 0.0225(8) Uani 1 1 d . . . . .
H19 H 0.792171 0.519496 0.076391 0.027 Uiso 1 1 calc R U . . .
C62 C 0.6799(3) 0.82817(10) 0.31117(19) 0.0228(8) Uani 1 1 d . . . . .
C70 C 0.3059(3) 0.82726(10) 0.27852(19) 0.0254(8) Uani 1 1 d . . . . .
H84 H 0.311590 0.807407 0.316629 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5040(3) 0.58249(10) 0.15009(18) 0.0232(8) Uani 1 1 d . . . . .
H39 H 0.513696 0.564470 0.192276 0.028 Uiso 1 1 calc R U . . .
C29 C 0.6510(3) 0.61367(10) 0.07892(18) 0.0253(8) Uani 1 1 d . . . . .
H31 H 0.574847 0.624747 0.049266 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7741(3) 0.65753(11) 0.50907(19) 0.0275(9) Uani 1 1 d . . . . .
H47 H 0.864101 0.651483 0.522426 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3403(3) 0.48206(11) 0.1746(2) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.268056 0.489749 0.194031 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5312(3) 0.45583(11) 0.43906(19) 0.0274(8) Uani 1 1 d . . . . .
H13 H 0.547838 0.434999 0.473273 0.041 Uiso 1 1 calc R U . . .
H14 H 0.436876 0.459379 0.421452 0.041 Uiso 1 1 calc R U . . .
H15 H 0.570431 0.477307 0.466521 0.041 Uiso 1 1 calc R U . . .
C53 C 0.7435(3) 0.68250(10) 0.22957(18) 0.0245(8) Uani 1 1 d . . . . .
H67 H 0.775954 0.658578 0.233983 0.029 Uiso 1 1 calc R U . . .
C59 C 0.2316(3) 0.69721(10) 0.18109(19) 0.0248(8) Uani 1 1 d . . . . .
H72 H 0.223303 0.682493 0.137070 0.030 Uiso 1 1 calc R U . . .
C57 C 0.1352(3) 0.72690(11) 0.2731(2) 0.0302(9) Uani 1 1 d . . . . .
H70 H 0.060050 0.732844 0.291466 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8427(3) 0.71781(11) 0.47223(19) 0.0273(9) Uani 1 1 d . . . . .
H50 H 0.800284 0.738263 0.439797 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7708(4) 0.62245(10) 0.06533(19) 0.0283(9) Uani 1 1 d . . . . .
H30 H 0.776929 0.638569 0.025322 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0033(3) 0.57051(11) 0.2199(2) 0.0287(9) Uani 1 1 d . . . . .
H32 H 0.983014 0.552555 0.256962 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6834(4) 0.63266(11) 0.5195(2) 0.0317(9) Uani 1 1 d . . . . .
H48 H 0.710360 0.609321 0.537990 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5270(3) 0.41693(10) 0.3223(2) 0.0301(9) Uani 1 1 d . . . . .
H16 H 0.559803 0.415286 0.275611 0.045 Uiso 1 1 calc R U . . .
H17 H 0.432152 0.420197 0.308831 0.045 Uiso 1 1 calc R U . . .
H18 H 0.548302 0.394787 0.352047 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8786(3) 0.44728(10) 0.17923(19) 0.0280(9) Uani 1 1 d . . . . .
H23 H 0.878259 0.437275 0.227790 0.034 Uiso 1 1 calc R U . . .
C8 C 1.1465(3) 0.50529(11) 0.4223(2) 0.0311(9) Uani 1 1 d . . . . .
H6 H 1.088886 0.519842 0.446027 0.047 Uiso 1 1 calc R U . . .
H7 H 1.202104 0.521149 0.399882 0.047 Uiso 1 1 calc R U . . .
H8 H 1.201168 0.489958 0.461050 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5484(3) 0.46108(11) 0.11634(19) 0.0300(9) Uani 1 1 d . . . . .
H24 H 0.619246 0.454167 0.094905 0.036 Uiso 1 1 calc R U . . .
C63 C 0.6934(4) 0.85333(10) 0.2565(2) 0.0313(9) Uani 1 1 d . . . . .
H74 H 0.778214 0.860928 0.253493 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1531(3) 0.45664(11) 0.3261(2) 0.0310(9) Uani 1 1 d . . . . .
H9 H 1.195837 0.439540 0.365330 0.047 Uiso 1 1 calc R U . . .
H10 H 1.219349 0.470944 0.309123 0.047 Uiso 1 1 calc R U . . .
H11 H 1.100757 0.443461 0.282581 0.047 Uiso 1 1 calc R U . . .
C65 C 0.4631(4) 0.85829(10) 0.2138(2) 0.0305(9) Uani 1 1 d . . . . .
H76 H 0.390061 0.869134 0.180572 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8792(3) 0.47647(11) 0.03851(19) 0.0304(9) Uani 1 1 d . . . . .
H20 H 0.879404 0.486352 -0.010168 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3241(3) 0.68328(11) 0.5385(2) 0.0300(9) Uani 1 1 d . . . . .
H58 H 0.327828 0.658696 0.558434 0.045 Uiso 1 1 calc R U . . .
H59 H 0.234795 0.692429 0.530659 0.045 Uiso 1 1 calc R U . . .
H60 H 0.383011 0.698689 0.575075 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9309(3) 0.44240(11) 0.0571(2) 0.0321(10) Uani 1 1 d . . . . .
H21 H 0.966831 0.429237 0.021474 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4090(3) 0.56686(12) 0.0801(2) 0.0355(10) Uani 1 1 d . . . . .
H43 H 0.394698 0.584431 0.038437 0.053 Uiso 1 1 calc R U . . .
H44 H 0.325774 0.561367 0.093299 0.053 Uiso 1 1 calc R U . . .
H45 H 0.445851 0.544798 0.063902 0.053 Uiso 1 1 calc R U . . .
C67 C 0.8025(3) 0.81477(11) 0.3665(2) 0.0320(9) Uani 1 1 d . . . . .
H77 H 0.774977 0.795754 0.398862 0.038 Uiso 1 1 calc R U . . .
C58 C 0.1222(3) 0.70604(11) 0.2080(2) 0.0307(9) Uani 1 1 d . . . . .
H71 H 0.038502 0.697797 0.181849 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3210(3) 0.45784(12) 0.1157(2) 0.0343(10) Uani 1 1 d . . . . .
H26 H 0.236295 0.448495 0.095114 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9299(3) 0.42770(11) 0.1279(2) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.964349 0.404340 0.140884 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5871(4) 0.86739(11) 0.2070(2) 0.0365(10) Uani 1 1 d . . . . .
H75 H 0.598517 0.883434 0.167976 0.044 Uiso 1 1 calc R U . . .
C48 C 0.2832(3) 0.65779(11) 0.4037(2) 0.0328(9) Uani 1 1 d . . . . .
H61 H 0.309156 0.659730 0.354897 0.049 Uiso 1 1 calc R U . . .
H62 H 0.190991 0.664258 0.396568 0.049 Uiso 1 1 calc R U . . .
H63 H 0.296316 0.633045 0.422610 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4253(3) 0.44709(13) 0.0863(2) 0.0411(11) Uani 1 1 d . . . . .
H25 H 0.412852 0.430171 0.045726 0.049 Uiso 1 1 calc R U . . .
C72 C 0.2105(4) 0.81504(12) 0.2055(2) 0.0417(11) Uani 1 1 d . . . . .
H88 H 0.196155 0.834717 0.168320 0.063 Uiso 1 1 calc R U . . .
H89 H 0.127394 0.808288 0.217436 0.063 Uiso 1 1 calc R U . . .
H90 H 0.246972 0.794269 0.184036 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4496(4) 0.61719(12) 0.1772(2) 0.0404(10) Uani 1 1 d . . . . .
H40 H 0.510671 0.626259 0.222795 0.061 Uiso 1 1 calc R U . . .
H41 H 0.365276 0.612144 0.189495 0.061 Uiso 1 1 calc R U . . .
H42 H 0.437961 0.635289 0.136628 0.061 Uiso 1 1 calc R U . . .
C45 C 0.9470(3) 0.70204(14) 0.4350(2) 0.0433(11) Uani 1 1 d . . . . .
H54 H 0.994029 0.682944 0.467524 0.065 Uiso 1 1 calc R U . . .
H55 H 1.008335 0.720989 0.428682 0.065 Uiso 1 1 calc R U . . .
H56 H 0.905492 0.692075 0.384938 0.065 Uiso 1 1 calc R U . . .
C32 C 1.0758(4) 0.60265(13) 0.2651(2) 0.0469(12) Uani 1 1 d . . . . .
H33 H 1.103014 0.619434 0.229729 0.070 Uiso 1 1 calc R U . . .
H34 H 1.152776 0.593888 0.302091 0.070 Uiso 1 1 calc R U . . .
H35 H 1.017486 0.614981 0.292226 0.070 Uiso 1 1 calc R U . . .
C44 C 0.9080(4) 0.73291(12) 0.5508(2) 0.0382(10) Uani 1 1 d . . . . .
H51 H 0.841847 0.743987 0.573982 0.057 Uiso 1 1 calc R U . . .
H52 H 0.972720 0.751020 0.545122 0.057 Uiso 1 1 calc R U . . .
H53 H 0.951204 0.713381 0.583589 0.057 Uiso 1 1 calc R U . . .
C71 C 0.2562(4) 0.86061(12) 0.3130(3) 0.0463(11) Uani 1 1 d . . . . .
H85 H 0.313915 0.865876 0.362701 0.069 Uiso 1 1 calc R U . . .
H86 H 0.167681 0.856145 0.319535 0.069 Uiso 1 1 calc R U . . .
H87 H 0.255250 0.881152 0.278728 0.069 Uiso 1 1 calc R U . . .
C69 C 0.9033(4) 0.79788(14) 0.3277(3) 0.0557(14) Uani 1 1 d . . . . .
H81 H 0.865941 0.776418 0.299350 0.084 Uiso 1 1 calc R U . . .
H82 H 0.980986 0.791139 0.366511 0.084 Uiso 1 1 calc R U . . .
H83 H 0.927431 0.815275 0.292347 0.084 Uiso 1 1 calc R U . . .
C33 C 1.0939(4) 0.55291(13) 0.1748(3) 0.0524(13) Uani 1 1 d . . . . .
H36 H 1.052001 0.531343 0.148949 0.079 Uiso 1 1 calc R U . . .
H37 H 1.176104 0.546223 0.209785 0.079 Uiso 1 1 calc R U . . .
H38 H 1.111446 0.569912 0.136694 0.079 Uiso 1 1 calc R U . . .
C68 C 0.8662(4) 0.84477(14) 0.4196(3) 0.0577(14) Uani 1 1 d . . . . .
H78 H 0.896782 0.863598 0.389732 0.086 Uiso 1 1 calc R U . . .
H79 H 0.940365 0.835075 0.457343 0.086 Uiso 1 1 calc R U . . .
H80 H 0.802472 0.854961 0.445814 0.086 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
P2 N3 1.610(2) . ?
P2 N4 1.653(3) . ?
P2 C49 1.795(3) . ?
P2 C55 1.800(3) . ?
P2 Si2 2.6051(12) . ?
P1 N1 1.597(2) . ?
P1 N2 1.658(3) . ?
P1 C13 1.800(3) . ?
P1 C19 1.817(3) . ?
P1 Si1 2.6148(12) . ?
Cl2 Si1 2.1743(13) . ?
Cl4 Si2 2.2155(13) . ?
Cl1 Si1 2.0852(13) . ?
Si1 N2 1.803(3) . ?
Si1 N1 1.947(3) . ?
Si1 H1 1.31(3) . ?
Si2 N4 1.784(2) . ?
Si2 N3 1.916(3) . ?
Si2 Cl3 2.0878(13) . ?
Si2 H46 1.30(2) . ?
N3 C37 1.430(4) . ?
N4 C61 1.440(4) . ?
N2 C25 1.445(4) . ?
N1 C1 1.447(4) . ?
C6 C5 1.400(4) . ?
C6 C1 1.412(4) . ?
C6 C10 1.517(4) . ?
C25 C30 1.406(4) . ?
C25 C26 1.410(4) . ?
C1 C2 1.419(4) . ?
C55 C60 1.396(4) . ?
C55 C56 1.406(4) . ?
C13 C18 1.393(5) . ?
C13 C14 1.394(5) . ?
C30 C29 1.391(5) . ?
C30 C34 1.522(5) . ?
C2 C3 1.410(5) . ?
C2 C7 1.523(4) . ?
C49 C54 1.387(5) . ?
C49 C50 1.392(4) . ?
C61 C66 1.398(4) . ?
C61 C62 1.406(5) . ?
C42 C41 1.385(5) . ?
C42 C37 1.404(5) . ?
C42 C46 1.514(5) . ?
C37 C38 1.407(4) . ?
C66 C65 1.385(5) . ?
C66 C70 1.515(5) . ?
C60 C59 1.380(4) . ?
C60 H73 0.9500 . ?
C38 C39 1.383(5) . ?
C38 C43 1.517(5) . ?
C50 C51 1.383(5) . ?
C50 H64 0.9500 . ?
C5 C4 1.383(4) . ?
C5 H4 0.9500 . ?
C52 C53 1.373(5) . ?
C52 C51 1.365(5) . ?
C52 H66 0.9500 . ?
C24 C23 1.378(5) . ?
C24 C19 1.402(5) . ?
C24 H28 0.9500 . ?
C7 C8 1.534(5) . ?
C7 C9 1.538(5) . ?
C7 H5 1.0000 . ?
C19 C20 1.388(5) . ?
C54 C53 1.389(5) . ?
C54 H68 0.9500 . ?
C4 C3 1.380(5) . ?
C4 H3 0.9500 . ?
C3 H2 0.9500 . ?
C26 C27 1.388(5) . ?
C26 C31 1.523(4) . ?
C27 C28 1.383(5) . ?
C27 H29 0.9500 . ?
C41 C40 1.375(5) . ?
C41 H49 0.9500 . ?
C56 C57 1.381(5) . ?
C56 H69 0.9500 . ?
C10 C12 1.543(5) . ?
C10 C11 1.530(5) . ?
C10 H12 1.0000 . ?
C51 H65 0.9500 . ?
C46 C48 1.531(5) . ?
C46 C47 1.542(5) . ?
C46 H57 1.0000 . ?
C14 C15 1.383(5) . ?
C14 H19 0.9500 . ?
C62 C63 1.387(5) . ?
C62 C67 1.523(5) . ?
C70 C72 1.530(5) . ?
C70 C71 1.531(6) . ?
C70 H84 1.0000 . ?
C34 C35 1.536(5) . ?
C34 C36 1.533(4) . ?
C34 H39 1.0000 . ?
C29 C28 1.377(5) . ?
C29 H31 0.9500 . ?
C39 C40 1.372(5) . ?
C39 H47 0.9500 . ?
C23 C22 1.371(5) . ?
C23 H27 0.9500 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C11 H15 0.9800 . ?
C53 H67 0.9500 . ?
C59 C58 1.387(5) . ?
C59 H72 0.9500 . ?
C57 C58 1.385(5) . ?
C57 H70 0.9500 . ?
C43 C44 1.531(5) . ?
C43 C45 1.527(5) . ?
C43 H50 1.0000 . ?
C28 H30 0.9500 . ?
C31 C32 1.546(5) . ?
C31 C33 1.533(6) . ?
C31 H32 1.0000 . ?
C40 H48 0.9500 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C12 H18 0.9800 . ?
C18 C17 1.379(5) . ?
C18 H23 0.9500 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
C20 C21 1.386(5) . ?
C20 H24 0.9500 . ?
C63 C64 1.366(5) . ?
C63 H74 0.9500 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C65 C64 1.380(6) . ?
C65 H76 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H20 0.9500 . ?
C47 H58 0.9800 . ?
C47 H59 0.9800 . ?
C47 H60 0.9800 . ?
C16 C17 1.388(5) . ?
C16 H21 0.9500 . ?
C36 H43 0.9800 . ?
C36 H44 0.9800 . ?
C36 H45 0.9800 . ?
C67 C69 1.531(6) . ?
C67 C68 1.522(6) . ?
C67 H77 1.0000 . ?
C58 H71 0.9500 . ?
C22 C21 1.382(5) . ?
C22 H26 0.9500 . ?
C17 H22 0.9500 . ?
C64 H75 0.9500 . ?
C48 H61 0.9800 . ?
C48 H62 0.9800 . ?
C48 H63 0.9800 . ?
C21 H25 0.9500 . ?
C72 H88 0.9800 . ?
C72 H89 0.9800 . ?
C72 H90 0.9800 . ?
C35 H40 0.9800 . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C45 H54 0.9800 . ?
C45 H55 0.9800 . ?
C45 H56 0.9800 . ?
C32 H33 0.9800 . ?
C32 H34 0.9800 . ?
C32 H35 0.9800 . ?
C44 H51 0.9800 . ?
C44 H52 0.9800 . ?
C44 H53 0.9800 . ?
C71 H85 0.9800 . ?
C71 H86 0.9800 . ?
C71 H87 0.9800 . ?
C69 H81 0.9800 . ?
C69 H82 0.9800 . ?
C69 H83 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C33 H38 0.9800 . ?
C68 H78 0.9800 . ?
C68 H79 0.9800 . ?
C68 H80 0.9800 . ?

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
N3 P2 N4 89.51(13) . . ?
N3 P2 C49 119.00(14) . . ?
N4 P2 C49 115.85(15) . . ?
N3 P2 C55 115.20(14) . . ?
N4 P2 C55 114.65(14) . . ?
C49 P2 C55 103.13(14) . . ?
N3 P2 Si2 47.11(10) . . ?
N4 P2 Si2 42.64(9) . . ?
C49 P2 Si2 133.93(10) . . ?
C55 P2 Si2 122.69(11) . . ?
N1 P1 N2 90.69(13) . . ?
N1 P1 C13 118.63(14) . . ?
N2 P1 C13 116.59(15) . . ?
N1 P1 C19 116.12(14) . . ?
N2 P1 C19 114.57(14) . . ?
C13 P1 C19 101.19(14) . . ?
N1 P1 Si1 47.91(10) . . ?
N2 P1 Si1 43.06(9) . . ?
C13 P1 Si1 135.15(10) . . ?
C19 P1 Si1 123.41(12) . . ?
N2 Si1 N1 76.15(11) . . ?
N2 Si1 Cl1 117.88(9) . . ?
N1 Si1 Cl1 95.40(9) . . ?
N2 Si1 Cl2 93.11(10) . . ?
N1 Si1 Cl2 168.52(9) . . ?
Cl1 Si1 Cl2 93.22(5) . . ?
N2 Si1 P1 38.88(9) . . ?
N1 Si1 P1 37.49(7) . . ?
Cl1 Si1 P1 107.72(5) . . ?
Cl2 Si1 P1 131.99(5) . . ?
N2 Si1 H1 126.9(14) . . ?
N1 Si1 H1 98.6(14) . . ?
Cl1 Si1 H1 115.2(14) . . ?
Cl2 Si1 H1 84.5(14) . . ?
P1 Si1 H1 121.0(14) . . ?
N4 Si2 N3 76.67(12) . . ?
N4 Si2 Cl3 118.50(9) . . ?
N3 Si2 Cl3 95.50(9) . . ?
N4 Si2 Cl4 92.18(10) . . ?
N3 Si2 Cl4 168.58(9) . . ?
Cl3 Si2 Cl4 91.99(5) . . ?
N4 Si2 P2 38.86(9) . . ?
N3 Si2 P2 38.00(8) . . ?
Cl3 Si2 P2 108.51(5) . . ?
Cl4 Si2 P2 131.01(5) . . ?
N4 Si2 H46 128.3(12) . . ?
N3 Si2 H46 95.4(12) . . ?
Cl3 Si2 H46 113.0(12) . . ?
Cl4 Si2 H46 89.5(12) . . ?
P2 Si2 H46 119.5(12) . . ?
C37 N3 P2 129.5(2) . . ?
C37 N3 Si2 134.53(19) . . ?
P2 N3 Si2 94.90(13) . . ?
C61 N4 P2 125.9(2) . . ?
C61 N4 Si2 133.9(2) . . ?
P2 N4 Si2 98.50(13) . . ?
C25 N2 P1 128.3(2) . . ?
C25 N2 Si1 132.2(2) . . ?
P1 N2 Si1 98.06(13) . . ?
C1 N1 P1 137.6(2) . . ?
C1 N1 Si1 127.17(19) . . ?
P1 N1 Si1 94.60(13) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C10 118.3(3) . . ?
C1 C6 C10 122.7(3) . . ?
C30 C25 C26 120.2(3) . . ?
C30 C25 N2 120.5(3) . . ?
C26 C25 N2 119.3(3) . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 N1 120.5(3) . . ?
C2 C1 N1 119.2(3) . . ?
C60 C55 C56 118.6(3) . . ?
C60 C55 P2 121.2(3) . . ?
C56 C55 P2 120.0(2) . . ?
C18 C13 C14 119.7(3) . . ?
C18 C13 P1 117.8(3) . . ?
C14 C13 P1 121.2(3) . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C34 118.5(3) . . ?
C25 C30 C34 122.7(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C7 118.2(3) . . ?
C1 C2 C7 124.0(3) . . ?
C54 C49 C50 119.2(3) . . ?
C54 C49 P2 119.0(3) . . ?
C50 C49 P2 120.7(2) . . ?
C66 C61 C62 121.9(3) . . ?
C66 C61 N4 119.4(3) . . ?
C62 C61 N4 118.7(3) . . ?
C41 C42 C37 118.3(3) . . ?
C41 C42 C46 117.8(3) . . ?
C37 C42 C46 123.9(3) . . ?
C42 C37 C38 120.3(3) . . ?
C42 C37 N3 119.9(3) . . ?
C38 C37 N3 119.8(3) . . ?
C65 C66 C61 117.2(3) . . ?
C65 C66 C70 119.8(3) . . ?
C61 C66 C70 122.9(3) . . ?
C59 C60 C55 121.0(3) . . ?
C59 C60 H73 119.5 . . ?
C55 C60 H73 119.5 . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C43 118.3(3) . . ?
C37 C38 C43 122.9(3) . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H64 119.9 . . ?
C49 C50 H64 119.9 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H4 119.0 . . ?
C6 C5 H4 119.0 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H66 120.1 . . ?
C51 C52 H66 120.1 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H28 119.9 . . ?
C19 C24 H28 119.9 . . ?
C2 C7 C8 111.7(3) . . ?
C2 C7 C9 111.1(3) . . ?
C8 C7 C9 109.9(3) . . ?
C2 C7 H5 108.0 . . ?
C8 C7 H5 108.0 . . ?
C9 C7 H5 108.0 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 P1 121.9(3) . . ?
C24 C19 P1 119.9(2) . . ?
C53 C54 C49 119.5(3) . . ?
C53 C54 H68 120.3 . . ?
C49 C54 H68 120.3 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H3 120.7 . . ?
C5 C4 H3 120.7 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H2 118.7 . . ?
C2 C3 H2 118.7 . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 C31 118.1(3) . . ?
C25 C26 C31 123.4(3) . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H29 119.1 . . ?
C26 C27 H29 119.1 . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H49 119.2 . . ?
C42 C41 H49 119.2 . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H69 120.0 . . ?
C55 C56 H69 120.0 . . ?
C6 C10 C12 110.7(3) . . ?
C6 C10 C11 111.9(3) . . ?
C12 C10 C11 111.6(3) . . ?
C6 C10 H12 107.4 . . ?
C12 C10 H12 107.4 . . ?
C11 C10 H12 107.5 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H65 119.8 . . ?
C50 C51 H65 119.8 . . ?
C42 C46 C48 112.1(3) . . ?
C42 C46 C47 110.4(3) . . ?
C48 C46 C47 111.9(3) . . ?
C42 C46 H57 107.4 . . ?
C48 C46 H57 107.4 . . ?
C47 C46 H57 107.4 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H19 120.5 . . ?
C13 C14 H19 120.5 . . ?
C63 C62 C61 117.6(3) . . ?
C63 C62 C67 118.4(3) . . ?
C61 C62 C67 124.0(3) . . ?
C66 C70 C72 113.3(3) . . ?
C66 C70 C71 110.2(3) . . ?
C72 C70 C71 111.7(3) . . ?
C66 C70 H84 107.1 . . ?
C72 C70 H84 107.1 . . ?
C71 C70 H84 107.1 . . ?
C30 C34 C35 110.7(3) . . ?
C30 C34 C36 112.0(3) . . ?
C35 C34 C36 111.0(3) . . ?
C30 C34 H39 107.7 . . ?
C35 C34 H39 107.7 . . ?
C36 C34 H39 107.7 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H31 119.2 . . ?
C30 C29 H31 119.2 . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H47 119.4 . . ?
C38 C39 H47 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H27 119.4 . . ?
C24 C23 H27 119.4 . . ?
C10 C11 H13 109.5 . . ?
C10 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C10 C11 H15 109.5 . . ?
H13 C11 H15 109.5 . . ?
H14 C11 H15 109.5 . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H67 119.6 . . ?
C54 C53 H67 119.6 . . ?
C58 C59 C60 119.9(3) . . ?
C58 C59 H72 120.0 . . ?
C60 C59 H72 120.0 . . ?
C56 C57 C58 120.7(3) . . ?
C56 C57 H70 119.6 . . ?
C58 C57 H70 119.6 . . ?
C38 C43 C44 110.2(3) . . ?
C38 C43 C45 113.7(3) . . ?
C44 C43 C45 109.2(3) . . ?
C38 C43 H50 107.9 . . ?
C44 C43 H50 107.9 . . ?
C45 C43 H50 107.9 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H30 120.5 . . ?
C27 C28 H30 120.5 . . ?
C32 C31 C26 110.3(3) . . ?
C32 C31 C33 108.4(3) . . ?
C26 C31 C33 112.0(3) . . ?
C32 C31 H32 108.7 . . ?
C26 C31 H32 108.7 . . ?
C33 C31 H32 108.7 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H48 120.1 . . ?
C39 C40 H48 120.1 . . ?
C10 C12 H16 109.5 . . ?
C10 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
C10 C12 H18 109.5 . . ?
H16 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H23 119.5 . . ?
C13 C18 H23 119.5 . . ?
C7 C8 H6 109.5 . . ?
C7 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
C7 C8 H8 109.5 . . ?
H6 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H24 119.4 . . ?
C19 C20 H24 119.4 . . ?
C64 C63 C62 121.3(3) . . ?
C64 C63 H74 119.4 . . ?
C62 C63 H74 119.4 . . ?
C7 C9 H9 109.5 . . ?
C7 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C7 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
C64 C65 C66 121.6(3) . . ?
C64 C65 H76 119.2 . . ?
C66 C65 H76 119.2 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H20 119.4 . . ?
C16 C15 H20 119.4 . . ?
C46 C47 H58 109.5 . . ?
C46 C47 H59 109.5 . . ?
H58 C47 H59 109.5 . . ?
C46 C47 H60 109.5 . . ?
H58 C47 H60 109.5 . . ?
H59 C47 H60 109.5 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H21 120.2 . . ?
C17 C16 H21 120.2 . . ?
C34 C36 H43 109.5 . . ?
C34 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
C34 C36 H45 109.5 . . ?
H43 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
C62 C67 C69 114.1(3) . . ?
C62 C67 C68 110.9(4) . . ?
C69 C67 C68 109.5(3) . . ?
C62 C67 H77 107.3 . . ?
C69 C67 H77 107.3 . . ?
C68 C67 H77 107.3 . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H71 120.1 . . ?
C57 C58 H71 120.1 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H26 120.2 . . ?
C21 C22 H26 120.2 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H22 120.3 . . ?
C16 C17 H22 120.3 . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H75 120.0 . . ?
C65 C64 H75 120.0 . . ?
C46 C48 H61 109.5 . . ?
C46 C48 H62 109.5 . . ?
H61 C48 H62 109.5 . . ?
C46 C48 H63 109.5 . . ?
H61 C48 H63 109.5 . . ?
H62 C48 H63 109.5 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H25 120.1 . . ?
C20 C21 H25 120.1 . . ?
C70 C72 H88 109.5 . . ?
C70 C72 H89 109.5 . . ?
H88 C72 H89 109.5 . . ?
C70 C72 H90 109.5 . . ?
H88 C72 H90 109.5 . . ?
H89 C72 H90 109.5 . . ?
C34 C35 H40 109.5 . . ?
C34 C35 H41 109.5 . . ?
H40 C35 H41 109.5 . . ?
C34 C35 H42 109.5 . . ?
H40 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C43 C45 H54 109.5 . . ?
C43 C45 H55 109.5 . . ?
H54 C45 H55 109.5 . . ?
C43 C45 H56 109.5 . . ?
H54 C45 H56 109.5 . . ?
H55 C45 H56 109.5 . . ?
C31 C32 H33 109.5 . . ?
C31 C32 H34 109.5 . . ?
H33 C32 H34 109.5 . . ?
C31 C32 H35 109.5 . . ?
H33 C32 H35 109.5 . . ?
H34 C32 H35 109.5 . . ?
C43 C44 H51 109.5 . . ?
C43 C44 H52 109.5 . . ?
H51 C44 H52 109.5 . . ?
C43 C44 H53 109.5 . . ?
H51 C44 H53 109.5 . . ?
H52 C44 H53 109.5 . . ?
C70 C71 H85 109.5 . . ?
C70 C71 H86 109.5 . . ?
H85 C71 H86 109.5 . . ?
C70 C71 H87 109.5 . . ?
H85 C71 H87 109.5 . . ?
H86 C71 H87 109.5 . . ?
C67 C69 H81 109.5 . . ?
C67 C69 H82 109.5 . . ?
H81 C69 H82 109.5 . . ?
C67 C69 H83 109.5 . . ?
H81 C69 H83 109.5 . . ?
H82 C69 H83 109.5 . . ?
C31 C33 H36 109.5 . . ?
C31 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C31 C33 H38 109.5 . . ?
H36 C33 H38 109.5 . . ?
H37 C33 H38 109.5 . . ?
C67 C68 H78 109.5 . . ?
C67 C68 H79 109.5 . . ?
H78 C68 H79 109.5 . . ?
C67 C68 H80 109.5 . . ?
H78 C68 H80 109.5 . . ?
H79 C68 H80 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
N4 P2 N3 C37 -164.6(3) . . . . ?
C49 P2 N3 C37 -45.0(3) . . . . ?
C55 P2 N3 C37 78.3(3) . . . . ?
Si2 P2 N3 C37 -169.6(3) . . . . ?
N4 P2 N3 Si2 5.00(12) . . . . ?
C49 P2 N3 Si2 124.59(14) . . . . ?
C55 P2 N3 Si2 -112.18(15) . . . . ?
N3 P2 N4 C61 161.4(3) . . . . ?
C49 P2 N4 C61 39.0(3) . . . . ?
C55 P2 N4 C61 -81.0(3) . . . . ?
Si2 P2 N4 C61 166.8(3) . . . . ?
N3 P2 N4 Si2 -5.41(13) . . . . ?
C49 P2 N4 Si2 -127.73(13) . . . . ?
C55 P2 N4 Si2 112.26(14) . . . . ?
N3 Si2 N4 C61 -160.4(3) . . . . ?
Cl3 Si2 N4 C61 110.5(3) . . . . ?
Cl4 Si2 N4 C61 17.1(3) . . . . ?
P2 Si2 N4 C61 -165.1(4) . . . . ?
N3 Si2 N4 P2 4.67(11) . . . . ?
Cl3 Si2 N4 P2 -84.38(13) . . . . ?
Cl4 Si2 N4 P2 -177.84(10) . . . . ?
N1 P1 N2 C25 161.4(3) . . . . ?
C13 P1 N2 C25 38.6(3) . . . . ?
C19 P1 N2 C25 -79.3(3) . . . . ?
Si1 P1 N2 C25 167.3(3) . . . . ?
N1 P1 N2 Si1 -5.91(13) . . . . ?
C13 P1 N2 Si1 -128.72(13) . . . . ?
C19 P1 N2 Si1 113.41(14) . . . . ?
N1 Si1 N2 C25 -161.5(3) . . . . ?
Cl1 Si1 N2 C25 109.7(3) . . . . ?
Cl2 Si1 N2 C25 14.4(3) . . . . ?
P1 Si1 N2 C25 -166.5(3) . . . . ?
N1 Si1 N2 P1 4.99(11) . . . . ?
Cl1 Si1 N2 P1 -83.83(12) . . . . ?
Cl2 Si1 N2 P1 -179.14(10) . . . . ?
N2 P1 N1 C1 -165.0(3) . . . . ?
C13 P1 N1 C1 -43.9(4) . . . . ?
C19 P1 N1 C1 77.0(3) . . . . ?
Si1 P1 N1 C1 -170.4(4) . . . . ?
N2 P1 N1 Si1 5.43(12) . . . . ?
C13 P1 N1 Si1 126.53(14) . . . . ?
C19 P1 N1 Si1 -112.54(15) . . . . ?
P1 N2 C25 C30 91.7(3) . . . . ?
Si1 N2 C25 C30 -105.4(3) . . . . ?
P1 N2 C25 C26 -89.7(3) . . . . ?
Si1 N2 C25 C26 73.2(4) . . . . ?
C5 C6 C1 C2 0.4(5) . . . . ?
C10 C6 C1 C2 179.0(3) . . . . ?
C5 C6 C1 N1 -174.1(3) . . . . ?
C10 C6 C1 N1 4.5(5) . . . . ?
P1 N1 C1 C6 -92.0(4) . . . . ?
Si1 N1 C1 C6 100.0(3) . . . . ?
P1 N1 C1 C2 93.3(4) . . . . ?
Si1 N1 C1 C2 -74.6(4) . . . . ?
N3 P2 C55 C60 -124.1(3) . . . . ?
N4 P2 C55 C60 134.0(3) . . . . ?
C49 P2 C55 C60 7.2(3) . . . . ?
Si2 P2 C55 C60 -177.8(2) . . . . ?
N3 P2 C55 C56 52.1(3) . . . . ?
N4 P2 C55 C56 -49.7(3) . . . . ?
C49 P2 C55 C56 -176.6(3) . . . . ?
Si2 P2 C55 C56 -1.6(3) . . . . ?
N1 P1 C13 C18 39.0(3) . . . . ?
N2 P1 C13 C18 145.8(2) . . . . ?
C19 P1 C13 C18 -89.2(3) . . . . ?
Si1 P1 C13 C18 96.8(3) . . . . ?
N1 P1 C13 C14 -154.3(2) . . . . ?
N2 P1 C13 C14 -47.5(3) . . . . ?
C19 P1 C13 C14 77.5(3) . . . . ?
Si1 P1 C13 C14 -96.6(3) . . . . ?
C26 C25 C30 C29 4.8(5) . . . . ?
N2 C25 C30 C29 -176.5(3) . . . . ?
C26 C25 C30 C34 -171.7(3) . . . . ?
N2 C25 C30 C34 6.9(5) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
N1 C1 C2 C3 172.8(3) . . . . ?
C6 C1 C2 C7 179.7(3) . . . . ?
N1 C1 C2 C7 -5.6(5) . . . . ?
N3 P2 C49 C54 43.2(3) . . . . ?
N4 P2 C49 C54 148.2(2) . . . . ?
C55 P2 C49 C54 -85.7(3) . . . . ?
Si2 P2 C49 C54 100.1(3) . . . . ?
N3 P2 C49 C50 -148.6(2) . . . . ?
N4 P2 C49 C50 -43.7(3) . . . . ?
C55 P2 C49 C50 82.4(3) . . . . ?
Si2 P2 C49 C50 -91.8(3) . . . . ?
P2 N4 C61 C66 88.3(4) . . . . ?
Si2 N4 C61 C66 -110.0(3) . . . . ?
P2 N4 C61 C62 -89.3(3) . . . . ?
Si2 N4 C61 C62 72.4(4) . . . . ?
C41 C42 C37 C38 -4.2(5) . . . . ?
C46 C42 C37 C38 174.6(3) . . . . ?
C41 C42 C37 N3 175.5(3) . . . . ?
C46 C42 C37 N3 -5.7(5) . . . . ?
P2 N3 C37 C42 -91.4(4) . . . . ?
Si2 N3 C37 C42 103.3(3) . . . . ?
P2 N3 C37 C38 88.3(3) . . . . ?
Si2 N3 C37 C38 -77.0(4) . . . . ?
C62 C61 C66 C65 7.3(5) . . . . ?
N4 C61 C66 C65 -170.2(3) . . . . ?
C62 C61 C66 C70 -169.0(3) . . . . ?
N4 C61 C66 C70 13.5(5) . . . . ?
C56 C55 C60 C59 -0.6(5) . . . . ?
P2 C55 C60 C59 175.7(3) . . . . ?
C42 C37 C38 C39 3.2(5) . . . . ?
N3 C37 C38 C39 -176.5(3) . . . . ?
C42 C37 C38 C43 -174.4(3) . . . . ?
N3 C37 C38 C43 6.0(5) . . . . ?
C54 C49 C50 C51 -2.8(4) . . . . ?
P2 C49 C50 C51 -170.8(2) . . . . ?
C1 C6 C5 C4 0.9(5) . . . . ?
C10 C6 C5 C4 -177.8(3) . . . . ?
C3 C2 C7 C8 -64.6(4) . . . . ?
C1 C2 C7 C8 113.8(3) . . . . ?
C3 C2 C7 C9 58.6(4) . . . . ?
C1 C2 C7 C9 -123.0(3) . . . . ?
C23 C24 C19 C20 0.0(5) . . . . ?
C23 C24 C19 P1 -177.1(3) . . . . ?
N1 P1 C19 C20 -124.7(3) . . . . ?
N2 P1 C19 C20 131.5(3) . . . . ?
C13 P1 C19 C20 5.2(3) . . . . ?
Si1 P1 C19 C20 -179.8(3) . . . . ?
N1 P1 C19 C24 52.3(3) . . . . ?
N2 P1 C19 C24 -51.5(3) . . . . ?
C13 P1 C19 C24 -177.8(3) . . . . ?
Si1 P1 C19 C24 -2.9(3) . . . . ?
C50 C49 C54 C53 1.6(4) . . . . ?
P2 C49 C54 C53 169.9(2) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C7 C2 C3 C4 -179.4(3) . . . . ?
C30 C25 C26 C27 -5.6(5) . . . . ?
N2 C25 C26 C27 175.7(3) . . . . ?
C30 C25 C26 C31 171.0(3) . . . . ?
N2 C25 C26 C31 -7.6(5) . . . . ?
C25 C26 C27 C28 2.2(5) . . . . ?
C31 C26 C27 C28 -174.6(3) . . . . ?
C37 C42 C41 C40 1.9(5) . . . . ?
C46 C42 C41 C40 -176.9(3) . . . . ?
C60 C55 C56 C57 -0.5(5) . . . . ?
P2 C55 C56 C57 -176.9(3) . . . . ?
C5 C6 C10 C12 -71.4(4) . . . . ?
C1 C6 C10 C12 110.0(4) . . . . ?
C5 C6 C10 C11 53.8(4) . . . . ?
C1 C6 C10 C11 -124.8(3) . . . . ?
C53 C52 C51 C50 -0.7(5) . . . . ?
C49 C50 C51 C52 2.3(5) . . . . ?
C41 C42 C46 C48 -61.3(4) . . . . ?
C37 C42 C46 C48 120.0(4) . . . . ?
C41 C42 C46 C47 64.2(4) . . . . ?
C37 C42 C46 C47 -114.5(3) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
P1 C13 C14 C15 -166.7(2) . . . . ?
C66 C61 C62 C63 -6.5(5) . . . . ?
N4 C61 C62 C63 171.1(3) . . . . ?
C66 C61 C62 C67 171.7(3) . . . . ?
N4 C61 C62 C67 -10.7(5) . . . . ?
C65 C66 C70 C72 57.7(5) . . . . ?
C61 C66 C70 C72 -126.1(4) . . . . ?
C65 C66 C70 C71 -68.3(4) . . . . ?
C61 C66 C70 C71 107.9(4) . . . . ?
C29 C30 C34 C35 -61.7(4) . . . . ?
C25 C30 C34 C35 114.9(4) . . . . ?
C29 C30 C34 C36 62.8(4) . . . . ?
C25 C30 C34 C36 -120.7(3) . . . . ?
C25 C30 C29 C28 -0.6(5) . . . . ?
C34 C30 C29 C28 176.1(3) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C43 C38 C39 C40 177.8(3) . . . . ?
C19 C24 C23 C22 1.5(6) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C49 C54 C53 C52 0.0(5) . . . . ?
C55 C60 C59 C58 1.5(5) . . . . ?
C55 C56 C57 C58 0.7(6) . . . . ?
C39 C38 C43 C44 -75.0(4) . . . . ?
C37 C38 C43 C44 102.6(4) . . . . ?
C39 C38 C43 C45 48.0(4) . . . . ?
C37 C38 C43 C45 -134.5(3) . . . . ?
C30 C29 C28 C27 -2.8(5) . . . . ?
C26 C27 C28 C29 1.9(5) . . . . ?
C27 C26 C31 C32 62.7(4) . . . . ?
C25 C26 C31 C32 -114.0(4) . . . . ?
C27 C26 C31 C33 -58.2(5) . . . . ?
C25 C26 C31 C33 125.2(4) . . . . ?
C42 C41 C40 C39 1.4(5) . . . . ?
C38 C39 C40 C41 -2.4(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
P1 C13 C18 C17 167.1(3) . . . . ?
C24 C19 C20 C21 -1.7(6) . . . . ?
P1 C19 C20 C21 175.4(3) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
C67 C62 C63 C64 -177.6(3) . . . . ?
C61 C66 C65 C64 -2.5(6) . . . . ?
C70 C66 C65 C64 173.9(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C63 C62 C67 C69 -57.3(5) . . . . ?
C61 C62 C67 C69 124.5(4) . . . . ?
C63 C62 C67 C68 67.0(5) . . . . ?
C61 C62 C67 C68 -111.2(4) . . . . ?
C60 C59 C58 C57 -1.3(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C24 C23 C22 C21 -1.2(6) . . . . ?
C13 C18 C17 C16 0.3(5) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C62 C63 C64 C65 4.0(6) . . . . ?
C66 C65 C64 C63 -3.0(6) . . . . ?
C23 C22 C21 C20 -0.5(7) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_454_a
_database_code_depnum_ccdc_archive 'CCDC 2082218'
loop_
_audit_author_name
_audit_author_address
'Norio Nakata'
;Saitama University
Japan
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 N3 P Si3'
_chemical_formula_sum            'C42 H62 N3 P Si3'
_chemical_formula_weight         724.18

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.7520(8)
_cell_length_b                   18.9120(8)
_cell_length_c                   22.5192(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.0010(10)
_cell_angle_gamma                90
_cell_volume                     8406.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5720
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.79

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            51003
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         25.499
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15636
_reflns_number_gt                10374
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_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)+(0.1099P)²+0.6801P] 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_number_reflns         15636
_refine_ls_number_parameters     911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_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
P2 P 0.38012(4) 0.70473(5) 0.37634(4) 0.0424(2) Uani 1 1 d . . . . .
P1 P 0.85778(4) 0.48714(5) 0.72957(4) 0.0446(2) Uani 1 1 d . . . . .
Si1 Si 0.99700(5) 0.54278(5) 0.75680(4) 0.0417(2) Uani 1 1 d . . . . .
Si4 Si 0.52959(5) 0.70199(5) 0.39789(4) 0.0411(2) Uani 1 1 d . . . . .
Si3 Si 1.02980(5) 0.63754(5) 0.65827(4) 0.0485(2) Uani 1 1 d . . . . .
Si6 Si 0.58732(5) 0.69771(5) 0.28079(5) 0.0484(2) Uani 1 1 d . . . . .
Si5 Si 0.49461(5) 0.57540(5) 0.32057(5) 0.0481(2) Uani 1 1 d . . . . .
Si2 Si 1.00676(5) 0.47854(6) 0.63576(5) 0.0503(3) Uani 1 1 d . . . . .
N3 N 0.91576(13) 0.52825(14) 0.77936(12) 0.0430(6) Uani 1 1 d . . . . .
N6 N 0.45265(13) 0.73777(14) 0.41410(12) 0.0419(6) Uani 1 1 d . . . . .
N1 N 1.05971(14) 0.55284(15) 0.79912(13) 0.0468(7) Uani 1 1 d . . . . .
N4 N 0.59034(14) 0.71425(14) 0.44319(13) 0.0462(7) Uani 1 1 d . . . . .
N2 N 1.00214(14) 0.55367(15) 0.68200(13) 0.0466(7) Uani 1 1 d . . . . .
N5 N 0.53022(14) 0.66030(15) 0.33105(12) 0.0440(6) Uani 1 1 d . . . . .
C1 C 1.10819(16) 0.55338(17) 0.84495(15) 0.0419(7) Uani 1 1 d . . . . .
C31 C 0.90334(16) 0.54026(18) 0.84209(15) 0.0438(8) Uani 1 1 d . . . . .
C67 C 0.34850(17) 0.77524(17) 0.32708(15) 0.0431(7) Uani 1 1 d . . . . .
C43 C 0.65851(16) 0.71381(18) 0.46037(14) 0.0430(7) Uani 1 1 d . . . . .
C74 C 0.44680(16) 0.85975(18) 0.45365(15) 0.0441(8) Uani 1 1 d . . . . .
C73 C 0.44939(16) 0.78624(17) 0.46408(14) 0.0405(7) Uani 1 1 d . . . . .
C6 C 1.15601(17) 0.49694(18) 0.85037(15) 0.0441(8) Uani 1 1 d . . . . .
C36 C 0.91762(16) 0.48732(18) 0.88447(16) 0.0450(8) Uani 1 1 d . . . . .
C2 C 1.11254(17) 0.60937(18) 0.88648(15) 0.0455(8) Uani 1 1 d . . . . .
C77 C 0.43868(17) 0.80635(18) 0.56842(16) 0.0464(8) Uani 1 1 d . . . . .
H110 H 0.435817 0.788469 0.607674 0.056 Uiso 1 1 calc R U . . .
C44 C 0.68844(17) 0.77703(18) 0.48272(15) 0.0459(8) Uani 1 1 d . . . . .
C78 C 0.44732(16) 0.75949(18) 0.52220(16) 0.0452(8) Uani 1 1 d . . . . .
C45 C 0.75626(17) 0.7770(2) 0.50118(15) 0.0494(8) Uani 1 1 d . . . . .
H63 H 0.775872 0.819209 0.516828 0.059 Uiso 1 1 calc R U . . .
C72 C 0.38660(17) 0.78850(18) 0.27721(15) 0.0469(8) Uani 1 1 d . . . . .
H107 H 0.427762 0.763477 0.272419 0.056 Uiso 1 1 calc R U . . .
C32 C 0.87654(16) 0.60605(18) 0.85991(15) 0.0431(7) Uani 1 1 d . . . . .
C19 C 0.80239(17) 0.43472(18) 0.77588(16) 0.0458(8) Uani 1 1 d . . . . .
C25 C 0.79876(18) 0.55544(19) 0.70099(16) 0.0478(8) Uani 1 1 d . . . . .
C5 C 1.20531(17) 0.49865(19) 0.89570(15) 0.0471(8) Uani 1 1 d . . . . .
H3 H 1.237026 0.460993 0.899284 0.057 Uiso 1 1 calc R U . . .
C76 C 0.43410(18) 0.87858(19) 0.55918(17) 0.0504(8) Uani 1 1 d . . . . .
H109 H 0.427534 0.909884 0.591470 0.061 Uiso 1 1 calc R U . . .
C48 C 0.69881(17) 0.65204(19) 0.45782(15) 0.0465(8) Uani 1 1 d . . . . .
C61 C 0.31427(17) 0.69952(18) 0.43163(15) 0.0459(8) Uani 1 1 d . . . . .
C37 C 0.94536(18) 0.41422(18) 0.86992(16) 0.0479(8) Uani 1 1 d . . . . .
H49 H 0.948972 0.410655 0.825835 0.057 Uiso 1 1 calc R U . . .
C52 C 0.66731(18) 0.58123(18) 0.43968(16) 0.0482(8) Uani 1 1 d . . . . .
H73 H 0.630731 0.590854 0.408923 0.058 Uiso 1 1 calc R U . . .
C35 C 0.90607(17) 0.50116(19) 0.94395(16) 0.0492(8) Uani 1 1 d . . . . .
H48 H 0.916556 0.465942 0.972918 0.059 Uiso 1 1 calc R U . . .
C49 C 0.64648(18) 0.84384(19) 0.48901(17) 0.0509(8) Uani 1 1 d . . . . .
H66 H 0.603737 0.837421 0.464475 0.061 Uiso 1 1 calc R U . . .
C20 C 0.76548(17) 0.4602(2) 0.82346(16) 0.0497(8) Uani 1 1 d . . . . .
H36 H 0.769979 0.508248 0.835130 0.060 Uiso 1 1 calc R U . . .
C79 C 0.45572(18) 0.68081(18) 0.53809(16) 0.0479(8) Uani 1 1 d . . . . .
H111 H 0.461941 0.653726 0.500531 0.058 Uiso 1 1 calc R U . . .
C40 C 0.85560(18) 0.66455(18) 0.81699(16) 0.0482(8) Uani 1 1 d . . . . .
H56 H 0.870914 0.651200 0.776639 0.058 Uiso 1 1 calc R U . . .
C68 C 0.28676(18) 0.81013(19) 0.33133(16) 0.0488(8) Uani 1 1 d . . . . .
H103 H 0.259129 0.801001 0.364163 0.059 Uiso 1 1 calc R U . . .
C82 C 0.45203(18) 0.89341(18) 0.39254(16) 0.0470(8) Uani 1 1 d . . . . .
H118 H 0.450753 0.854878 0.362112 0.056 Uiso 1 1 calc R U . . .
C46 C 0.79590(18) 0.7172(2) 0.49738(16) 0.0526(9) Uani 1 1 d . . . . .
H64 H 0.842558 0.718591 0.509084 0.063 Uiso 1 1 calc R U . . .
C3 C 1.16263(18) 0.60831(19) 0.93086(16) 0.0493(8) Uani 1 1 d . . . . .
H1 H 1.164960 0.646041 0.958709 0.059 Uiso 1 1 calc R U . . .
C47 C 0.76678(18) 0.6554(2) 0.47634(16) 0.0514(9) Uani 1 1 d . . . . .
H65 H 0.793816 0.613940 0.474416 0.062 Uiso 1 1 calc R U . . .
C4 C 1.20935(18) 0.55432(19) 0.93606(16) 0.0510(9) Uani 1 1 d . . . . .
H2 H 1.243685 0.555102 0.966657 0.061 Uiso 1 1 calc R U . . .
C10 C 1.15346(18) 0.43708(18) 0.80564(16) 0.0478(8) Uani 1 1 d . . . . .
H11 H 1.104582 0.427243 0.795908 0.057 Uiso 1 1 calc R U . . .
C75 C 0.43919(18) 0.90398(18) 0.50268(17) 0.0505(9) Uani 1 1 d . . . . .
H108 H 0.437499 0.953651 0.496502 0.061 Uiso 1 1 calc R U . . .
C26 C 0.72859(18) 0.5458(2) 0.69788(17) 0.0543(9) Uani 1 1 d . . . . .
H41 H 0.708948 0.506052 0.716454 0.065 Uiso 1 1 calc R U . . .
C30 C 0.82547(19) 0.6135(2) 0.67179(16) 0.0535(9) Uani 1 1 d . . . . .
H45 H 0.873182 0.619799 0.671733 0.064 Uiso 1 1 calc R U . . .
C70 C 0.3043(2) 0.87195(19) 0.24006(17) 0.0534(9) Uani 1 1 d . . . . .
H105 H 0.289467 0.905065 0.210659 0.064 Uiso 1 1 calc R U . . .
C22 C 0.71533(19) 0.3453(2) 0.83605(18) 0.0555(9) Uani 1 1 d . . . . .
H38 H 0.685903 0.314883 0.856595 0.067 Uiso 1 1 calc R U . . .
C69 C 0.26518(19) 0.85829(19) 0.28787(17) 0.0518(9) Uani 1 1 d . . . . .
H104 H 0.223038 0.881858 0.291371 0.062 Uiso 1 1 calc R U . . .
C66 C 0.28091(19) 0.6346(2) 0.43278(18) 0.0567(9) Uani 1 1 d . . . . .
H102 H 0.294349 0.597522 0.407307 0.068 Uiso 1 1 calc R U . . .
C24 C 0.79399(19) 0.36415(19) 0.75913(17) 0.0517(9) Uani 1 1 d . . . . .
H40 H 0.818202 0.346032 0.726738 0.062 Uiso 1 1 calc R U . . .
C41 C 0.77784(18) 0.6730(2) 0.81339(18) 0.0537(9) Uani 1 1 d . . . . .
H57 H 0.756811 0.627086 0.804438 0.081 Uiso 1 1 calc R U . . .
H58 H 0.765194 0.706772 0.781939 0.081 Uiso 1 1 calc R U . . .
H59 H 0.762152 0.690401 0.851517 0.081 Uiso 1 1 calc R U . . .
C62 C 0.29380(18) 0.7533(2) 0.46953(16) 0.0519(9) Uani 1 1 d . . . . .
H98 H 0.315311 0.798169 0.468779 0.062 Uiso 1 1 calc R U . . .
C71 C 0.36584(19) 0.8370(2) 0.23488(16) 0.0518(9) Uani 1 1 d . . . . .
H106 H 0.393453 0.846610 0.202135 0.062 Uiso 1 1 calc R U . . .
C42 C 0.88695(19) 0.73639(18) 0.83340(17) 0.0522(9) Uani 1 1 d . . . . .
H60 H 0.870972 0.751521 0.872104 0.078 Uiso 1 1 calc R U . . .
H61 H 0.873498 0.771379 0.803136 0.078 Uiso 1 1 calc R U . . .
H62 H 0.936431 0.732187 0.835455 0.078 Uiso 1 1 calc R U . . .
C33 C 0.86540(18) 0.61634(19) 0.92015(16) 0.0506(8) Uani 1 1 d . . . . .
H46 H 0.847382 0.660175 0.932832 0.061 Uiso 1 1 calc R U . . .
C7 C 1.06550(18) 0.67241(19) 0.88025(16) 0.0494(8) Uani 1 1 d . . . . .
H4 H 1.025335 0.657664 0.854953 0.059 Uiso 1 1 calc R U . . .
C21 C 0.72273(18) 0.4162(2) 0.85355(18) 0.0547(9) Uani 1 1 d . . . . .
H37 H 0.698370 0.433891 0.886022 0.066 Uiso 1 1 calc R U . . .
C81 C 0.51938(19) 0.6715(2) 0.57796(17) 0.0532(9) Uani 1 1 d . . . . .
H115 H 0.513254 0.695706 0.615860 0.080 Uiso 1 1 calc R U . . .
H116 H 0.558402 0.691730 0.558312 0.080 Uiso 1 1 calc R U . . .
H117 H 0.527264 0.621007 0.585242 0.080 Uiso 1 1 calc R U . . .
C59 C 0.67371(18) 0.6614(2) 0.29217(18) 0.0552(9) Uani 1 1 d . . . . .
H92 H 0.691313 0.673944 0.332020 0.083 Uiso 1 1 calc R U . . .
H93 H 0.703333 0.681229 0.262375 0.083 Uiso 1 1 calc R U . . .
H94 H 0.672286 0.609834 0.288156 0.083 Uiso 1 1 calc R U . . .
C38 C 0.89856(18) 0.35455(19) 0.89041(17) 0.0525(9) Uani 1 1 d . . . . .
H50 H 0.894232 0.357242 0.933575 0.079 Uiso 1 1 calc R U . . .
H51 H 0.917902 0.308682 0.879925 0.079 Uiso 1 1 calc R U . . .
H52 H 0.853771 0.359741 0.870790 0.079 Uiso 1 1 calc R U . . .
C54 C 0.71724(19) 0.5295(2) 0.41288(18) 0.0573(9) Uani 1 1 d . . . . .
H77 H 0.739910 0.552506 0.380002 0.086 Uiso 1 1 calc R U . . .
H78 H 0.692746 0.487712 0.398052 0.086 Uiso 1 1 calc R U . . .
H79 H 0.751100 0.515277 0.443404 0.086 Uiso 1 1 calc R U . . .
C23 C 0.75074(19) 0.3202(2) 0.78918(18) 0.0554(9) Uani 1 1 d . . . . .
H39 H 0.745574 0.272259 0.777226 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9983(2) 0.6536(2) 0.58002(17) 0.0597(10) Uani 1 1 d . . . . .
H30 H 1.017971 0.618395 0.553710 0.090 Uiso 1 1 calc R U . . .
H31 H 1.011666 0.701078 0.567589 0.090 Uiso 1 1 calc R U . . .
H32 H 0.948816 0.649623 0.577814 0.090 Uiso 1 1 calc R U . . .
C84 C 0.3928(2) 0.9435(2) 0.37894(18) 0.0565(9) Uani 1 1 d . . . . .
H122 H 0.350175 0.919678 0.387339 0.085 Uiso 1 1 calc R U . . .
H123 H 0.392680 0.957132 0.336943 0.085 Uiso 1 1 calc R U . . .
H124 H 0.397705 0.985861 0.403796 0.085 Uiso 1 1 calc R U . . .
C39 C 1.01581(18) 0.4031(2) 0.89843(18) 0.0558(9) Uani 1 1 d . . . . .
H53 H 1.046026 0.440939 0.885895 0.084 Uiso 1 1 calc R U . . .
H54 H 1.033692 0.357306 0.885917 0.084 Uiso 1 1 calc R U . . .
H55 H 1.012937 0.403832 0.941783 0.084 Uiso 1 1 calc R U . . .
C34 C 0.87983(19) 0.56465(19) 0.96161(16) 0.0511(9) Uani 1 1 d . . . . .
H47 H 0.871658 0.572857 1.002360 0.061 Uiso 1 1 calc R U . . .
C80 C 0.39427(19) 0.6508(2) 0.56868(17) 0.0541(9) Uani 1 1 d . . . . .
H112 H 0.404941 0.603362 0.583858 0.081 Uiso 1 1 calc R U . . .
H113 H 0.355810 0.648055 0.540084 0.081 Uiso 1 1 calc R U . . .
H114 H 0.382606 0.681640 0.601757 0.081 Uiso 1 1 calc R U . . .
C83 C 0.5186(2) 0.9339(2) 0.38733(17) 0.0570(9) Uani 1 1 d . . . . .
H119 H 0.520491 0.954931 0.347634 0.086 Uiso 1 1 calc R U . . .
H120 H 0.556779 0.901392 0.393655 0.086 Uiso 1 1 calc R U . . .
H121 H 0.521151 0.971437 0.417352 0.086 Uiso 1 1 calc R U . . .
C14 C 0.9332(2) 0.4739(2) 0.58155(18) 0.0611(10) Uani 1 1 d . . . . .
H21 H 0.890956 0.477323 0.602872 0.092 Uiso 1 1 calc R U . . .
H22 H 0.934353 0.428868 0.560074 0.092 Uiso 1 1 calc R U . . .
H23 H 0.935813 0.513075 0.553229 0.092 Uiso 1 1 calc R U . . .
C27 C 0.68741(19) 0.5947(2) 0.66749(19) 0.0597(10) Uani 1 1 d . . . . .
H42 H 0.639749 0.587747 0.665479 0.072 Uiso 1 1 calc R U . . .
C16 C 0.9939(2) 0.7070(2) 0.70667(18) 0.0564(9) Uani 1 1 d . . . . .
H27 H 0.945383 0.712323 0.697116 0.085 Uiso 1 1 calc R U . . .
H28 H 1.016982 0.752009 0.699936 0.085 Uiso 1 1 calc R U . . .
H29 H 1.000449 0.693192 0.748423 0.085 Uiso 1 1 calc R U . . .
C53 C 0.6344(2) 0.5471(2) 0.49283(18) 0.0575(9) Uani 1 1 d . . . . .
H74 H 0.668460 0.540959 0.525146 0.086 Uiso 1 1 calc R U . . .
H75 H 0.615896 0.500862 0.481189 0.086 Uiso 1 1 calc R U . . .
H76 H 0.597853 0.577491 0.506301 0.086 Uiso 1 1 calc R U . . .
C15 C 1.0862(2) 0.4796(2) 0.59263(18) 0.0608(10) Uani 1 1 d . . . . .
H24 H 1.087059 0.522297 0.568052 0.091 Uiso 1 1 calc R U . . .
H25 H 1.087311 0.437686 0.567054 0.091 Uiso 1 1 calc R U . . .
H26 H 1.125645 0.479248 0.620216 0.091 Uiso 1 1 calc R U . . .
C50 C 0.68197(19) 0.90994(19) 0.46603(19) 0.0569(9) Uani 1 1 d . . . . .
H67 H 0.723432 0.918618 0.490106 0.085 Uiso 1 1 calc R U . . .
H68 H 0.651670 0.950746 0.468799 0.085 Uiso 1 1 calc R U . . .
H69 H 0.693526 0.902726 0.424499 0.085 Uiso 1 1 calc R U . . .
C18 C 1.12402(18) 0.6444(2) 0.66438(18) 0.0548(9) Uani 1 1 d . . . . .
H33 H 1.139149 0.639033 0.706046 0.082 Uiso 1 1 calc R U . . .
H34 H 1.138181 0.690759 0.649780 0.082 Uiso 1 1 calc R U . . .
H35 H 1.144221 0.607125 0.640532 0.082 Uiso 1 1 calc R U . . .
C55 C 0.4672(2) 0.54210(19) 0.39379(18) 0.0558(9) Uani 1 1 d . . . . .
H80 H 0.506903 0.536667 0.420760 0.084 Uiso 1 1 calc R U . . .
H81 H 0.444749 0.496240 0.388373 0.084 Uiso 1 1 calc R U . . .
H82 H 0.435616 0.575874 0.410754 0.084 Uiso 1 1 calc R U . . .
C29 C 0.7838(2) 0.6620(2) 0.64297(17) 0.0579(10) Uani 1 1 d . . . . .
H44 H 0.803090 0.702171 0.624719 0.070 Uiso 1 1 calc R U . . .
C11 C 1.1852(2) 0.36780(19) 0.82816(18) 0.0565(9) Uani 1 1 d . . . . .
H12 H 1.234469 0.373262 0.832074 0.085 Uiso 1 1 calc R U . . .
H13 H 1.174145 0.329790 0.799875 0.085 Uiso 1 1 calc R U . . .
H14 H 1.167213 0.356012 0.866956 0.085 Uiso 1 1 calc R U . . .
C12 C 1.18579(19) 0.4598(2) 0.74787(17) 0.0540(9) Uani 1 1 d . . . . .
H15 H 1.164706 0.503783 0.733523 0.081 Uiso 1 1 calc R U . . .
H16 H 1.178926 0.422709 0.717866 0.081 Uiso 1 1 calc R U . . .
H17 H 1.234433 0.467440 0.755225 0.081 Uiso 1 1 calc R U . . .
C57 C 0.5605(2) 0.5124(2) 0.29535(19) 0.0594(10) Uani 1 1 d . . . . .
H86 H 0.576362 0.527416 0.256595 0.089 Uiso 1 1 calc R U . . .
H87 H 0.540963 0.464831 0.291909 0.089 Uiso 1 1 calc R U . . .
H88 H 0.598671 0.511746 0.324321 0.089 Uiso 1 1 calc R U . . .
C13 C 1.01089(19) 0.39836(19) 0.68331(18) 0.0571(10) Uani 1 1 d . . . . .
H18 H 1.050737 0.401126 0.710384 0.086 Uiso 1 1 calc R U . . .
H19 H 1.014230 0.356262 0.658211 0.086 Uiso 1 1 calc R U . . .
H20 H 0.969871 0.395367 0.706448 0.086 Uiso 1 1 calc R U . . .
C63 C 0.24183(19) 0.7410(2) 0.50840(17) 0.0604(10) Uani 1 1 d . . . . .
H99 H 0.228720 0.777205 0.534850 0.072 Uiso 1 1 calc R U . . .
C60 C 0.5907(2) 0.79481(19) 0.29324(19) 0.0588(10) Uani 1 1 d . . . . .
H95 H 0.544958 0.814615 0.288540 0.088 Uiso 1 1 calc R U . . .
H96 H 0.620104 0.816572 0.264224 0.088 Uiso 1 1 calc R U . . .
H97 H 0.608759 0.804456 0.333503 0.088 Uiso 1 1 calc R U . . .
C28 C 0.7147(2) 0.6527(2) 0.64036(19) 0.0633(10) Uani 1 1 d . . . . .
H43 H 0.686209 0.685975 0.620105 0.076 Uiso 1 1 calc R U . . .
C58 C 0.5557(2) 0.6802(3) 0.20336(17) 0.0663(11) Uani 1 1 d . . . . .
H89 H 0.557894 0.629302 0.195284 0.099 Uiso 1 1 calc R U . . .
H90 H 0.583882 0.705606 0.175468 0.099 Uiso 1 1 calc R U . . .
H91 H 0.508689 0.696312 0.198556 0.099 Uiso 1 1 calc R U . . .
C64 C 0.2094(2) 0.6768(3) 0.5088(2) 0.0708(13) Uani 1 1 d . . . . .
H100 H 0.173835 0.669003 0.535362 0.085 Uiso 1 1 calc R U . . .
C9 C 1.1015(2) 0.7321(2) 0.8477(2) 0.0660(11) Uani 1 1 d . . . . .
H8 H 1.138622 0.750578 0.873238 0.099 Uiso 1 1 calc R U . . .
H9 H 1.069150 0.770082 0.838349 0.099 Uiso 1 1 calc R U . . .
H10 H 1.119721 0.713679 0.810890 0.099 Uiso 1 1 calc R U . . .
C65 C 0.2279(2) 0.6238(3) 0.4711(2) 0.0690(12) Uani 1 1 d . . . . .
H101 H 0.204678 0.579849 0.471060 0.083 Uiso 1 1 calc R U . . .
C8 C 1.0396(2) 0.6997(2) 0.93895(18) 0.0631(10) Uani 1 1 d . . . . .
H5 H 1.018777 0.660757 0.960447 0.095 Uiso 1 1 calc R U . . .
H6 H 1.005923 0.736876 0.931127 0.095 Uiso 1 1 calc R U . . .
H7 H 1.077557 0.719028 0.963030 0.095 Uiso 1 1 calc R U . . .
C51 C 0.6267(2) 0.8537(2) 0.55327(19) 0.0652(11) Uani 1 1 d . . . . .
H70 H 0.603562 0.811088 0.566822 0.098 Uiso 1 1 calc R U . . .
H71 H 0.596290 0.894413 0.555985 0.098 Uiso 1 1 calc R U . . .
H72 H 0.667497 0.861860 0.578334 0.098 Uiso 1 1 calc R U . . .
C56 C 0.4243(2) 0.5738(2) 0.26313(18) 0.0591(10) Uani 1 1 d . . . . .
H83 H 0.387702 0.604937 0.275421 0.089 Uiso 1 1 calc R U . . .
H84 H 0.407125 0.525423 0.258661 0.089 Uiso 1 1 calc R U . . .
H85 H 0.441192 0.590222 0.225107 0.089 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
P2 N6 1.755(3) . ?
P2 C67 1.830(3) . ?
P2 C61 1.834(4) . ?
P1 N3 1.756(3) . ?
P1 C19 1.829(4) . ?
P1 C25 1.841(4) . ?
Si1 N1 1.548(3) . ?
Si1 N2 1.704(3) . ?
Si1 N3 1.722(3) . ?
Si4 N4 1.565(3) . ?
Si4 N5 1.700(3) . ?
Si4 N6 1.714(3) . ?
Si3 N2 1.766(3) . ?
Si3 C16 1.863(4) . ?
Si3 C18 1.866(4) . ?
Si3 C17 1.873(4) . ?
Si6 N5 1.773(3) . ?
Si6 C59 1.849(4) . ?
Si6 C60 1.858(4) . ?
Si6 C58 1.861(4) . ?
Si5 N5 1.765(3) . ?
Si5 C55 1.863(4) . ?
Si5 C56 1.865(4) . ?
Si5 C57 1.868(4) . ?
Si2 N2 1.766(3) . ?
Si2 C13 1.856(4) . ?
Si2 C14 1.866(4) . ?
Si2 C15 1.873(4) . ?
N3 C31 1.460(4) . ?
N6 C73 1.455(4) . ?
N1 C1 1.383(4) . ?
N4 C43 1.388(4) . ?
C1 C2 1.413(5) . ?
C1 C6 1.428(5) . ?
C31 C36 1.405(5) . ?
C31 C32 1.416(5) . ?
C67 C68 1.393(5) . ?
C67 C72 1.396(5) . ?
C43 C48 1.416(5) . ?
C43 C44 1.418(5) . ?
C74 C75 1.398(5) . ?
C74 C73 1.410(5) . ?
C74 C82 1.523(5) . ?
C73 C78 1.405(5) . ?
C6 C5 1.386(5) . ?
C6 C10 1.515(5) . ?
C36 C35 1.391(5) . ?
C36 C37 1.527(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.515(5) . ?
C77 C76 1.384(5) . ?
C77 C78 1.382(5) . ?
C77 H110 0.9500 . ?
C44 C45 1.389(5) . ?
C44 C49 1.520(5) . ?
C78 C79 1.538(5) . ?
C45 C46 1.379(5) . ?
C45 H63 0.9500 . ?
C72 C71 1.375(5) . ?
C72 H107 0.9500 . ?
C32 C33 1.396(5) . ?
C32 C40 1.517(5) . ?
C19 C24 1.395(5) . ?
C19 C20 1.402(5) . ?
C25 C30 1.393(5) . ?
C25 C26 1.397(5) . ?
C5 C4 1.391(5) . ?
C5 H3 0.9500 . ?
C76 C75 1.367(5) . ?
C76 H109 0.9500 . ?
C48 C47 1.393(5) . ?
C48 C52 1.526(5) . ?
C61 C66 1.394(5) . ?
C61 C62 1.396(5) . ?
C37 C39 1.527(5) . ?
C37 C38 1.540(5) . ?
C37 H49 1.0000 . ?
C52 C53 1.525(5) . ?
C52 C54 1.528(5) . ?
C52 H73 1.0000 . ?
C35 C34 1.372(5) . ?
C35 H48 0.9500 . ?
C49 C51 1.523(5) . ?
C49 C50 1.532(5) . ?
C49 H66 1.0000 . ?
C20 C21 1.379(5) . ?
C20 H36 0.9500 . ?
C79 C80 1.526(5) . ?
C79 C81 1.530(5) . ?
C79 H111 1.0000 . ?
C40 C42 1.533(5) . ?
C40 C41 1.543(5) . ?
C40 H56 1.0000 . ?
C68 C69 1.393(5) . ?
C68 H103 0.9500 . ?
C82 C84 1.528(5) . ?
C82 C83 1.530(5) . ?
C82 H118 1.0000 . ?
C46 C47 1.380(5) . ?
C46 H64 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H1 0.9500 . ?
C47 H65 0.9500 . ?
C4 H2 0.9500 . ?
C10 C11 1.531(5) . ?
C10 C12 1.531(5) . ?
C10 H11 1.0000 . ?
C75 H108 0.9500 . ?
C26 C27 1.394(5) . ?
C26 H41 0.9500 . ?
C30 C29 1.378(5) . ?
C30 H45 0.9500 . ?
C70 C69 1.371(5) . ?
C70 C71 1.393(5) . ?
C70 H105 0.9500 . ?
C22 C23 1.371(6) . ?
C22 C21 1.404(5) . ?
C22 H38 0.9500 . ?
C69 H104 0.9500 . ?
C66 C65 1.395(6) . ?
C66 H102 0.9500 . ?
C24 C23 1.385(5) . ?
C24 H40 0.9500 . ?
C41 H57 0.9800 . ?
C41 H58 0.9800 . ?
C41 H59 0.9800 . ?
C62 C63 1.392(5) . ?
C62 H98 0.9500 . ?
C71 H106 0.9500 . ?
C42 H60 0.9800 . ?
C42 H61 0.9800 . ?
C42 H62 0.9800 . ?
C33 C34 1.375(5) . ?
C33 H46 0.9500 . ?
C7 C8 1.524(5) . ?
C7 C9 1.533(5) . ?
C7 H4 1.0000 . ?
C21 H37 0.9500 . ?
C81 H115 0.9800 . ?
C81 H116 0.9800 . ?
C81 H117 0.9800 . ?
C59 H92 0.9800 . ?
C59 H93 0.9800 . ?
C59 H94 0.9800 . ?
C38 H50 0.9800 . ?
C38 H51 0.9800 . ?
C38 H52 0.9800 . ?
C54 H77 0.9800 . ?
C54 H78 0.9800 . ?
C54 H79 0.9800 . ?
C23 H39 0.9500 . ?
C17 H30 0.9800 . ?
C17 H31 0.9800 . ?
C17 H32 0.9800 . ?
C84 H122 0.9800 . ?
C84 H123 0.9800 . ?
C84 H124 0.9800 . ?
C39 H53 0.9800 . ?
C39 H54 0.9800 . ?
C39 H55 0.9800 . ?
C34 H47 0.9500 . ?
C80 H112 0.9800 . ?
C80 H113 0.9800 . ?
C80 H114 0.9800 . ?
C83 H119 0.9800 . ?
C83 H120 0.9800 . ?
C83 H121 0.9800 . ?
C14 H21 0.9800 . ?
C14 H22 0.9800 . ?
C14 H23 0.9800 . ?
C27 C28 1.375(6) . ?
C27 H42 0.9500 . ?
C16 H27 0.9800 . ?
C16 H28 0.9800 . ?
C16 H29 0.9800 . ?
C53 H74 0.9800 . ?
C53 H75 0.9800 . ?
C53 H76 0.9800 . ?
C15 H24 0.9800 . ?
C15 H25 0.9800 . ?
C15 H26 0.9800 . ?
C50 H67 0.9800 . ?
C50 H68 0.9800 . ?
C50 H69 0.9800 . ?
C18 H33 0.9800 . ?
C18 H34 0.9800 . ?
C18 H35 0.9800 . ?
C55 H80 0.9800 . ?
C55 H81 0.9800 . ?
C55 H82 0.9800 . ?
C29 C28 1.376(6) . ?
C29 H44 0.9500 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C12 H15 0.9800 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C57 H86 0.9800 . ?
C57 H87 0.9800 . ?
C57 H88 0.9800 . ?
C13 H18 0.9800 . ?
C13 H19 0.9800 . ?
C13 H20 0.9800 . ?
C63 C64 1.373(6) . ?
C63 H99 0.9500 . ?
C60 H95 0.9800 . ?
C60 H96 0.9800 . ?
C60 H97 0.9800 . ?
C28 H43 0.9500 . ?
C58 H89 0.9800 . ?
C58 H90 0.9800 . ?
C58 H91 0.9800 . ?
C64 C65 1.371(7) . ?
C64 H100 0.9500 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C65 H101 0.9500 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C51 H70 0.9800 . ?
C51 H71 0.9800 . ?
C51 H72 0.9800 . ?
C56 H83 0.9800 . ?
C56 H84 0.9800 . ?
C56 H85 0.9800 . ?

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
N6 P2 C67 106.84(14) . . ?
N6 P2 C61 106.04(14) . . ?
C67 P2 C61 102.44(15) . . ?
N3 P1 C19 105.41(15) . . ?
N3 P1 C25 107.67(15) . . ?
C19 P1 C25 101.28(16) . . ?
N1 Si1 N2 121.33(15) . . ?
N1 Si1 N3 124.88(15) . . ?
N2 Si1 N3 113.53(14) . . ?
N4 Si4 N5 128.08(15) . . ?
N4 Si4 N6 117.90(15) . . ?
N5 Si4 N6 113.94(14) . . ?
N2 Si3 C16 109.15(16) . . ?
N2 Si3 C18 111.02(16) . . ?
C16 Si3 C18 107.85(18) . . ?
N2 Si3 C17 109.51(17) . . ?
C16 Si3 C17 108.40(19) . . ?
C18 Si3 C17 110.84(19) . . ?
N5 Si6 C59 111.59(16) . . ?
N5 Si6 C60 108.56(16) . . ?
C59 Si6 C60 108.54(18) . . ?
N5 Si6 C58 109.07(17) . . ?
C59 Si6 C58 110.0(2) . . ?
C60 Si6 C58 109.1(2) . . ?
N5 Si5 C55 108.41(16) . . ?
N5 Si5 C56 113.02(16) . . ?
C55 Si5 C56 112.11(19) . . ?
N5 Si5 C57 110.04(16) . . ?
C55 Si5 C57 106.27(19) . . ?
C56 Si5 C57 106.77(18) . . ?
N2 Si2 C13 108.62(16) . . ?
N2 Si2 C14 111.62(17) . . ?
C13 Si2 C14 110.88(19) . . ?
N2 Si2 C15 111.03(17) . . ?
C13 Si2 C15 106.67(19) . . ?
C14 Si2 C15 107.92(18) . . ?
C31 N3 Si1 116.8(2) . . ?
C31 N3 P1 124.0(2) . . ?
Si1 N3 P1 118.43(16) . . ?
C73 N6 Si4 118.5(2) . . ?
C73 N6 P2 122.8(2) . . ?
Si4 N6 P2 118.09(16) . . ?
C1 N1 Si1 168.1(3) . . ?
C43 N4 Si4 153.5(3) . . ?
Si1 N2 Si2 119.47(17) . . ?
Si1 N2 Si3 115.93(16) . . ?
Si2 N2 Si3 121.42(17) . . ?
Si4 N5 Si5 121.67(17) . . ?
Si4 N5 Si6 113.87(16) . . ?
Si5 N5 Si6 122.48(16) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C6 119.8(3) . . ?
C2 C1 C6 118.6(3) . . ?
C36 C31 C32 120.1(3) . . ?
C36 C31 N3 120.7(3) . . ?
C32 C31 N3 119.2(3) . . ?
C68 C67 C72 117.9(3) . . ?
C68 C67 P2 125.8(3) . . ?
C72 C67 P2 115.9(3) . . ?
N4 C43 C48 122.3(3) . . ?
N4 C43 C44 118.8(3) . . ?
C48 C43 C44 118.8(3) . . ?
C75 C74 C73 117.6(3) . . ?
C75 C74 C82 118.4(3) . . ?
C73 C74 C82 124.0(3) . . ?
C78 C73 C74 120.5(3) . . ?
C78 C73 N6 119.8(3) . . ?
C74 C73 N6 119.6(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C10 120.9(3) . . ?
C1 C6 C10 119.7(3) . . ?
C35 C36 C31 119.0(3) . . ?
C35 C36 C37 116.7(3) . . ?
C31 C36 C37 124.4(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 120.0(3) . . ?
C1 C2 C7 120.4(3) . . ?
C76 C77 C78 121.9(3) . . ?
C76 C77 H110 119.0 . . ?
C78 C77 H110 119.0 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 C49 119.7(3) . . ?
C43 C44 C49 120.8(3) . . ?
C77 C78 C73 118.6(3) . . ?
C77 C78 C79 117.4(3) . . ?
C73 C78 C79 124.0(3) . . ?
C46 C45 C44 121.7(3) . . ?
C46 C45 H63 119.1 . . ?
C44 C45 H63 119.1 . . ?
C71 C72 C67 121.4(3) . . ?
C71 C72 H107 119.3 . . ?
C67 C72 H107 119.3 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 C40 118.0(3) . . ?
C31 C32 C40 123.8(3) . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 P1 115.6(3) . . ?
C20 C19 P1 125.9(3) . . ?
C30 C25 C26 118.1(3) . . ?
C30 C25 P1 118.2(3) . . ?
C26 C25 P1 122.8(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H3 119.3 . . ?
C4 C5 H3 119.3 . . ?
C75 C76 C77 118.7(3) . . ?
C75 C76 H109 120.7 . . ?
C77 C76 H109 120.7 . . ?
C47 C48 C43 119.2(3) . . ?
C47 C48 C52 120.0(3) . . ?
C43 C48 C52 120.7(3) . . ?
C66 C61 C62 118.9(3) . . ?
C66 C61 P2 114.0(3) . . ?
C62 C61 P2 127.1(3) . . ?
C36 C37 C39 111.3(3) . . ?
C36 C37 C38 112.1(3) . . ?
C39 C37 C38 108.7(3) . . ?
C36 C37 H49 108.2 . . ?
C39 C37 H49 108.2 . . ?
C38 C37 H49 108.2 . . ?
C53 C52 C48 110.0(3) . . ?
C53 C52 C54 109.7(3) . . ?
C48 C52 C54 113.8(3) . . ?
C53 C52 H73 107.7 . . ?
C48 C52 H73 107.7 . . ?
C54 C52 H73 107.7 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H48 119.3 . . ?
C36 C35 H48 119.3 . . ?
C44 C49 C51 110.4(3) . . ?
C44 C49 C50 112.9(3) . . ?
C51 C49 C50 110.9(3) . . ?
C44 C49 H66 107.5 . . ?
C51 C49 H66 107.5 . . ?
C50 C49 H66 107.5 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H36 119.6 . . ?
C19 C20 H36 119.6 . . ?
C80 C79 C81 110.0(3) . . ?
C80 C79 C78 112.6(3) . . ?
C81 C79 C78 109.1(3) . . ?
C80 C79 H111 108.3 . . ?
C81 C79 H111 108.3 . . ?
C78 C79 H111 108.3 . . ?
C32 C40 C42 113.2(3) . . ?
C32 C40 C41 110.9(3) . . ?
C42 C40 C41 108.3(3) . . ?
C32 C40 H56 108.1 . . ?
C42 C40 H56 108.1 . . ?
C41 C40 H56 108.1 . . ?
C67 C68 C69 120.6(3) . . ?
C67 C68 H103 119.7 . . ?
C69 C68 H103 119.7 . . ?
C74 C82 C84 111.4(3) . . ?
C74 C82 C83 111.4(3) . . ?
C84 C82 C83 109.1(3) . . ?
C74 C82 H118 108.3 . . ?
C84 C82 H118 108.3 . . ?
C83 C82 H118 108.3 . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H64 120.5 . . ?
C45 C46 H64 120.5 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H1 118.9 . . ?
C2 C3 H1 118.9 . . ?
C46 C47 C48 121.8(3) . . ?
C46 C47 H65 119.1 . . ?
C48 C47 H65 119.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H2 120.6 . . ?
C5 C4 H2 120.6 . . ?
C6 C10 C11 114.6(3) . . ?
C6 C10 C12 110.5(3) . . ?
C11 C10 C12 110.1(3) . . ?
C6 C10 H11 107.1 . . ?
C11 C10 H11 107.1 . . ?
C12 C10 H11 107.1 . . ?
C76 C75 C74 122.6(3) . . ?
C76 C75 H108 118.7 . . ?
C74 C75 H108 118.7 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H41 120.0 . . ?
C25 C26 H41 120.0 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H45 119.4 . . ?
C25 C30 H45 119.4 . . ?
C69 C70 C71 119.6(3) . . ?
C69 C70 H105 120.2 . . ?
C71 C70 H105 120.2 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H38 120.1 . . ?
C21 C22 H38 120.1 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H104 119.7 . . ?
C68 C69 H104 119.7 . . ?
C61 C66 C65 120.4(4) . . ?
C61 C66 H102 119.8 . . ?
C65 C66 H102 119.8 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H40 119.6 . . ?
C19 C24 H40 119.6 . . ?
C40 C41 H57 109.5 . . ?
C40 C41 H58 109.5 . . ?
H57 C41 H58 109.5 . . ?
C40 C41 H59 109.5 . . ?
H57 C41 H59 109.5 . . ?
H58 C41 H59 109.5 . . ?
C63 C62 C61 119.9(4) . . ?
C63 C62 H98 120.1 . . ?
C61 C62 H98 120.1 . . ?
C72 C71 C70 119.9(3) . . ?
C72 C71 H106 120.0 . . ?
C70 C71 H106 120.0 . . ?
C40 C42 H60 109.5 . . ?
C40 C42 H61 109.5 . . ?
H60 C42 H61 109.5 . . ?
C40 C42 H62 109.5 . . ?
H60 C42 H62 109.5 . . ?
H61 C42 H62 109.5 . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H46 119.2 . . ?
C32 C33 H46 119.2 . . ?
C2 C7 C8 114.2(3) . . ?
C2 C7 C9 109.3(3) . . ?
C8 C7 C9 109.9(3) . . ?
C2 C7 H4 107.8 . . ?
C8 C7 H4 107.8 . . ?
C9 C7 H4 107.8 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H37 120.1 . . ?
C22 C21 H37 120.1 . . ?
C79 C81 H115 109.5 . . ?
C79 C81 H116 109.5 . . ?
H115 C81 H116 109.5 . . ?
C79 C81 H117 109.5 . . ?
H115 C81 H117 109.5 . . ?
H116 C81 H117 109.5 . . ?
Si6 C59 H92 109.5 . . ?
Si6 C59 H93 109.5 . . ?
H92 C59 H93 109.5 . . ?
Si6 C59 H94 109.5 . . ?
H92 C59 H94 109.5 . . ?
H93 C59 H94 109.5 . . ?
C37 C38 H50 109.5 . . ?
C37 C38 H51 109.5 . . ?
H50 C38 H51 109.5 . . ?
C37 C38 H52 109.5 . . ?
H50 C38 H52 109.5 . . ?
H51 C38 H52 109.5 . . ?
C52 C54 H77 109.5 . . ?
C52 C54 H78 109.5 . . ?
H77 C54 H78 109.5 . . ?
C52 C54 H79 109.5 . . ?
H77 C54 H79 109.5 . . ?
H78 C54 H79 109.5 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H39 119.8 . . ?
C24 C23 H39 119.8 . . ?
Si3 C17 H30 109.5 . . ?
Si3 C17 H31 109.5 . . ?
H30 C17 H31 109.5 . . ?
Si3 C17 H32 109.5 . . ?
H30 C17 H32 109.5 . . ?
H31 C17 H32 109.5 . . ?
C82 C84 H122 109.5 . . ?
C82 C84 H123 109.5 . . ?
H122 C84 H123 109.5 . . ?
C82 C84 H124 109.5 . . ?
H122 C84 H124 109.5 . . ?
H123 C84 H124 109.5 . . ?
C37 C39 H53 109.5 . . ?
C37 C39 H54 109.5 . . ?
H53 C39 H54 109.5 . . ?
C37 C39 H55 109.5 . . ?
H53 C39 H55 109.5 . . ?
H54 C39 H55 109.5 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H47 120.1 . . ?
C33 C34 H47 120.1 . . ?
C79 C80 H112 109.5 . . ?
C79 C80 H113 109.5 . . ?
H112 C80 H113 109.5 . . ?
C79 C80 H114 109.5 . . ?
H112 C80 H114 109.5 . . ?
H113 C80 H114 109.5 . . ?
C82 C83 H119 109.5 . . ?
C82 C83 H120 109.5 . . ?
H119 C83 H120 109.5 . . ?
C82 C83 H121 109.5 . . ?
H119 C83 H121 109.5 . . ?
H120 C83 H121 109.5 . . ?
Si2 C14 H21 109.5 . . ?
Si2 C14 H22 109.5 . . ?
H21 C14 H22 109.5 . . ?
Si2 C14 H23 109.5 . . ?
H21 C14 H23 109.5 . . ?
H22 C14 H23 109.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H42 119.5 . . ?
C26 C27 H42 119.5 . . ?
Si3 C16 H27 109.5 . . ?
Si3 C16 H28 109.5 . . ?
H27 C16 H28 109.5 . . ?
Si3 C16 H29 109.5 . . ?
H27 C16 H29 109.5 . . ?
H28 C16 H29 109.5 . . ?
C52 C53 H74 109.5 . . ?
C52 C53 H75 109.5 . . ?
H74 C53 H75 109.5 . . ?
C52 C53 H76 109.5 . . ?
H74 C53 H76 109.5 . . ?
H75 C53 H76 109.5 . . ?
Si2 C15 H24 109.5 . . ?
Si2 C15 H25 109.5 . . ?
H24 C15 H25 109.5 . . ?
Si2 C15 H26 109.5 . . ?
H24 C15 H26 109.5 . . ?
H25 C15 H26 109.5 . . ?
C49 C50 H67 109.5 . . ?
C49 C50 H68 109.5 . . ?
H67 C50 H68 109.5 . . ?
C49 C50 H69 109.5 . . ?
H67 C50 H69 109.5 . . ?
H68 C50 H69 109.5 . . ?
Si3 C18 H33 109.5 . . ?
Si3 C18 H34 109.5 . . ?
H33 C18 H34 109.5 . . ?
Si3 C18 H35 109.5 . . ?
H33 C18 H35 109.5 . . ?
H34 C18 H35 109.5 . . ?
Si5 C55 H80 109.5 . . ?
Si5 C55 H81 109.5 . . ?
H80 C55 H81 109.5 . . ?
Si5 C55 H82 109.5 . . ?
H80 C55 H82 109.5 . . ?
H81 C55 H82 109.5 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H44 119.7 . . ?
C30 C29 H44 119.7 . . ?
C10 C11 H12 109.5 . . ?
C10 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C10 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C10 C12 H15 109.5 . . ?
C10 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C10 C12 H17 109.5 . . ?
H15 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
Si5 C57 H86 109.5 . . ?
Si5 C57 H87 109.5 . . ?
H86 C57 H87 109.5 . . ?
Si5 C57 H88 109.5 . . ?
H86 C57 H88 109.5 . . ?
H87 C57 H88 109.5 . . ?
Si2 C13 H18 109.5 . . ?
Si2 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
Si2 C13 H20 109.5 . . ?
H18 C13 H20 109.5 . . ?
H19 C13 H20 109.5 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H99 119.8 . . ?
C62 C63 H99 119.8 . . ?
Si6 C60 H95 109.5 . . ?
Si6 C60 H96 109.5 . . ?
H95 C60 H96 109.5 . . ?
Si6 C60 H97 109.5 . . ?
H95 C60 H97 109.5 . . ?
H96 C60 H97 109.5 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H43 120.5 . . ?
C29 C28 H43 120.5 . . ?
Si6 C58 H89 109.5 . . ?
Si6 C58 H90 109.5 . . ?
H89 C58 H90 109.5 . . ?
Si6 C58 H91 109.5 . . ?
H89 C58 H91 109.5 . . ?
H90 C58 H91 109.5 . . ?
C65 C64 C63 120.5(4) . . ?
C65 C64 H100 119.8 . . ?
C63 C64 H100 119.8 . . ?
C7 C9 H8 109.5 . . ?
C7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
C7 C9 H10 109.5 . . ?
H8 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C64 C65 C66 119.9(4) . . ?
C64 C65 H101 120.0 . . ?
C66 C65 H101 120.0 . . ?
C7 C8 H5 109.5 . . ?
C7 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C7 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
C49 C51 H70 109.5 . . ?
C49 C51 H71 109.5 . . ?
H70 C51 H71 109.5 . . ?
C49 C51 H72 109.5 . . ?
H70 C51 H72 109.5 . . ?
H71 C51 H72 109.5 . . ?
Si5 C56 H83 109.5 . . ?
Si5 C56 H84 109.5 . . ?
H83 C56 H84 109.5 . . ?
Si5 C56 H85 109.5 . . ?
H83 C56 H85 109.5 . . ?
H84 C56 H85 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
N1 Si1 N3 C31 12.7(3) . . . . ?
N2 Si1 N3 C31 -161.4(2) . . . . ?
N1 Si1 N3 P1 -157.24(17) . . . . ?
N2 Si1 N3 P1 28.6(2) . . . . ?
C19 P1 N3 C31 -22.3(3) . . . . ?
C25 P1 N3 C31 85.2(3) . . . . ?
C19 P1 N3 Si1 146.88(18) . . . . ?
C25 P1 N3 Si1 -105.62(19) . . . . ?
N4 Si4 N6 C73 9.0(3) . . . . ?
N5 Si4 N6 C73 -168.0(2) . . . . ?
N4 Si4 N6 P2 -162.26(16) . . . . ?
N5 Si4 N6 P2 20.7(2) . . . . ?
C67 P2 N6 C73 77.8(3) . . . . ?
C61 P2 N6 C73 -31.0(3) . . . . ?
C67 P2 N6 Si4 -111.41(19) . . . . ?
C61 P2 N6 Si4 139.85(18) . . . . ?
N2 Si1 N1 C1 -159.1(12) . . . . ?
N3 Si1 N1 C1 27.2(13) . . . . ?
N5 Si4 N4 C43 10.3(6) . . . . ?
N6 Si4 N4 C43 -166.3(5) . . . . ?
N1 Si1 N2 Si2 101.6(2) . . . . ?
N3 Si1 N2 Si2 -84.0(2) . . . . ?
N1 Si1 N2 Si3 -58.5(2) . . . . ?
N3 Si1 N2 Si3 115.83(17) . . . . ?
C13 Si2 N2 Si1 -3.9(2) . . . . ?
C14 Si2 N2 Si1 118.7(2) . . . . ?
C15 Si2 N2 Si1 -120.9(2) . . . . ?
C13 Si2 N2 Si3 155.11(19) . . . . ?
C14 Si2 N2 Si3 -82.3(2) . . . . ?
C15 Si2 N2 Si3 38.1(2) . . . . ?
C16 Si3 N2 Si1 -37.5(2) . . . . ?
C18 Si3 N2 Si1 81.2(2) . . . . ?
C17 Si3 N2 Si1 -156.04(19) . . . . ?
C16 Si3 N2 Si2 162.77(19) . . . . ?
C18 Si3 N2 Si2 -78.5(2) . . . . ?
C17 Si3 N2 Si2 44.2(2) . . . . ?
N4 Si4 N5 Si5 106.6(2) . . . . ?
N6 Si4 N5 Si5 -76.8(2) . . . . ?
N4 Si4 N5 Si6 -57.8(2) . . . . ?
N6 Si4 N5 Si6 118.80(17) . . . . ?
C55 Si5 N5 Si4 -5.2(2) . . . . ?
C56 Si5 N5 Si4 119.7(2) . . . . ?
C57 Si5 N5 Si4 -121.0(2) . . . . ?
C55 Si5 N5 Si6 157.84(19) . . . . ?
C56 Si5 N5 Si6 -77.2(2) . . . . ?
C57 Si5 N5 Si6 42.0(2) . . . . ?
C59 Si6 N5 Si4 85.7(2) . . . . ?
C60 Si6 N5 Si4 -33.9(2) . . . . ?
C58 Si6 N5 Si4 -152.63(19) . . . . ?
C59 Si6 N5 Si5 -78.6(2) . . . . ?
C60 Si6 N5 Si5 161.84(19) . . . . ?
C58 Si6 N5 Si5 43.1(2) . . . . ?
Si1 N1 C1 C2 -95.2(13) . . . . ?
Si1 N1 C1 C6 85.9(13) . . . . ?
Si1 N3 C31 C36 -83.8(3) . . . . ?
P1 N3 C31 C36 85.5(3) . . . . ?
Si1 N3 C31 C32 96.3(3) . . . . ?
P1 N3 C31 C32 -94.4(3) . . . . ?
N6 P2 C67 C68 -115.2(3) . . . . ?
C61 P2 C67 C68 -3.9(3) . . . . ?
N6 P2 C67 C72 72.8(3) . . . . ?
C61 P2 C67 C72 -175.9(3) . . . . ?
Si4 N4 C43 C48 -56.4(7) . . . . ?
Si4 N4 C43 C44 125.2(5) . . . . ?
C75 C74 C73 C78 -2.7(5) . . . . ?
C82 C74 C73 C78 177.1(3) . . . . ?
C75 C74 C73 N6 175.9(3) . . . . ?
C82 C74 C73 N6 -4.4(5) . . . . ?
Si4 N6 C73 C78 -80.5(3) . . . . ?
P2 N6 C73 C78 90.3(3) . . . . ?
Si4 N6 C73 C74 100.9(3) . . . . ?
P2 N6 C73 C74 -88.3(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
N1 C1 C6 C10 0.3(5) . . . . ?
C2 C1 C6 C10 -178.7(3) . . . . ?
C32 C31 C36 C35 -1.1(5) . . . . ?
N3 C31 C36 C35 179.0(3) . . . . ?
C32 C31 C36 C37 178.9(3) . . . . ?
N3 C31 C36 C37 -1.0(5) . . . . ?
N1 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
N1 C1 C2 C7 -2.6(5) . . . . ?
C6 C1 C2 C7 176.4(3) . . . . ?
N4 C43 C44 C45 178.7(3) . . . . ?
C48 C43 C44 C45 0.4(5) . . . . ?
N4 C43 C44 C49 1.2(5) . . . . ?
C48 C43 C44 C49 -177.2(3) . . . . ?
C76 C77 C78 C73 -1.9(5) . . . . ?
C76 C77 C78 C79 176.7(3) . . . . ?
C74 C73 C78 C77 3.8(5) . . . . ?
N6 C73 C78 C77 -174.8(3) . . . . ?
C74 C73 C78 C79 -174.8(3) . . . . ?
N6 C73 C78 C79 6.6(5) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
C49 C44 C45 C46 178.7(3) . . . . ?
C68 C67 C72 C71 3.2(5) . . . . ?
P2 C67 C72 C71 175.8(3) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
N3 C31 C32 C33 -179.7(3) . . . . ?
C36 C31 C32 C40 -176.1(3) . . . . ?
N3 C31 C32 C40 3.8(5) . . . . ?
N3 P1 C19 C24 -129.3(3) . . . . ?
C25 P1 C19 C24 118.7(3) . . . . ?
N3 P1 C19 C20 54.7(3) . . . . ?
C25 P1 C19 C20 -57.4(3) . . . . ?
N3 P1 C25 C30 58.4(3) . . . . ?
C19 P1 C25 C30 168.7(3) . . . . ?
N3 P1 C25 C26 -133.3(3) . . . . ?
C19 P1 C25 C26 -22.9(3) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C10 C6 C5 C4 178.2(3) . . . . ?
C78 C77 C76 C75 -0.9(5) . . . . ?
N4 C43 C48 C47 -179.4(3) . . . . ?
C44 C43 C48 C47 -1.1(5) . . . . ?
N4 C43 C48 C52 -4.1(5) . . . . ?
C44 C43 C48 C52 174.2(3) . . . . ?
N6 P2 C61 C66 -130.5(3) . . . . ?
C67 P2 C61 C66 117.6(3) . . . . ?
N6 P2 C61 C62 51.9(3) . . . . ?
C67 P2 C61 C62 -60.0(3) . . . . ?
C35 C36 C37 C39 -64.0(4) . . . . ?
C31 C36 C37 C39 116.0(4) . . . . ?
C35 C36 C37 C38 57.9(4) . . . . ?
C31 C36 C37 C38 -122.0(4) . . . . ?
C47 C48 C52 C53 93.2(4) . . . . ?
C43 C48 C52 C53 -82.0(4) . . . . ?
C47 C48 C52 C54 -30.4(5) . . . . ?
C43 C48 C52 C54 154.4(3) . . . . ?
C31 C36 C35 C34 1.4(5) . . . . ?
C37 C36 C35 C34 -178.6(3) . . . . ?
C45 C44 C49 C51 -77.2(4) . . . . ?
C43 C44 C49 C51 100.3(4) . . . . ?
C45 C44 C49 C50 47.6(5) . . . . ?
C43 C44 C49 C50 -134.9(3) . . . . ?
C24 C19 C20 C21 1.0(5) . . . . ?
P1 C19 C20 C21 176.9(3) . . . . ?
C77 C78 C79 C80 60.9(4) . . . . ?
C73 C78 C79 C80 -120.6(4) . . . . ?
C77 C78 C79 C81 -61.6(4) . . . . ?
C73 C78 C79 C81 116.9(4) . . . . ?
C33 C32 C40 C42 54.9(4) . . . . ?
C31 C32 C40 C42 -128.6(3) . . . . ?
C33 C32 C40 C41 -67.1(4) . . . . ?
C31 C32 C40 C41 109.4(4) . . . . ?
C72 C67 C68 C69 -2.0(5) . . . . ?
P2 C67 C68 C69 -173.8(3) . . . . ?
C75 C74 C82 C84 -53.3(4) . . . . ?
C73 C74 C82 C84 126.9(3) . . . . ?
C75 C74 C82 C83 68.8(4) . . . . ?
C73 C74 C82 C83 -111.0(4) . . . . ?
C44 C45 C46 C47 -2.0(6) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C7 C2 C3 C4 -175.8(3) . . . . ?
C45 C46 C47 C48 1.2(6) . . . . ?
C43 C48 C47 C46 0.3(5) . . . . ?
C52 C48 C47 C46 -175.0(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C6 C5 C4 C3 0.7(5) . . . . ?
C5 C6 C10 C11 25.3(5) . . . . ?
C1 C6 C10 C11 -156.4(3) . . . . ?
C5 C6 C10 C12 -99.8(4) . . . . ?
C1 C6 C10 C12 78.5(4) . . . . ?
C77 C76 C75 C74 2.0(5) . . . . ?
C73 C74 C75 C76 -0.2(5) . . . . ?
C82 C74 C75 C76 -180.0(3) . . . . ?
C30 C25 C26 C27 -1.7(6) . . . . ?
P1 C25 C26 C27 -170.0(3) . . . . ?
C26 C25 C30 C29 3.0(6) . . . . ?
P1 C25 C30 C29 171.9(3) . . . . ?
C71 C70 C69 C68 0.4(5) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C62 C61 C66 C65 0.1(5) . . . . ?
P2 C61 C66 C65 -177.7(3) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
P1 C19 C24 C23 -177.0(3) . . . . ?
C66 C61 C62 C63 1.3(5) . . . . ?
P2 C61 C62 C63 178.8(3) . . . . ?
C67 C72 C71 C70 -2.6(5) . . . . ?
C69 C70 C71 C72 0.8(5) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C40 C32 C33 C34 176.8(3) . . . . ?
C3 C2 C7 C8 -43.4(5) . . . . ?
C1 C2 C7 C8 140.4(3) . . . . ?
C3 C2 C7 C9 80.0(4) . . . . ?
C1 C2 C7 C9 -96.1(4) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C19 C24 C23 C22 0.0(6) . . . . ?
C36 C35 C34 C33 -0.9(5) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C25 C30 C29 C28 -2.5(6) . . . . ?
C61 C62 C63 C64 -1.6(5) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C30 C29 C28 C27 0.7(6) . . . . ?
C62 C63 C64 C65 0.3(6) . . . . ?
C63 C64 C65 C66 1.2(6) . . . . ?
C61 C66 C65 C64 -1.4(6) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.090

