# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_FK-362_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2350308'
loop_
_audit_author_name
_audit_author_address
'Viktoria H. Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H63 N2 O2 P S Si'
_chemical_formula_sum            'C41 H63 N2 O2 P S Si'
_chemical_formula_weight         707.05
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

#

_cell_length_a                   9.87940(10)
_cell_length_b                   9.96850(10)
_cell_length_c                   21.1954(3)
_cell_angle_alpha                103.2980(10)
_cell_angle_beta                 98.3310(10)
_cell_angle_gamma                90.0900(10)
_cell_volume                     2008.66(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17923
_cell_measurement_theta_min      4.2680
_cell_measurement_theta_max      76.3040
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24161
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.335
_diffrn_reflns_theta_max         67.996
_diffrn_reflns_theta_full        67.684
_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             7289
_reflns_number_gt                6657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0443P)²+0.9183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7289
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
S1 S 0.31498(3) 0.55339(4) 0.28710(2) 0.01786(10) Uani 1 1 d . . . . .
P1 P 0.30444(3) 0.65677(4) 0.17018(2) 0.01592(9) Uani 1 1 d . . . . .
Si1 Si 0.59010(4) 0.55588(4) 0.22429(2) 0.01825(10) Uani 1 1 d . . . . .
O1 O 0.17759(10) 0.60635(12) 0.27829(5) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.63354(12) 0.40748(13) 0.26301(6) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.32215(11) 0.40747(11) 0.28643(5) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.70082(12) 0.61638(13) 0.30717(6) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.40612(14) 0.59790(15) 0.23212(7) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.38619(14) 0.63759(15) 0.36880(7) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.33637(16) 0.76196(17) 0.39999(8) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.266262 0.805547 0.377200 0.030 Uiso 1 1 calc R U . . .
C4 C 0.38982(18) 0.82190(17) 0.46464(8) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.355416 0.906694 0.485847 0.035 Uiso 1 1 calc R U . . .
C5 C 0.49293(17) 0.76019(17) 0.49905(8) 0.0279(3) Uani 1 1 d . . . . .
C6 C 0.53917(16) 0.63437(17) 0.46745(8) 0.0266(3) Uani 1 1 d . . . . .
H6 H 0.608160 0.589893 0.490430 0.032 Uiso 1 1 calc R U . . .
C7 C 0.48644(15) 0.57283(16) 0.40311(7) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.518657 0.486475 0.382409 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5546(2) 0.8265(2) 0.56882(9) 0.0400(4) Uani 1 1 d . . . . .
H8A H 0.642120 0.873161 0.568976 0.060 Uiso 1 1 calc R U . . .
H8B H 0.569876 0.755455 0.594006 0.060 Uiso 1 1 calc R U . . .
H8C H 0.491934 0.893961 0.588737 0.060 Uiso 1 1 calc R U . . .
C9 C 0.42101(15) 0.68185(15) 0.11225(7) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.4801(19) 0.605(2) 0.1126(9) 0.028 Uiso 1 1 d . U . . .
C10 C 0.51330(16) 0.81259(16) 0.13924(8) 0.0235(3) Uani 1 1 d . . . . .
H10A H 0.456575 0.894959 0.142173 0.028 Uiso 1 1 calc R U . . .
H10B H 0.559258 0.812428 0.183946 0.028 Uiso 1 1 calc R U . . .
C11 C 0.62119(17) 0.82026(17) 0.09513(9) 0.0307(4) Uani 1 1 d . . . . .
H11A H 0.678929 0.905535 0.113204 0.037 Uiso 1 1 calc R U . . .
H11B H 0.681016 0.740413 0.093927 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5527(2) 0.81978(18) 0.02596(9) 0.0351(4) Uani 1 1 d . . . . .
H12A H 0.496514 0.902152 0.026803 0.042 Uiso 1 1 calc R U . . .
H12B H 0.623414 0.823540 -0.002309 0.042 Uiso 1 1 calc R U . . .
C13 C 0.46268(18) 0.69032(19) -0.00187(8) 0.0317(4) Uani 1 1 d . . . . .
H13A H 0.520855 0.608888 -0.006462 0.038 Uiso 1 1 calc R U . . .
H13B H 0.415961 0.693149 -0.046118 0.038 Uiso 1 1 calc R U . . .
C14 C 0.35494(16) 0.67435(18) 0.04138(8) 0.0269(3) Uani 1 1 d . . . . .
H14A H 0.304563 0.584602 0.023395 0.032 Uiso 1 1 calc R U . . .
H14B H 0.288311 0.748297 0.040815 0.032 Uiso 1 1 calc R U . . .
C15 C 0.16774(14) 0.53519(15) 0.11819(7) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.150475 0.562917 0.075368 0.023 Uiso 1 1 calc R U . . .
C16 C 0.22103(15) 0.38862(15) 0.10269(8) 0.0225(3) Uani 1 1 d . . . . .
H16A H 0.309160 0.390259 0.085770 0.027 Uiso 1 1 calc R U . . .
H16B H 0.237673 0.354717 0.143425 0.027 Uiso 1 1 calc R U . . .
C17 C 0.11841(17) 0.29014(17) 0.05176(8) 0.0282(3) Uani 1 1 d . . . . .
H17A H 0.111227 0.316869 0.009241 0.034 Uiso 1 1 calc R U . . .
H17B H 0.152002 0.195163 0.045496 0.034 Uiso 1 1 calc R U . . .
C18 C -0.02277(16) 0.29294(17) 0.07313(9) 0.0285(4) Uani 1 1 d . . . . .
H18A H -0.088259 0.234235 0.037727 0.034 Uiso 1 1 calc R U . . .
H18B H -0.018071 0.254571 0.112488 0.034 Uiso 1 1 calc R U . . .
C19 C -0.07384(15) 0.43944(17) 0.08861(8) 0.0256(3) Uani 1 1 d . . . . .
H19A H -0.163929 0.438661 0.103804 0.031 Uiso 1 1 calc R U . . .
H19B H -0.085857 0.475177 0.048340 0.031 Uiso 1 1 calc R U . . .
C20 C 0.02754(15) 0.53414(16) 0.14161(8) 0.0235(3) Uani 1 1 d . . . . .
H20A H 0.036788 0.501041 0.182580 0.028 Uiso 1 1 calc R U . . .
H20B H -0.006730 0.628884 0.150860 0.028 Uiso 1 1 calc R U . . .
C21 C 0.21252(14) 0.81521(15) 0.19757(7) 0.0193(3) Uani 1 1 d . . . . .
H21 H 0.137638 0.786914 0.219420 0.023 Uiso 1 1 calc R U . . .
C22 C 0.13978(15) 0.87405(16) 0.14102(8) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.208631 0.911255 0.119318 0.027 Uiso 1 1 calc R U . . .
H22B H 0.085051 0.799751 0.108064 0.027 Uiso 1 1 calc R U . . .
C23 C 0.04609(16) 0.98877(16) 0.16771(8) 0.0270(3) Uani 1 1 d . . . . .
H23A H 0.000838 1.027508 0.131363 0.032 Uiso 1 1 calc R U . . .
H23B H -0.025942 0.950121 0.187083 0.032 Uiso 1 1 calc R U . . .
C24 C 0.12787(16) 1.10278(17) 0.21959(9) 0.0295(4) Uani 1 1 d . . . . .
H24A H 0.065055 1.174148 0.237451 0.035 Uiso 1 1 calc R U . . .
H24B H 0.194382 1.146733 0.199162 0.035 Uiso 1 1 calc R U . . .
C25 C 0.20447(16) 1.04665(17) 0.27546(8) 0.0271(3) Uani 1 1 d . . . . .
H25A H 0.137553 1.012434 0.299163 0.032 Uiso 1 1 calc R U . . .
H25B H 0.261048 1.122033 0.306817 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29673(15) 0.92915(15) 0.24978(7) 0.0216(3) Uani 1 1 d . . . . .
H26A H 0.339819 0.890429 0.286544 0.026 Uiso 1 1 calc R U . . .
H26B H 0.370429 0.965416 0.230547 0.026 Uiso 1 1 calc R U . . .
C27 C 0.72617(14) 0.48570(15) 0.30986(7) 0.0190(3) Uani 1 1 d . . . . .
C28 C 0.83824(15) 0.43403(15) 0.35225(7) 0.0208(3) Uani 1 1 d . . . . .
C29 C 0.81028(16) 0.38763(16) 0.40642(8) 0.0244(3) Uani 1 1 d . . . . .
H29 H 0.719970 0.391214 0.417028 0.029 Uiso 1 1 calc R U . . .
C30 C 0.91372(17) 0.33628(18) 0.44488(8) 0.0297(4) Uani 1 1 d . . . . .
H30 H 0.894360 0.305357 0.481914 0.036 Uiso 1 1 calc R U . . .
C31 C 1.04559(17) 0.33010(18) 0.42922(8) 0.0301(4) Uani 1 1 d . . . . .
H31 H 1.116091 0.293395 0.455111 0.036 Uiso 1 1 calc R U . . .
C32 C 1.07449(16) 0.37728(17) 0.37600(8) 0.0271(3) Uani 1 1 d . . . . .
H32 H 1.165072 0.374035 0.365738 0.033 Uiso 1 1 calc R U . . .
C33 C 0.97143(15) 0.42939(16) 0.33754(8) 0.0234(3) Uani 1 1 d . . . . .
H33 H 0.991722 0.461976 0.301097 0.028 Uiso 1 1 calc R U . . .
C34 C 0.63456(16) 0.25856(16) 0.23224(8) 0.0245(3) Uani 1 1 d . . . . .
C35 C 0.50998(16) 0.22845(16) 0.17914(8) 0.0261(3) Uani 1 1 d . . . . .
H35A H 0.516155 0.285807 0.147736 0.039 Uiso 1 1 calc R U . . .
H35B H 0.426747 0.249270 0.199153 0.039 Uiso 1 1 calc R U . . .
H35C H 0.506787 0.130857 0.156312 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6213(3) 0.1705(2) 0.28050(11) 0.0543(6) Uani 1 1 d . . . . .
H36A H 0.608734 0.073339 0.257045 0.082 Uiso 1 1 calc R U . . .
H36B H 0.542057 0.198490 0.302772 0.082 Uiso 1 1 calc R U . . .
H36C H 0.704414 0.182501 0.312960 0.082 Uiso 1 1 calc R U . . .
C37 C 0.76280(19) 0.2266(2) 0.19933(13) 0.0545(6) Uani 1 1 d . . . . .
H37A H 0.755287 0.131467 0.173031 0.082 Uiso 1 1 calc R U . . .
H37B H 0.843814 0.237854 0.233027 0.082 Uiso 1 1 calc R U . . .
H37C H 0.771314 0.290077 0.170903 0.082 Uiso 1 1 calc R U . . .
C38 C 0.77461(15) 0.74846(15) 0.34102(8) 0.0220(3) Uani 1 1 d . . . . .
C39 C 0.66555(16) 0.85720(16) 0.34882(8) 0.0260(3) Uani 1 1 d . . . . .
H39A H 0.611291 0.854651 0.305992 0.039 Uiso 1 1 calc R U . . .
H39B H 0.709982 0.948763 0.366608 0.039 Uiso 1 1 calc R U . . .
H39C H 0.605463 0.837906 0.378862 0.039 Uiso 1 1 calc R U . . .
C40 C 0.85038(19) 0.74694(18) 0.40897(9) 0.0336(4) Uani 1 1 d . . . . .
H40A H 0.928564 0.686897 0.404506 0.050 Uiso 1 1 calc R U . . .
H40B H 0.788136 0.712147 0.434066 0.050 Uiso 1 1 calc R U . . .
H40C H 0.883052 0.840788 0.431928 0.050 Uiso 1 1 calc R U . . .
C41 C 0.87477(17) 0.78386(18) 0.29810(9) 0.0318(4) Uani 1 1 d . . . . .
H41A H 0.825155 0.784815 0.254687 0.048 Uiso 1 1 calc R U . . .
H41B H 0.945111 0.714501 0.293594 0.048 Uiso 1 1 calc R U . . .
H41C H 0.918244 0.874953 0.318516 0.048 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
S1 O2 1.4534(11) . ?
S1 O1 1.4594(10) . ?
S1 C1 1.7047(14) . ?
S1 C2 1.7817(15) . ?
P1 C1 1.7468(14) . ?
P1 C21 1.8417(14) . ?
P1 C9 1.8565(14) . ?
P1 C15 1.8591(15) . ?
Si1 N1 1.8721(13) . ?
Si1 C1 1.8880(14) . ?
Si1 N2 1.8974(13) . ?
Si1 C27 2.3379(15) . ?
N1 C27 1.345(2) . ?
N1 C34 1.4784(19) . ?
N2 C27 1.3394(19) . ?
N2 C38 1.4800(19) . ?
C2 C3 1.391(2) . ?
C2 C7 1.391(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 C8 1.511(2) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.534(2) . ?
C9 C10 1.536(2) . ?
C9 H9 0.96(2) . ?
C10 C11 1.529(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(2) . ?
C15 C20 1.538(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.533(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.536(2) . ?
C21 C22 1.540(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.492(2) . ?
C28 C33 1.394(2) . ?
C28 C29 1.394(2) . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.512(2) . ?
C34 C35 1.521(2) . ?
C34 C37 1.532(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.527(2) . ?
C38 C39 1.528(2) . ?
C38 C41 1.529(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
O2 S1 O1 115.90(6) . . ?
O2 S1 C1 112.24(6) . . ?
O1 S1 C1 109.10(6) . . ?
O2 S1 C2 104.04(7) . . ?
O1 S1 C2 104.45(7) . . ?
C1 S1 C2 110.68(7) . . ?
C1 P1 C21 115.61(7) . . ?
C1 P1 C9 105.80(7) . . ?
C21 P1 C9 110.76(7) . . ?
C1 P1 C15 116.66(7) . . ?
C21 P1 C15 103.42(7) . . ?
C9 P1 C15 104.05(7) . . ?
N1 Si1 C1 107.87(6) . . ?
N1 Si1 N2 69.12(6) . . ?
C1 Si1 N2 109.55(6) . . ?
N1 Si1 C27 35.11(5) . . ?
C1 Si1 C27 119.01(6) . . ?
N2 Si1 C27 34.95(5) . . ?
C27 N1 C34 129.05(12) . . ?
C27 N1 Si1 91.73(9) . . ?
C34 N1 Si1 129.58(10) . . ?
C27 N2 C38 131.95(12) . . ?
C27 N2 Si1 90.81(9) . . ?
C38 N2 Si1 133.08(10) . . ?
S1 C1 P1 113.32(8) . . ?
S1 C1 Si1 125.67(8) . . ?
P1 C1 Si1 119.79(8) . . ?
C3 C2 C7 119.79(14) . . ?
C3 C2 S1 120.90(12) . . ?
C7 C2 S1 119.16(11) . . ?
C4 C3 C2 119.53(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.31(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.25(15) . . ?
C6 C5 C8 120.00(16) . . ?
C4 C5 C8 121.76(16) . . ?
C7 C6 C5 121.16(15) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 119.92(14) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 110.83(13) . . ?
C14 C9 P1 116.58(10) . . ?
C10 C9 P1 112.10(10) . . ?
C14 C9 H9 108.6(11) . . ?
C10 C9 H9 106.2(11) . . ?
P1 C9 H9 101.6(11) . . ?
C11 C10 C9 110.95(12) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.33(14) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 109.99(14) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 112.43(14) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C9 111.33(13) . . ?
C13 C14 H14A 109.4 . . ?
C9 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C9 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 110.29(12) . . ?
C16 C15 P1 110.05(10) . . ?
C20 C15 P1 118.06(10) . . ?
C16 C15 H15 105.9 . . ?
C20 C15 H15 105.9 . . ?
P1 C15 H15 105.9 . . ?
C17 C16 C15 111.23(12) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.40(13) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.20(13) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.75(13) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C15 109.59(13) . . ?
C19 C20 H20A 109.8 . . ?
C15 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C15 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 110.64(12) . . ?
C26 C21 P1 115.16(10) . . ?
C22 C21 P1 113.82(10) . . ?
C26 C21 H21 105.4 . . ?
C22 C21 H21 105.4 . . ?
P1 C21 H21 105.4 . . ?
C23 C22 C21 109.76(13) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 110.56(13) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 111.42(13) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.40(13) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 110.23(12) . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N2 C27 N1 105.61(12) . . ?
N2 C27 C28 128.22(14) . . ?
N1 C27 C28 126.06(13) . . ?
N2 C27 Si1 54.24(7) . . ?
N1 C27 Si1 53.17(7) . . ?
C28 C27 Si1 165.36(10) . . ?
C33 C28 C29 119.30(14) . . ?
C33 C28 C27 120.43(13) . . ?
C29 C28 C27 120.26(13) . . ?
C30 C29 C28 120.30(14) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.96(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.10(15) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.15(15) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.18(14) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
N1 C34 C36 112.02(14) . . ?
N1 C34 C35 106.02(12) . . ?
C36 C34 C35 108.34(14) . . ?
N1 C34 C37 110.09(13) . . ?
C36 C34 C37 111.93(18) . . ?
C35 C34 C37 108.18(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C40 113.29(13) . . ?
N2 C38 C39 106.09(12) . . ?
C40 C38 C39 108.43(13) . . ?
N2 C38 C41 109.12(12) . . ?
C40 C38 C41 110.11(14) . . ?
C39 C38 C41 109.69(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C1 Si1 N1 C27 -115.30(9) . . . . ?
N2 Si1 N1 C27 -10.63(8) . . . . ?
C1 Si1 N1 C34 97.27(13) . . . . ?
N2 Si1 N1 C34 -158.05(13) . . . . ?
C27 Si1 N1 C34 -147.42(17) . . . . ?
N1 Si1 N2 C27 10.67(8) . . . . ?
C1 Si1 N2 C27 112.98(9) . . . . ?
N1 Si1 N2 C38 168.87(14) . . . . ?
C1 Si1 N2 C38 -88.82(14) . . . . ?
C27 Si1 N2 C38 158.20(18) . . . . ?
O2 S1 C1 P1 116.24(8) . . . . ?
O1 S1 C1 P1 -13.62(10) . . . . ?
C2 S1 C1 P1 -128.01(8) . . . . ?
O2 S1 C1 Si1 -50.99(11) . . . . ?
O1 S1 C1 Si1 179.15(9) . . . . ?
C2 S1 C1 Si1 64.76(11) . . . . ?
C21 P1 C1 S1 62.58(10) . . . . ?
C9 P1 C1 S1 -174.45(8) . . . . ?
C15 P1 C1 S1 -59.33(10) . . . . ?
C21 P1 C1 Si1 -129.36(8) . . . . ?
C9 P1 C1 Si1 -6.39(11) . . . . ?
C15 P1 C1 Si1 108.73(9) . . . . ?
N1 Si1 C1 S1 20.55(11) . . . . ?
N2 Si1 C1 S1 -53.02(11) . . . . ?
C27 Si1 C1 S1 -15.93(12) . . . . ?
N1 Si1 C1 P1 -145.93(8) . . . . ?
N2 Si1 C1 P1 140.50(8) . . . . ?
C27 Si1 C1 P1 177.59(7) . . . . ?
O2 S1 C2 C3 -145.05(12) . . . . ?
O1 S1 C2 C3 -23.09(14) . . . . ?
C1 S1 C2 C3 94.20(13) . . . . ?
O2 S1 C2 C7 30.50(13) . . . . ?
O1 S1 C2 C7 152.45(11) . . . . ?
C1 S1 C2 C7 -90.26(13) . . . . ?
C7 C2 C3 C4 1.6(2) . . . . ?
S1 C2 C3 C4 177.14(12) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C8 178.25(16) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C8 C5 C6 C7 -178.62(15) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C3 C2 C7 C6 -2.0(2) . . . . ?
S1 C2 C7 C6 -177.57(12) . . . . ?
C1 P1 C9 C14 155.37(12) . . . . ?
C21 P1 C9 C14 -78.64(13) . . . . ?
C15 P1 C9 C14 31.90(13) . . . . ?
C1 P1 C9 C10 -75.41(12) . . . . ?
C21 P1 C9 C10 50.58(12) . . . . ?
C15 P1 C9 C10 161.12(10) . . . . ?
C14 C9 C10 C11 -55.64(17) . . . . ?
P1 C9 C10 C11 172.20(11) . . . . ?
C9 C10 C11 C12 58.78(17) . . . . ?
C10 C11 C12 C13 -58.58(18) . . . . ?
C11 C12 C13 C14 56.56(19) . . . . ?
C12 C13 C14 C9 -53.92(19) . . . . ?
C10 C9 C14 C13 52.68(17) . . . . ?
P1 C9 C14 C13 -177.49(11) . . . . ?
C1 P1 C15 C16 -40.34(12) . . . . ?
C21 P1 C15 C16 -168.44(10) . . . . ?
C9 P1 C15 C16 75.75(11) . . . . ?
C1 P1 C15 C20 87.46(12) . . . . ?
C21 P1 C15 C20 -40.64(13) . . . . ?
C9 P1 C15 C20 -156.46(11) . . . . ?
C20 C15 C16 C17 56.49(16) . . . . ?
P1 C15 C16 C17 -171.53(11) . . . . ?
C15 C16 C17 C18 -54.38(18) . . . . ?
C16 C17 C18 C19 54.53(18) . . . . ?
C17 C18 C19 C20 -57.17(18) . . . . ?
C18 C19 C20 C15 59.00(17) . . . . ?
C16 C15 C20 C19 -58.55(16) . . . . ?
P1 C15 C20 C19 173.77(10) . . . . ?
C1 P1 C21 C26 43.02(13) . . . . ?
C9 P1 C21 C26 -77.29(12) . . . . ?
C15 P1 C21 C26 171.77(11) . . . . ?
C1 P1 C21 C22 172.30(10) . . . . ?
C9 P1 C21 C22 51.99(12) . . . . ?
C15 P1 C21 C22 -58.96(12) . . . . ?
C26 C21 C22 C23 -58.66(16) . . . . ?
P1 C21 C22 C23 169.82(10) . . . . ?
C21 C22 C23 C24 58.16(17) . . . . ?
C22 C23 C24 C25 -56.85(18) . . . . ?
C23 C24 C25 C26 55.46(18) . . . . ?
C24 C25 C26 C21 -55.24(17) . . . . ?
C22 C21 C26 C25 57.07(16) . . . . ?
P1 C21 C26 C25 -172.11(11) . . . . ?
C38 N2 C27 N1 -173.09(14) . . . . ?
Si1 N2 C27 N1 -14.48(11) . . . . ?
C38 N2 C27 C28 3.3(2) . . . . ?
Si1 N2 C27 C28 161.90(13) . . . . ?
C38 N2 C27 Si1 -158.62(17) . . . . ?
C34 N1 C27 N2 162.38(14) . . . . ?
Si1 N1 C27 N2 14.68(11) . . . . ?
C34 N1 C27 C28 -14.1(2) . . . . ?
Si1 N1 C27 C28 -161.80(13) . . . . ?
C34 N1 C27 Si1 147.70(16) . . . . ?
N2 C27 C28 C33 -76.2(2) . . . . ?
N1 C27 C28 C33 99.53(18) . . . . ?
Si1 C27 C28 C33 18.0(5) . . . . ?
N2 C27 C28 C29 104.94(18) . . . . ?
N1 C27 C28 C29 -79.4(2) . . . . ?
Si1 C27 C28 C29 -160.9(4) . . . . ?
C33 C28 C29 C30 -0.6(2) . . . . ?
C27 C28 C29 C30 178.34(15) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C29 C28 C33 C32 0.9(2) . . . . ?
C27 C28 C33 C32 -178.03(15) . . . . ?
C27 N1 C34 C36 66.1(2) . . . . ?
Si1 N1 C34 C36 -157.76(14) . . . . ?
C27 N1 C34 C35 -175.91(14) . . . . ?
Si1 N1 C34 C35 -39.77(17) . . . . ?
C27 N1 C34 C37 -59.1(2) . . . . ?
Si1 N1 C34 C37 77.01(18) . . . . ?
C27 N2 C38 C40 -30.4(2) . . . . ?
Si1 N2 C38 C40 179.50(11) . . . . ?
C27 N2 C38 C39 -149.28(15) . . . . ?
Si1 N2 C38 C39 60.67(17) . . . . ?
C27 N2 C38 C41 92.61(18) . . . . ?
Si1 N2 C38 C41 -57.44(17) . . . . ?

#

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.046
######### additional information out of the cif_od #######  
_audit_creation_date             2021-11-19
_cell_oxdiff_length_a            9.87936(12)
_cell_oxdiff_length_b            9.96848(14)
_cell_oxdiff_length_c            21.1954(3)
_cell_oxdiff_angle_alpha         103.2977(11)
_cell_oxdiff_angle_beta          98.3311(10)
_cell_oxdiff_angle_gamma         90.0900(10)
_cell_oxdiff_volume              2008.64(4)
_cell_oxdiff_measurement_reflns_used 17923
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 3 0.0854
0 4 -12 0.0345
6 -1 0 0.1230
-6 0 8 0.0716
0 -6 1 0.0858
0 6 -1 0.0420
5 -2 -7 0.1138
0 2 12 0.0149
0 -4 12 0.0471
0 -1 -12 0.0384

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.3806 0.1241 3.2325 0.0936 0.3876 -0.9171
0.1761 4.0628 -12.3413 0.2036 0.8520 0.4823
6.2765 -1.1632 -0.0426 -0.1448 -0.6022 0.7851
-5.7736 -0.0525 7.5858 -0.1646 0.1572 -0.9737
0.1412 -6.4011 1.1729 0.7171 -0.6794 -0.1556
-0.0562 6.4081 -1.2859 -0.7153 0.6778 0.1701
5.4340 -1.8414 -6.7385 0.3655 -0.3475 0.8635
-0.0587 1.8181 11.8337 -0.9068 -0.2689 -0.3246
-0.2087 -4.0550 12.3577 -0.2040 -0.8494 -0.4868
0.0589 -1.1544 -12.4796 0.8621 0.3581 0.3585

#

_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463837000
_diffrn_orient_matrix_UB_12      -0.1236479000
_diffrn_orient_matrix_UB_13      -0.0578629000
_diffrn_orient_matrix_UB_21      -0.0781486000
_diffrn_orient_matrix_UB_22      0.0974388000
_diffrn_orient_matrix_UB_23      -0.0380784000
_diffrn_orient_matrix_UB_31      0.1288873000
_diffrn_orient_matrix_UB_32      0.0216288000
_diffrn_orient_matrix_UB_33      -0.0301175000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   0.50    0.60    --  105.91  45.00   0.00  168
  2  ω    103.00 142.00   0.50    0.60    --  105.91  91.00 -89.00   78
  3  ω    113.00 139.00   0.50    0.60    --  105.91  30.00-150.00   52
  4  ω    148.00 178.00   0.50    0.60    --  105.91  30.00-150.00   60
  5  ω     71.00 111.00   0.50    0.60    --  105.91-125.00   0.00   80
  6  ω     52.00 112.00   0.50    0.60    --  105.91-125.00  60.00  120
  7  ω     40.00  75.00   0.50    0.60    --  105.91 -98.00  79.69   70
  8  ω     79.00 106.00   0.50    0.60    --  105.91 -98.00  79.69   54
  9  ω     33.00  87.00   0.50    0.60    --  105.91 -94.00  90.00  108
 10  ω     51.00 105.00   0.50    0.60    --  105.91 -94.00 120.00  108
 11  ω     39.00 105.00   0.50    0.60    --  105.91 -94.00 -30.00  132
 12  ω     15.00  70.00   0.50    0.15    --   47.28 -91.00 156.00  110
 13  ω     45.00  70.00   0.50    0.60    --  105.91 -91.00 156.00   50
 14  ω     39.00 100.00   0.50    0.60    --  105.91 -94.00-120.00  122
 15  ω     51.00 106.00   0.50    0.60    --  105.91 -94.00-150.00  110
 16  ω     64.00 103.00   0.50    0.60    --  105.91 -94.00-180.00   78
 17  ω    -15.00  22.00   0.50    0.15    --   47.28 -19.00 -90.00   74
 18  ω     46.00  74.00   0.50    0.60    --  105.91 -61.00-120.00   56
 19  ω     37.00  81.00   0.50    0.60    --  105.91 -77.00 -30.00   88
 20  ω     33.00  59.00   0.50    0.60    --  105.91 -77.00 150.00   52
 21  ω    -38.00  26.00   0.50    0.15    --  -47.28  38.00-150.00  128
 22  ω    -21.00  21.00   0.50    0.15    --  -47.28  19.00-180.00   84
 23  ω    -16.00  13.00   0.50    0.15    --  -47.28  19.00 -30.00   58
 24  ω    -74.00  23.00   0.50    0.15    --  -47.28  91.00 -89.00  194
 25  ω    -82.00 -21.00   0.50    0.60    --  -91.75 125.00 -60.00  122
 26  ω    -77.00 -51.00   0.50    0.60    --  -91.75  91.00 -89.00   52
 27  ω    -63.00 -19.00   0.50    0.60    --  -91.75  61.00-180.00   88
 28  ω    -48.00 -23.00   0.50    0.60    --  -91.75  45.00-180.00   50
 29  ω    -48.00 -23.00   0.50    0.60    --  -91.75  45.00 -90.00   50
 30  ω    -48.00 -23.00   0.50    0.60    --  -91.75  45.00-150.00   50
 31  ω    -48.00 -20.00   0.50    0.60    --  -91.75  45.00  30.00   56
 32  ω    -47.00 -20.00   0.50    0.60    --  -91.75  45.00  90.00   54
 33  ω    -49.00 -21.00   0.50    0.60    --  -91.75  61.00 120.00   56
 34  ω    -48.00 -20.00   0.50    0.60    --  -91.75  45.00 120.00   56
 35  ω    -66.00 -33.00   0.50    0.60    --  -91.75  61.00  60.00   66
 36  ω   -162.00-130.00   0.50    0.60    --  -91.75 -15.00 -90.00   64
 37  ω   -162.00-125.00   0.50    0.60    --  -91.75 -15.00-150.00   74
 38  ω   -110.00 -84.00   0.50    0.60    --  -91.75 -15.00-150.00   52
 39  ω   -119.00 -79.00   0.50    0.60    --  -91.75 -15.00 -90.00   80
 40  ω   -120.00 -92.00   0.50    0.15    --  -47.28 -19.00-120.00   56
 41  ω   -119.00 -73.00   0.50    0.15    --  -47.28-125.00 -60.00   92
 42  ω   -162.00 -87.00   0.50    0.60    --  -91.75 -91.00 156.00  150
;
_diffrn_oxdiff_digest_frames     
;
01b76e03839e56eb4c264cfa7e5c74c8c503502c981
;
_diffrn_oxdiff_digest_hkl        
;
01d4c33f2cc89a305b3080e0149878933874ef
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C41 H63 N2 O2 Si1 P1 S1'






####################################################################### 
# 
# 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_MAS-002_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2350309'
loop_
_audit_author_name
_audit_author_address
'Viktoria H. Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H45 N2 O2 P S Si'
_chemical_formula_sum            'C41 H45 N2 O2 P S Si'
_chemical_formula_weight         688.91
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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'

#

_cell_length_a                   9.86550(10)
_cell_length_b                   10.66970(10)
_cell_length_c                   17.54370(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.8050(10)
_cell_angle_gamma                90
_cell_volume                     1840.19(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43659
_cell_measurement_theta_min      4.4720
_cell_measurement_theta_max      76.2920
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.792
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            53970
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.527
_diffrn_reflns_theta_max         67.984
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6680
_reflns_number_gt                6585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0492P)²+0.4073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 3048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6680
_refine_ls_number_parameters     444
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_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
S1 S 0.29976(5) 0.71674(5) 0.67519(3) 0.02127(13) Uani 1 1 d . . . . .
P1 P 0.59015(5) 0.64291(5) 0.67962(3) 0.01850(13) Uani 1 1 d . . . . .
Si1 Si 0.40822(6) 0.47376(6) 0.75812(3) 0.01873(14) Uani 1 1 d . . . . .
O1 O 0.35305(17) 0.83292(16) 0.64679(10) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.35636(19) 0.4750(2) 0.85117(11) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.4299(2) 0.6247(2) 0.70945(13) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.19962(17) 0.72343(18) 0.73103(10) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.3250(2) 0.26407(19) 0.83833(11) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.2146(2) 0.6411(2) 0.59442(14) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.2493(3) 0.6668(2) 0.52099(15) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.317300 0.727416 0.513093 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1841(3) 0.6033(3) 0.45886(15) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.208831 0.620625 0.408743 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0829(3) 0.5144(3) 0.46905(15) 0.0305(6) Uani 1 1 d . . . . .
C6 C 0.0497(2) 0.4909(3) 0.54285(15) 0.0293(5) Uani 1 1 d . . . . .
H6 H -0.018846 0.430765 0.550736 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1134(2) 0.5524(2) 0.60550(15) 0.0257(5) Uani 1 1 d . . . . .
H7 H 0.088726 0.534592 0.655557 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0132(3) 0.4446(3) 0.40244(17) 0.0420(7) Uani 1 1 d . . . . .
H8A H 0.050367 0.471803 0.355069 0.063 Uiso 1 1 calc R U . . .
H8B H -0.084624 0.462048 0.399344 0.063 Uiso 1 1 calc R U . . .
H8C H 0.028440 0.354431 0.409484 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6622(2) 0.4903(2) 0.70088(13) 0.0200(5) Uani 1 1 d . . . . .
C10 C 0.5827(2) 0.4115(2) 0.74327(13) 0.0206(5) Uani 1 1 d . . . . .
C11 C 0.6348(2) 0.2926(2) 0.76334(14) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.584921 0.238256 0.793544 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7591(2) 0.2536(2) 0.73929(15) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.793577 0.173058 0.753442 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8332(2) 0.3319(2) 0.69464(14) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.916468 0.303612 0.677083 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7855(2) 0.4510(2) 0.67587(14) 0.0225(5) Uani 1 1 d . . . . .
H14 H 0.836450 0.505379 0.646247 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6076(2) 0.6744(2) 0.57970(14) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.5952(3) 0.5759(2) 0.52738(15) 0.0265(5) Uani 1 1 d . . . . .
H16 H 0.579621 0.493149 0.544681 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6054(3) 0.5981(3) 0.45041(15) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.597786 0.530731 0.414881 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6270(3) 0.7195(3) 0.42530(14) 0.0296(5) Uani 1 1 d . . . . .
H18 H 0.632828 0.735034 0.372356 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6399(3) 0.8179(2) 0.47675(15) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.655167 0.900431 0.459002 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6306(2) 0.7965(2) 0.55435(14) 0.0229(5) Uani 1 1 d . . . . .
H20 H 0.639805 0.863974 0.589777 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6949(2) 0.7582(2) 0.73357(13) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.8368(2) 0.7481(2) 0.74251(15) 0.0248(5) Uani 1 1 d . . . . .
H22 H 0.880888 0.683513 0.716696 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9134(2) 0.8317(3) 0.78876(15) 0.0271(5) Uani 1 1 d . . . . .
H23 H 1.009586 0.823809 0.794953 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8495(3) 0.9267(2) 0.82596(15) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.901735 0.983140 0.858339 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7093(3) 0.9393(2) 0.81595(14) 0.0261(5) Uani 1 1 d . . . . .
H25 H 0.665844 1.005888 0.840406 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6320(2) 0.8549(2) 0.77018(15) 0.0247(5) Uani 1 1 d . . . . .
H26 H 0.535805 0.863386 0.763956 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2794(2) 0.3662(2) 0.86451(13) 0.0208(5) Uani 1 1 d . . . . .
C28 C 0.1448(2) 0.3872(2) 0.89702(14) 0.0223(5) Uani 1 1 d . . . . .
C29 C 0.0489(2) 0.4619(3) 0.85558(14) 0.0267(5) Uani 1 1 d . . . . .
H29 H 0.072798 0.503115 0.810596 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0806(3) 0.4770(3) 0.87903(15) 0.0314(5) Uani 1 1 d . . . . .
H30 H -0.145399 0.527122 0.849875 0.038 Uiso 1 1 calc R U . . .
C31 C -0.1155(3) 0.4182(3) 0.94560(16) 0.0327(6) Uani 1 1 d . . . . .
H31 H -0.205116 0.426042 0.961102 0.039 Uiso 1 1 calc R U . . .
C32 C -0.0191(3) 0.3483(3) 0.98909(15) 0.0307(6) Uani 1 1 d . . . . .
H32 H -0.041657 0.311124 1.035578 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1104(2) 0.3325(2) 0.96489(14) 0.0258(5) Uani 1 1 d . . . . .
H33 H 0.175904 0.284045 0.994794 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3989(2) 0.5622(2) 0.91563(14) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.5310(3) 0.6256(3) 0.89958(15) 0.0352(6) Uani 1 1 d . . . . .
H35A H 0.599841 0.561714 0.891694 0.053 Uiso 1 1 calc R U . . .
H35B H 0.562403 0.678550 0.943145 0.053 Uiso 1 1 calc R U . . .
H35C H 0.516110 0.677368 0.853514 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2915(4) 0.6606(4) 0.9266(2) 0.0619(11) Uani 1 1 d . . . . .
H36A H 0.280294 0.714198 0.881151 0.093 Uiso 1 1 calc R U . . .
H36B H 0.319859 0.711868 0.971488 0.093 Uiso 1 1 calc R U . . .
H36C H 0.204924 0.619401 0.934287 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4283(4) 0.4858(4) 0.98912(16) 0.0503(9) Uani 1 1 d . . . . .
H37A H 0.344500 0.445014 1.002459 0.075 Uiso 1 1 calc R U . . .
H37B H 0.462124 0.541684 1.030805 0.075 Uiso 1 1 calc R U . . .
H37C H 0.497071 0.421985 0.981089 0.075 Uiso 1 1 calc R U . . .
C38 C 0.2487(2) 0.1447(2) 0.82389(14) 0.0235(5) Uani 1 1 d . . . . .
C39 C 0.1214(3) 0.1666(3) 0.76962(17) 0.0329(6) Uani 1 1 d . . . . .
H39A H 0.146357 0.210974 0.723943 0.049 Uiso 1 1 calc R U . . .
H39B H 0.056040 0.217029 0.795491 0.049 Uiso 1 1 calc R U . . .
H39C H 0.080142 0.085741 0.754637 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2115(3) 0.0774(3) 0.89625(16) 0.0317(6) Uani 1 1 d . . . . .
H40A H 0.130041 0.116061 0.914454 0.048 Uiso 1 1 calc R U . . .
H40B H 0.287133 0.084290 0.935949 0.048 Uiso 1 1 calc R U . . .
H40C H 0.193420 -0.011189 0.884722 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3457(3) 0.0597(3) 0.78505(17) 0.0320(6) Uani 1 1 d . . . . .
H41A H 0.298858 -0.018194 0.769206 0.048 Uiso 1 1 calc R U . . .
H41B H 0.424500 0.040400 0.820887 0.048 Uiso 1 1 calc R U . . .
H41C H 0.376255 0.102210 0.740021 0.048 Uiso 1 1 calc R U . . .
H1 H 0.308(3) 0.410(3) 0.7156(18) 0.035(8) Uiso 1 1 d . . . . .

#


#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4502(18) . ?
S1 O1 1.4509(18) . ?
S1 C1 1.687(2) . ?
S1 C2 1.779(3) . ?
P1 C1 1.717(2) . ?
P1 C9 1.803(2) . ?
P1 C15 1.807(2) . ?
P1 C21 1.821(2) . ?
Si1 N1 1.751(2) . ?
Si1 C1 1.843(2) . ?
Si1 C10 1.884(2) . ?
Si1 H1 1.37(3) . ?
N1 C27 1.418(3) . ?
N1 C34 1.497(3) . ?
N2 C27 1.278(3) . ?
N2 C38 1.491(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 C8 1.503(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.392(3) . ?
C9 C10 1.404(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.401(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.389(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.506(3) . ?
C28 C33 1.393(3) . ?
C28 C29 1.394(4) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.515(4) . ?
C34 C36 1.515(4) . ?
C34 C37 1.532(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.520(4) . ?
C38 C39 1.529(3) . ?
C38 C40 1.529(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
O2 S1 O1 118.48(11) . . ?
O2 S1 C1 109.22(11) . . ?
O1 S1 C1 109.45(11) . . ?
O2 S1 C2 104.90(11) . . ?
O1 S1 C2 105.93(11) . . ?
C1 S1 C2 108.32(11) . . ?
C1 P1 C9 101.04(11) . . ?
C1 P1 C15 118.80(11) . . ?
C9 P1 C15 107.50(11) . . ?
C1 P1 C21 114.53(11) . . ?
C9 P1 C21 107.82(11) . . ?
C15 P1 C21 106.40(11) . . ?
N1 Si1 C1 118.64(10) . . ?
N1 Si1 C10 118.25(10) . . ?
C1 Si1 C10 95.81(11) . . ?
N1 Si1 H1 104.9(13) . . ?
C1 Si1 H1 106.9(13) . . ?
C10 Si1 H1 112.1(13) . . ?
C27 N1 C34 120.30(19) . . ?
C27 N1 Si1 110.48(15) . . ?
C34 N1 Si1 128.59(16) . . ?
S1 C1 P1 121.20(14) . . ?
S1 C1 Si1 124.00(13) . . ?
P1 C1 Si1 112.68(13) . . ?
C27 N2 C38 127.0(2) . . ?
C3 C2 C7 119.8(2) . . ?
C3 C2 S1 120.8(2) . . ?
C7 C2 S1 119.37(19) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C8 120.5(3) . . ?
C4 C5 C8 121.4(3) . . ?
C5 C6 C7 121.9(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 121.9(2) . . ?
C14 C9 P1 123.11(18) . . ?
C10 C9 P1 115.00(17) . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 Si1 127.16(19) . . ?
C9 C10 Si1 114.77(17) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C16 C15 C20 120.0(2) . . ?
C16 C15 P1 119.20(18) . . ?
C20 C15 P1 120.78(18) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.2(2) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P1 119.06(18) . . ?
C22 C21 P1 121.67(18) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N2 C27 N1 115.4(2) . . ?
N2 C27 C28 127.7(2) . . ?
N1 C27 C28 116.2(2) . . ?
C33 C28 C29 118.9(2) . . ?
C33 C28 C27 123.1(2) . . ?
C29 C28 C27 118.0(2) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
N1 C34 C35 109.1(2) . . ?
N1 C34 C36 111.8(2) . . ?
C35 C34 C36 109.6(3) . . ?
N1 C34 C37 109.1(2) . . ?
C35 C34 C37 106.8(2) . . ?
C36 C34 C37 110.3(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C41 104.94(19) . . ?
N2 C38 C39 110.6(2) . . ?
C41 C38 C39 109.1(2) . . ?
N2 C38 C40 114.4(2) . . ?
C41 C38 C40 107.2(2) . . ?
C39 C38 C40 110.3(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C1 Si1 N1 C27 149.57(15) . . . . ?
C10 Si1 N1 C27 -95.33(17) . . . . ?
C1 Si1 N1 C34 -39.7(2) . . . . ?
C10 Si1 N1 C34 75.4(2) . . . . ?
O2 S1 C1 P1 -154.07(14) . . . . ?
O1 S1 C1 P1 -22.86(19) . . . . ?
C2 S1 C1 P1 92.20(17) . . . . ?
O2 S1 C1 Si1 43.69(18) . . . . ?
O1 S1 C1 Si1 174.89(14) . . . . ?
C2 S1 C1 Si1 -70.04(17) . . . . ?
C9 P1 C1 S1 -157.45(15) . . . . ?
C15 P1 C1 S1 -40.3(2) . . . . ?
C21 P1 C1 S1 86.96(17) . . . . ?
C9 P1 C1 Si1 6.64(15) . . . . ?
C15 P1 C1 Si1 123.83(13) . . . . ?
C21 P1 C1 Si1 -108.94(13) . . . . ?
N1 Si1 C1 S1 -72.95(18) . . . . ?
C10 Si1 C1 S1 160.36(15) . . . . ?
N1 Si1 C1 P1 123.47(12) . . . . ?
C10 Si1 C1 P1 -3.22(14) . . . . ?
O2 S1 C2 C3 150.3(2) . . . . ?
O1 S1 C2 C3 24.2(2) . . . . ?
C1 S1 C2 C3 -93.1(2) . . . . ?
O2 S1 C2 C7 -31.2(2) . . . . ?
O1 S1 C2 C7 -157.31(19) . . . . ?
C1 S1 C2 C7 85.3(2) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
S1 C2 C3 C4 177.91(19) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C8 -179.3(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C8 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
S1 C2 C7 C6 -178.20(19) . . . . ?
C1 P1 C9 C14 169.6(2) . . . . ?
C15 P1 C9 C14 44.4(2) . . . . ?
C21 P1 C9 C14 -70.0(2) . . . . ?
C1 P1 C9 C10 -8.86(19) . . . . ?
C15 P1 C9 C10 -134.04(17) . . . . ?
C21 P1 C9 C10 111.61(18) . . . . ?
C14 C9 C10 C11 3.1(3) . . . . ?
P1 C9 C10 C11 -178.41(17) . . . . ?
C14 C9 C10 Si1 -170.99(18) . . . . ?
P1 C9 C10 Si1 7.5(2) . . . . ?
N1 Si1 C10 C11 56.9(2) . . . . ?
C1 Si1 C10 C11 -176.1(2) . . . . ?
N1 Si1 C10 C9 -129.65(17) . . . . ?
C1 Si1 C10 C9 -2.67(19) . . . . ?
C9 C10 C11 C12 -2.2(3) . . . . ?
Si1 C10 C11 C12 171.09(19) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
C10 C9 C14 C13 -1.5(3) . . . . ?
P1 C9 C14 C13 -179.80(18) . . . . ?
C1 P1 C15 C16 -78.5(2) . . . . ?
C9 P1 C15 C16 35.2(2) . . . . ?
C21 P1 C15 C16 150.52(19) . . . . ?
C1 P1 C15 C20 100.2(2) . . . . ?
C9 P1 C15 C20 -146.09(19) . . . . ?
C21 P1 C15 C20 -30.8(2) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
P1 C15 C16 C17 178.7(2) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
P1 C15 C20 C19 -178.26(18) . . . . ?
C1 P1 C21 C26 -25.6(2) . . . . ?
C9 P1 C21 C26 -137.15(19) . . . . ?
C15 P1 C21 C26 107.8(2) . . . . ?
C1 P1 C21 C22 150.9(2) . . . . ?
C9 P1 C21 C22 39.3(2) . . . . ?
C15 P1 C21 C22 -75.7(2) . . . . ?
C26 C21 C22 C23 1.5(4) . . . . ?
P1 C21 C22 C23 -174.96(19) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
P1 C21 C26 C25 175.70(19) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C38 N2 C27 N1 -161.4(2) . . . . ?
C38 N2 C27 C28 8.9(4) . . . . ?
C34 N1 C27 N2 -129.8(2) . . . . ?
Si1 N1 C27 N2 41.8(2) . . . . ?
C34 N1 C27 C28 58.8(3) . . . . ?
Si1 N1 C27 C28 -129.59(18) . . . . ?
N2 C27 C28 C33 66.3(3) . . . . ?
N1 C27 C28 C33 -123.5(3) . . . . ?
N2 C27 C28 C29 -111.5(3) . . . . ?
N1 C27 C28 C29 58.6(3) . . . . ?
C33 C28 C29 C30 -3.1(4) . . . . ?
C27 C28 C29 C30 174.8(2) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 2.0(4) . . . . ?
C30 C31 C32 C33 -2.6(4) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C29 C28 C33 C32 2.5(4) . . . . ?
C27 C28 C33 C32 -175.3(2) . . . . ?
C27 N1 C34 C35 150.7(2) . . . . ?
Si1 N1 C34 C35 -19.2(3) . . . . ?
C27 N1 C34 C36 -87.8(3) . . . . ?
Si1 N1 C34 C36 102.2(3) . . . . ?
C27 N1 C34 C37 34.4(3) . . . . ?
Si1 N1 C34 C37 -135.5(2) . . . . ?
C27 N2 C38 C41 173.9(2) . . . . ?
C27 N2 C38 C39 56.4(3) . . . . ?
C27 N2 C38 C40 -68.8(3) . . . . ?

#

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.040
######### additional information out of the cif_od #######  
_audit_creation_date             2022-04-25
_cell_oxdiff_length_a            9.86533(8)
_cell_oxdiff_length_b            10.66896(8)
_cell_oxdiff_length_c            17.54476(14)
_cell_oxdiff_angle_alpha         89.9968(6)
_cell_oxdiff_angle_beta          94.7868(7)
_cell_oxdiff_angle_gamma         90.0044(6)
_cell_oxdiff_volume              1840.19(2)
_cell_oxdiff_measurement_reflns_used 43659
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 11 0.0288
-5 1 -5 0.0898
0 2 -11 0.0383
6 -1 1 0.0800
-3 -1 10 0.0564
-3 3 9 0.0685
0 6 -6 0.0379
3 -3 -9 0.0624
0 -6 6 0.0546
0 4 9 0.0459
1 -2 -11 0.0457
0 -4 -9 0.0561
5 3 5 0.0639
0 0 11 0.0320
0 0 -11 0.0383
-5 -3 -5 0.1110
-2 -1 -2 0.1110
2 -2 1 0.0577

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.6144 -2.0521 10.8753 0.0746 0.3084 -0.9483
-5.2517 1.4820 -5.2436 -0.2289 -0.9553 0.1870
-0.0154 2.0962 -10.8140 -0.0960 -0.3977 0.9125
6.2632 -0.7646 1.0764 0.2273 0.9500 0.2142
-2.6829 -1.5000 10.4053 0.0341 -0.0250 -0.9991
-3.3069 3.2194 8.6532 0.5502 -0.4208 -0.7212
0.2294 5.9898 -5.7153 0.5848 -0.4489 0.6756
3.3206 -2.5519 -9.2497 -0.4842 0.3702 0.7928
-0.2421 -5.9779 5.7490 -0.5828 0.4474 -0.6784
0.0244 4.4610 8.6774 0.8635 -0.0215 -0.5038
1.1384 -2.3262 -10.6665 -0.6036 0.0146 0.7971
0.0036 -4.4176 -8.7409 -0.8588 0.0214 0.5118
4.8688 2.8888 4.9279 0.7598 0.6498 -0.0205
0.0733 -0.1671 11.3339 0.3629 0.3118 -0.8781
-0.0492 0.1820 -11.3373 -0.3600 -0.3093 0.8802
-4.8567 -2.8805 -4.9737 -0.7597 -0.6498 0.0249
-1.9969 -1.0023 -1.9957 -0.2874 -0.2760 0.0132
1.9978 -1.9971 1.0076 -0.1295 0.4179 -0.0480

#

_oxdiff_exptl_absorpt_empirical_full_min 0.748
_oxdiff_exptl_absorpt_empirical_full_max 1.698
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461259000
_diffrn_orient_matrix_UB_12      0.1279441000
_diffrn_orient_matrix_UB_13      0.0336111000
_diffrn_orient_matrix_UB_21      0.1404443000
_diffrn_orient_matrix_UB_22      -0.0557358000
_diffrn_orient_matrix_UB_23      0.0257765000
_diffrn_orient_matrix_UB_31      0.0520051000
_diffrn_orient_matrix_UB_32      0.0370705000
_diffrn_orient_matrix_UB_33      -0.0772664000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -34.00   0.50    0.20    --  -47.28 -38.00 -40.00  172
  2  ω    -40.00  26.00   0.50    0.20    --  -47.28  38.00 114.00  132
  3  ω     35.00 120.00   0.50    0.20    --   47.28  38.00 114.00  170
  4  ω    -26.00  46.00   0.50    0.20    --   47.28 -38.00 -40.00  144
  5  ω   -165.00 -78.00   0.50    0.80    --  -91.75 -38.00 -40.00  174
  6  ω     93.00 178.00   0.50    0.80    --  105.91  38.00 114.00  170
  7  ω   -119.00 -73.00   0.50    0.20    --  -47.28-125.00 -60.00   92
  8  ω   -119.00 -73.00   0.50    0.20    --  -47.28-125.00 120.00   92
  9  ω    -40.00  26.00   0.50    0.20    --  -47.28  38.00-120.00  132
 10  ω    -40.00  26.00   0.50    0.20    --  -47.28  38.00-180.00  132
 11  ω   -119.00 -73.00   0.50    0.20    --  -47.28-125.00 -90.00   92
 12  ω     34.00  95.00   0.50    0.20    --   47.28-125.00   0.00  122
 13  ω    -48.00 -20.00   0.50    0.80    --  -91.75  45.00-150.00   56
 14  ω    -48.00 -20.00   0.50    0.80    --  -91.75  45.00 -90.00   56
 15  ω   -166.00 -78.00   0.50    0.80    --  -91.75 -15.00  30.00  176
 16  ω    -68.00 -19.00   0.50    0.80    --  -91.75  61.00 -60.00   98
 17  ω    -85.00 -19.00   0.50    0.80    --  -91.75 125.00  30.00  132
 18  ω    -48.00 -20.00   0.50    0.80    --  -91.75  45.00 -60.00   56
 19  ω   -163.00 -77.00   0.50    0.80    --  -91.75 -56.00-165.16  172
 20  ω    -85.00 -19.00   0.50    0.80    --  -91.75 125.00-180.00  132
 21  ω    -48.00 -20.00   0.50    0.80    --  -91.75  45.00 120.00   56
 22  ω     93.00 178.00   0.50    0.80    --  105.91  45.00  30.00  170
 23  ω     33.00 108.00   0.50    0.80    --  105.91 -77.00 -30.00  150
 24  ω     33.00 106.00   0.50    0.80    --  105.91 -94.00 120.00  146
 25  ω     34.00 112.00   0.50    0.80    --  105.91-125.00  30.00  156
 26  ω     33.00  74.00   0.50    0.80    --  105.91 -61.00 120.00   82
 27  ω     34.00 112.00   0.50    0.80    --  105.91-125.00-150.00  156
 28  ω     34.00 112.00   0.50    0.80    --  105.91-125.00 -90.00  156
 29  ω     33.00  74.00   0.50    0.80    --  105.91 -61.00 -30.00   82
 30  ω     33.00  74.00   0.50    0.80    --  105.91 -61.00-180.00   82
 31  ω     34.00 112.00   0.50    0.80    --  105.91-125.00 -30.00  156
 32  ω     33.00 106.00   0.50    0.80    --  105.91 -96.00  46.18  146
 33  ω     33.00  74.00   0.50    0.80    --  105.91 -61.00 -60.00   82
 34  ω     33.00  74.00   0.50    0.80    --  105.91 -61.00  90.00   82
 35  ω     93.00 178.00   0.50    0.80    --  105.91  45.00-180.00  170
 36  ω     33.00  74.00   0.50    0.80    --  105.91 -61.00-120.00   82
 37  ω     33.00 106.00   0.50    0.80    --  105.91 -94.00  90.00  146
 38  ω     33.00 106.00   0.50    0.80    --  105.91 -94.00  60.00  146
 39  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00  60.00  188
 40  ω   -119.00 -32.00   0.50    0.20    --  -47.28 -57.00 150.00  174
 41  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00 120.00  188
 42  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00-120.00  188
 43  ω   -119.00 -32.00   0.50    0.20    --  -47.28 -57.00 -90.00  174
 44  ω     25.00 119.00   0.50    0.20    --   47.28  77.00-180.00  188
 45  ω     25.00 119.00   0.50    0.20    --   47.28  77.00   0.00  188
 46  ω     25.00 119.00   0.50    0.20    --   47.28  77.00-120.00  188
 47  ω     25.00 119.00   0.50    0.20    --   47.28  77.00 -60.00  188
 48  ω   -163.00 -74.00   0.50    0.80    --  -91.75 -64.00-126.42  178
 49  ω   -163.00 -70.00   0.50    0.80    --  -91.75 -74.00  19.63  186
 50  ω   -163.00 -69.00   0.50    0.80    --  -91.75 -77.00 150.00  188
 51  ω   -163.00 -70.00   0.50    0.80    --  -91.75 -74.00 -49.87  186
 52  ω   -163.00 -69.00   0.50    0.80    --  -91.75 -76.00  70.69  188
 53  ω   -163.00 -69.00   0.50    0.80    --  -91.75 -76.00 -70.88  188
 54  ω   -163.00 -74.00   0.50    0.80    --  -91.75 -64.00 -98.79  178
 55  ω   -163.00 -69.00   0.50    0.80    --  -91.75 -77.00  43.18  188
 56  ω   -163.00 -69.00   0.50    0.80    --  -91.75 -77.00-180.00  188
 57  ω   -163.00 -71.00   0.50    0.80    --  -91.75 -72.00 -27.68  184
 58  ω   -163.00 -71.00   0.50    0.80    --  -91.75 -71.00 100.89  184
;
_diffrn_oxdiff_digest_frames     
;
01bea40c6f59478fabc58de725c1a6b01f08448c247
;
_diffrn_oxdiff_digest_hkl        
;
01e26f5776cfa529c6884a56d09d417a853467
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C30 H40 N2 O2 Si1 P1 S1'






####################################################################### 
# 
# 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_MAS-014_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2366469'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 N3 P S2 Si'
_chemical_formula_sum            'C36 H38 N3 P S2 Si'
_chemical_formula_weight         635.87
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.81430(10)
_cell_length_b                   14.40780(10)
_cell_length_c                   17.4032(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.3500(10)
_cell_angle_gamma                90
_cell_volume                     3384.13(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29052
_cell_measurement_theta_min      3.2620
_cell_measurement_theta_max      76.3530
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    2.431
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            45900
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.275
_diffrn_reflns_theta_max         76.881
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7005
_reflns_number_gt                6443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0491P)²+1.5226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7005
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Si1 Si 0.70009(3) 0.38525(2) 0.77590(2) 0.01735(9) Uani 1 1 d . . . . .
N1 N 0.60753(10) 0.60876(9) 0.67061(10) 0.0381(3) Uani 1 1 d . . . . .
C1 C 0.74601(10) 0.49135(9) 0.74974(8) 0.0188(3) Uani 1 1 d . . . . .
S2 S 0.80233(3) 0.21770(3) 0.88505(2) 0.03057(10) Uani 1 1 d . . . . .
S1 S 0.79374(3) 0.24593(2) 0.71029(2) 0.02613(9) Uani 1 1 d . . . . .
P1 P 0.86326(2) 0.52021(2) 0.75988(2) 0.01607(9) Uani 1 1 d . . . . .
N2 N 0.56839(8) 0.37701(8) 0.71081(7) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.67092(10) 0.55675(9) 0.70627(9) 0.0236(3) Uani 1 1 d . . . . .
N3 N 0.63608(8) 0.40536(8) 0.84407(7) 0.0199(2) Uani 1 1 d . . . . .
C3 C 0.95449(9) 0.43715(9) 0.82229(8) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.97458(10) 0.42777(9) 0.90751(8) 0.0207(3) Uani 1 1 d . . . . .
H4 H 0.939006 0.463817 0.931463 0.025 Uiso 1 1 calc R U . . .
C5 C 1.04629(10) 0.36598(10) 0.95715(9) 0.0227(3) Uani 1 1 d . . . . .
H5 H 1.059783 0.359491 1.015188 0.027 Uiso 1 1 calc R U . . .
C6 C 1.09863(10) 0.31341(9) 0.92248(9) 0.0232(3) Uani 1 1 d . . . . .
H6 H 1.148046 0.271185 0.956833 0.028 Uiso 1 1 calc R U . . .
C7 C 1.07884(10) 0.32246(10) 0.83775(9) 0.0242(3) Uani 1 1 d . . . . .
H7 H 1.114405 0.286086 0.813998 0.029 Uiso 1 1 calc R U . . .
C8 C 1.00713(10) 0.38460(9) 0.78750(9) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.994040 0.391215 0.729549 0.025 Uiso 1 1 calc R U . . .
C9 C 0.90616(10) 0.63038(9) 0.81345(8) 0.0179(3) Uani 1 1 d . . . . .
C10 C 1.00791(10) 0.65001(10) 0.84899(8) 0.0206(3) Uani 1 1 d . . . . .
H10 H 1.053355 0.605939 0.844793 0.025 Uiso 1 1 calc R U . . .
C11 C 1.04246(10) 0.73363(10) 0.89030(8) 0.0224(3) Uani 1 1 d . . . . .
H11 H 1.111469 0.746596 0.914584 0.027 Uiso 1 1 calc R U . . .
C12 C 0.97603(11) 0.79831(10) 0.89609(8) 0.0227(3) Uani 1 1 d . . . . .
H12 H 0.999686 0.855705 0.924012 0.027 Uiso 1 1 calc R U . . .
C13 C 0.87520(11) 0.77938(10) 0.86122(9) 0.0225(3) Uani 1 1 d . . . . .
H13 H 0.830104 0.823937 0.865298 0.027 Uiso 1 1 calc R U . . .
C14 C 0.83978(10) 0.69525(9) 0.82022(8) 0.0203(3) Uani 1 1 d . . . . .
H14 H 0.770812 0.682132 0.797001 0.024 Uiso 1 1 calc R U . . .
C15 C 0.87076(10) 0.52787(9) 0.65891(8) 0.0190(3) Uani 1 1 d . . . . .
C16 C 0.94367(11) 0.57952(10) 0.64709(9) 0.0228(3) Uani 1 1 d . . . . .
H16 H 0.989525 0.615280 0.692148 0.027 Uiso 1 1 calc R U . . .
C17 C 0.94906(12) 0.57854(10) 0.56918(9) 0.0261(3) Uani 1 1 d . . . . .
H17 H 0.998624 0.613616 0.560903 0.031 Uiso 1 1 calc R U . . .
C18 C 0.88160(12) 0.52599(10) 0.50328(9) 0.0248(3) Uani 1 1 d . . . . .
H18 H 0.885248 0.525454 0.450048 0.030 Uiso 1 1 calc R U . . .
C19 C 0.80935(11) 0.47457(10) 0.51494(9) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.763536 0.438954 0.469742 0.029 Uiso 1 1 calc R U . . .
C20 C 0.80373(10) 0.47499(10) 0.59272(9) 0.0220(3) Uani 1 1 d . . . . .
H20 H 0.754388 0.439378 0.600829 0.026 Uiso 1 1 calc R U . . .
C21 C 0.54855(10) 0.39625(9) 0.77774(9) 0.0198(3) Uani 1 1 d . . . . .
C22 C 0.45044(10) 0.41052(10) 0.78010(9) 0.0218(3) Uani 1 1 d . . . . .
C23 C 0.40408(11) 0.49677(10) 0.75657(10) 0.0267(3) Uani 1 1 d . . . . .
H23 H 0.432329 0.543532 0.734841 0.032 Uiso 1 1 calc R U . . .
C24 C 0.31637(11) 0.51366(11) 0.76516(10) 0.0317(3) Uani 1 1 d . . . . .
H24 H 0.284143 0.571989 0.748978 0.038 Uiso 1 1 calc R U . . .
C25 C 0.27599(11) 0.44530(12) 0.79738(11) 0.0333(4) Uani 1 1 d . . . . .
H25 H 0.216856 0.457476 0.804469 0.040 Uiso 1 1 calc R U . . .
C26 C 0.32137(11) 0.35907(12) 0.81941(10) 0.0309(3) Uani 1 1 d . . . . .
H26 H 0.292545 0.312253 0.840564 0.037 Uiso 1 1 calc R U . . .
C27 C 0.40879(10) 0.34104(10) 0.81060(9) 0.0251(3) Uani 1 1 d . . . . .
H27 H 0.439719 0.281979 0.825224 0.030 Uiso 1 1 calc R U . . .
C28 C 0.50239(10) 0.34809(10) 0.62315(9) 0.0244(3) Uani 1 1 d . . . . .
C29 C 0.48379(14) 0.24393(12) 0.62389(11) 0.0389(4) Uani 1 1 d . . . . .
H29A H 0.443645 0.222731 0.566283 0.058 Uiso 1 1 calc R U . . .
H29B H 0.448518 0.231284 0.659598 0.058 Uiso 1 1 calc R U . . .
H29C H 0.547284 0.210926 0.646252 0.058 Uiso 1 1 calc R U . . .
C30 C 0.55781(11) 0.36863(11) 0.56802(9) 0.0282(3) Uani 1 1 d . . . . .
H30A H 0.517545 0.348644 0.510043 0.042 Uiso 1 1 calc R U . . .
H30B H 0.620912 0.334980 0.589932 0.042 Uiso 1 1 calc R U . . .
H30C H 0.570530 0.435437 0.568695 0.042 Uiso 1 1 calc R U . . .
C31 C 0.40509(12) 0.40200(14) 0.58760(11) 0.0395(4) Uani 1 1 d . . . . .
H31A H 0.368537 0.386865 0.527755 0.059 Uiso 1 1 calc R U . . .
H31B H 0.419062 0.468726 0.593735 0.059 Uiso 1 1 calc R U . . .
H31C H 0.365168 0.385015 0.618479 0.059 Uiso 1 1 calc R U . . .
C32 C 0.66035(10) 0.43014(10) 0.93368(9) 0.0235(3) Uani 1 1 d . . . . .
C33 C 0.60267(13) 0.51547(13) 0.94012(10) 0.0364(4) Uani 1 1 d . . . . .
H33A H 0.610080 0.565326 0.904848 0.055 Uiso 1 1 calc R U . . .
H33B H 0.628524 0.536286 0.998919 0.055 Uiso 1 1 calc R U . . .
H33C H 0.532406 0.499556 0.920745 0.055 Uiso 1 1 calc R U . . .
C34 C 0.64089(12) 0.34733(13) 0.97984(10) 0.0346(4) Uani 1 1 d . . . . .
H34A H 0.569568 0.334822 0.956812 0.052 Uiso 1 1 calc R U . . .
H34B H 0.665111 0.361574 1.040099 0.052 Uiso 1 1 calc R U . . .
H34C H 0.675548 0.292572 0.972158 0.052 Uiso 1 1 calc R U . . .
C35 C 0.77044(11) 0.45271(11) 0.97241(9) 0.0268(3) Uani 1 1 d . . . . .
H35A H 0.807865 0.398691 0.967420 0.040 Uiso 1 1 calc R U . . .
H35B H 0.791470 0.468438 1.032093 0.040 Uiso 1 1 calc R U . . .
H35C H 0.782924 0.505548 0.942675 0.040 Uiso 1 1 calc R U . . .
C36 C 0.77260(9) 0.27496(9) 0.79477(9) 0.0192(3) Uani 1 1 d . . . . .

#


#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8063(14) . ?
Si1 N2 1.8115(12) . ?
Si1 N3 1.8216(12) . ?
Si1 C36 1.8697(14) . ?
Si1 C21 2.2639(14) . ?
N1 C2 1.161(2) . ?
C1 C2 1.4155(19) . ?
C1 P1 1.7229(13) . ?
S2 C36 1.6650(14) . ?
S1 C36 1.6776(14) . ?
P1 C3 1.7967(13) . ?
P1 C15 1.8092(13) . ?
P1 C9 1.8176(13) . ?
N2 C21 1.3425(18) . ?
N2 C28 1.4921(17) . ?
N3 C21 1.3405(18) . ?
N3 C32 1.4921(17) . ?
C3 C8 1.3918(19) . ?
C3 C4 1.3937(18) . ?
C4 C5 1.3823(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3889(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.3964(19) . ?
C9 C10 1.4021(19) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3947(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 C20 1.3965(19) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4851(18) . ?
C22 C27 1.391(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.526(2) . ?
C28 C29 1.527(2) . ?
C28 C30 1.527(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.521(2) . ?
C32 C33 1.528(2) . ?
C32 C34 1.531(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 Si1 N2 108.56(6) . . ?
C1 Si1 N3 112.39(6) . . ?
N2 Si1 N3 72.66(5) . . ?
C1 Si1 C36 120.98(6) . . ?
N2 Si1 C36 116.54(6) . . ?
N3 Si1 C36 115.88(6) . . ?
C1 Si1 C21 115.03(6) . . ?
N2 Si1 C21 36.37(5) . . ?
N3 Si1 C21 36.31(5) . . ?
C36 Si1 C21 123.94(5) . . ?
C2 C1 P1 115.53(10) . . ?
C2 C1 Si1 113.80(10) . . ?
P1 C1 Si1 130.32(8) . . ?
C1 P1 C3 112.12(6) . . ?
C1 P1 C15 112.23(6) . . ?
C3 P1 C15 107.19(6) . . ?
C1 P1 C9 112.82(6) . . ?
C3 P1 C9 104.76(6) . . ?
C15 P1 C9 107.24(6) . . ?
C21 N2 C28 131.23(12) . . ?
C21 N2 Si1 90.49(8) . . ?
C28 N2 Si1 137.76(10) . . ?
N1 C2 C1 178.25(16) . . ?
C21 N3 C32 130.86(12) . . ?
C21 N3 Si1 90.12(8) . . ?
C32 N3 Si1 138.84(9) . . ?
C8 C3 C4 119.87(12) . . ?
C8 C3 P1 121.07(10) . . ?
C4 C3 P1 119.03(10) . . ?
C5 C4 C3 119.96(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.21(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.03(13) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.12(13) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 119.81(13) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C14 C9 C10 119.61(12) . . ?
C14 C9 P1 121.22(10) . . ?
C10 C9 P1 119.17(10) . . ?
C11 C10 C9 120.23(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.93(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.23(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.29(13) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.70(13) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C16 C15 C20 119.99(12) . . ?
C16 C15 P1 122.49(10) . . ?
C20 C15 P1 117.41(10) . . ?
C17 C16 C15 119.83(13) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.86(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.38(13) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.07(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 119.86(13) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
N3 C21 N2 106.70(11) . . ?
N3 C21 C22 124.95(12) . . ?
N2 C21 C22 128.27(12) . . ?
N3 C21 Si1 53.58(7) . . ?
N2 C21 Si1 53.14(7) . . ?
C22 C21 Si1 175.99(10) . . ?
C27 C22 C23 120.68(13) . . ?
C27 C22 C21 120.27(12) . . ?
C23 C22 C21 118.91(13) . . ?
C24 C23 C22 119.53(14) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.87(14) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.46(14) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.24(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 119.19(14) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
N2 C28 C31 112.56(12) . . ?
N2 C28 C29 108.08(12) . . ?
C31 C28 C29 111.11(14) . . ?
N2 C28 C30 107.03(11) . . ?
C31 C28 C30 108.02(13) . . ?
C29 C28 C30 109.96(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C35 105.47(11) . . ?
N3 C32 C33 111.61(12) . . ?
C35 C32 C33 108.99(13) . . ?
N3 C32 C34 110.22(12) . . ?
C35 C32 C34 109.49(12) . . ?
C33 C32 C34 110.90(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S2 C36 S1 129.13(8) . . ?
S2 C36 Si1 119.75(8) . . ?
S1 C36 Si1 111.06(7) . . ?

#

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si1 C1 C2 17.89(12) . . . . ?
N3 Si1 C1 C2 -60.48(12) . . . . ?
C36 Si1 C1 C2 156.59(10) . . . . ?
C21 Si1 C1 C2 -20.79(12) . . . . ?
N2 Si1 C1 P1 -154.86(9) . . . . ?
N3 Si1 C1 P1 126.77(9) . . . . ?
C36 Si1 C1 P1 -16.16(13) . . . . ?
C21 Si1 C1 P1 166.46(8) . . . . ?
C2 C1 P1 C3 175.83(10) . . . . ?
Si1 C1 P1 C3 -11.52(12) . . . . ?
C2 C1 P1 C15 -63.45(12) . . . . ?
Si1 C1 P1 C15 109.19(10) . . . . ?
C2 C1 P1 C9 57.83(12) . . . . ?
Si1 C1 P1 C9 -129.52(9) . . . . ?
C1 Si1 N2 C21 -107.26(9) . . . . ?
N3 Si1 N2 C21 1.17(8) . . . . ?
C36 Si1 N2 C21 111.97(9) . . . . ?
C1 Si1 N2 C28 80.89(14) . . . . ?
N3 Si1 N2 C28 -170.69(15) . . . . ?
C36 Si1 N2 C28 -59.89(15) . . . . ?
C21 Si1 N2 C28 -171.86(18) . . . . ?
C1 Si1 N3 C21 102.25(9) . . . . ?
N2 Si1 N3 C21 -1.17(8) . . . . ?
C36 Si1 N3 C21 -112.81(9) . . . . ?
C1 Si1 N3 C32 -72.86(15) . . . . ?
N2 Si1 N3 C32 -176.28(15) . . . . ?
C36 Si1 N3 C32 72.08(15) . . . . ?
C21 Si1 N3 C32 -175.11(19) . . . . ?
C1 P1 C3 C8 116.32(11) . . . . ?
C15 P1 C3 C8 -7.27(13) . . . . ?
C9 P1 C3 C8 -121.00(11) . . . . ?
C1 P1 C3 C4 -65.71(12) . . . . ?
C15 P1 C3 C4 170.70(10) . . . . ?
C9 P1 C3 C4 56.97(12) . . . . ?
C8 C3 C4 C5 -0.4(2) . . . . ?
P1 C3 C4 C5 -178.35(10) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C6 C7 C8 C3 -0.6(2) . . . . ?
C4 C3 C8 C7 0.6(2) . . . . ?
P1 C3 C8 C7 178.51(11) . . . . ?
C1 P1 C9 C14 -18.82(13) . . . . ?
C3 P1 C9 C14 -141.05(11) . . . . ?
C15 P1 C9 C14 105.25(11) . . . . ?
C1 P1 C9 C10 160.77(10) . . . . ?
C3 P1 C9 C10 38.54(12) . . . . ?
C15 P1 C9 C10 -75.16(12) . . . . ?
C14 C9 C10 C11 -0.33(19) . . . . ?
P1 C9 C10 C11 -179.93(10) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C9 -0.8(2) . . . . ?
C10 C9 C14 C13 0.88(19) . . . . ?
P1 C9 C14 C13 -179.53(10) . . . . ?
C1 P1 C15 C16 157.17(11) . . . . ?
C3 P1 C15 C16 -79.31(12) . . . . ?
C9 P1 C15 C16 32.74(13) . . . . ?
C1 P1 C15 C20 -26.68(12) . . . . ?
C3 P1 C15 C20 96.84(11) . . . . ?
C9 P1 C15 C20 -151.11(10) . . . . ?
C20 C15 C16 C17 0.3(2) . . . . ?
P1 C15 C16 C17 176.37(11) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
C18 C19 C20 C15 0.4(2) . . . . ?
C16 C15 C20 C19 -0.5(2) . . . . ?
P1 C15 C20 C19 -176.77(10) . . . . ?
C32 N3 C21 N2 177.32(13) . . . . ?
Si1 N3 C21 N2 1.57(10) . . . . ?
C32 N3 C21 C22 0.3(2) . . . . ?
Si1 N3 C21 C22 -175.41(12) . . . . ?
C32 N3 C21 Si1 175.74(16) . . . . ?
C28 N2 C21 N3 171.14(13) . . . . ?
Si1 N2 C21 N3 -1.58(10) . . . . ?
C28 N2 C21 C22 -12.0(2) . . . . ?
Si1 N2 C21 C22 175.27(13) . . . . ?
C28 N2 C21 Si1 172.73(16) . . . . ?
N3 C21 C22 C27 -79.99(18) . . . . ?
N2 C21 C22 C27 103.69(17) . . . . ?
N3 C21 C22 C23 95.80(17) . . . . ?
N2 C21 C22 C23 -80.52(19) . . . . ?
C27 C22 C23 C24 1.1(2) . . . . ?
C21 C22 C23 C24 -174.64(14) . . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C25 C26 C27 C22 0.5(2) . . . . ?
C23 C22 C27 C26 -1.5(2) . . . . ?
C21 C22 C27 C26 174.16(14) . . . . ?
C21 N2 C28 C31 42.2(2) . . . . ?
Si1 N2 C28 C31 -148.63(13) . . . . ?
C21 N2 C28 C29 -80.85(18) . . . . ?
Si1 N2 C28 C29 88.29(17) . . . . ?
C21 N2 C28 C30 160.75(14) . . . . ?
Si1 N2 C28 C30 -30.10(18) . . . . ?
C21 N3 C32 C35 -166.20(14) . . . . ?
Si1 N3 C32 C35 7.33(19) . . . . ?
C21 N3 C32 C33 -48.0(2) . . . . ?
Si1 N3 C32 C33 125.55(14) . . . . ?
C21 N3 C32 C34 75.72(18) . . . . ?
Si1 N3 C32 C34 -110.76(15) . . . . ?
C1 Si1 C36 S2 124.47(8) . . . . ?
N2 Si1 C36 S2 -99.90(9) . . . . ?
N3 Si1 C36 S2 -17.25(10) . . . . ?
C21 Si1 C36 S2 -58.39(10) . . . . ?
C1 Si1 C36 S1 -58.28(9) . . . . ?
N2 Si1 C36 S1 77.35(8) . . . . ?
N3 Si1 C36 S1 160.00(6) . . . . ?
C21 Si1 C36 S1 118.86(7) . . . . ?

#

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.049
######### additional information out of the cif_od #######  
_audit_creation_date             2022-05-04
_cell_oxdiff_length_a            14.8212(3)
_cell_oxdiff_length_b            14.3993(2)
_cell_oxdiff_length_c            17.4054(3)
_cell_oxdiff_angle_alpha         90.0111(13)
_cell_oxdiff_angle_beta          114.3497(17)
_cell_oxdiff_angle_gamma         89.9906(14)
_cell_oxdiff_volume              3384.14(10)
_cell_oxdiff_measurement_reflns_used 29052
_oxdiff_exptl_absorpt_empirical_full_min 0.692
_oxdiff_exptl_absorpt_empirical_full_max 1.565
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1076964000
_diffrn_orient_matrix_UB_12      -0.0263681000
_diffrn_orient_matrix_UB_13      0.0183598000
_diffrn_orient_matrix_UB_21      0.0329265000
_diffrn_orient_matrix_UB_22      0.0313187000
_diffrn_orient_matrix_UB_23      0.0922510000
_diffrn_orient_matrix_UB_31      -0.0182850000
_diffrn_orient_matrix_UB_32      -0.0988456000
_diffrn_orient_matrix_UB_33      0.0243173000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -2.00   0.50    0.35    --  -47.28 106.00 -51.00  140
  2  ω     24.00  73.00   0.50    0.35    --   47.28-106.00-150.00   98
  3  ω   -141.00 -87.00   0.50    1.40    --  -91.75-106.00-150.00  108
  4  ω    117.00 142.00   0.50    1.40    --  105.91 106.00 -51.00   50
  5  ω     68.00 107.00   0.50    1.40    --  105.91-106.00-150.00   78
  6  ω     35.00  62.00   0.50    1.40    --  105.91-106.00-150.00   54
  7  ω   -119.00 -92.00   0.50    0.35    --  -47.28-125.00 -60.00   54
  8  ω   -105.00 -78.00   0.50    0.35    --  -47.28-125.00  60.00   54
  9  ω   -119.00 -92.00   0.50    0.35    --  -47.28-125.00  30.00   54
 10  ω   -116.00 -89.00   0.50    0.35    --  -47.28-125.00   0.00   54
 11  ω   -115.00 -73.00   0.50    0.35    --  -47.28-125.00 -90.00   84
 12  ω    -35.00  26.00   0.50    0.35    --  -47.28  38.00 -30.00  122
 13  ω    -40.00  26.00   0.50    0.35    --  -47.28  38.00-150.00  132
 14  ω    -61.00  25.00   0.50    0.35    --  -47.28  57.00 -90.00  172
 15  ω    -68.00 -21.00   0.50    1.40    --  -91.75  61.00  60.00   94
 16  ω    -68.00 -19.00   0.50    1.40    --  -91.75  61.00 -30.00   98
 17  ω   -166.00 -78.00   0.50    1.40    --  -91.75 -15.00  90.00  176
 18  ω    -48.00 -23.00   0.50    1.40    --  -91.75  45.00 150.00   50
 19  ω    -47.00 -21.00   0.50    1.40    --  -91.75  45.00  30.00   52
 20  ω   -126.00 -88.00   0.50    1.40    --  -91.75 -94.00  30.00   76
 21  ω    -75.00 -49.00   0.50    1.40    --  -91.75 106.00 -51.00   52
 22  ω    -48.00 -20.00   0.50    1.40    --  -91.75  45.00-120.00   56
 23  ω   -163.00 -80.00   0.50    1.40    --  -91.75 -45.00 -90.00  166
 24  ω     40.00  65.00   0.50    1.40    --  105.91 -94.00   0.00   50
 25  ω     36.00  61.00   0.50    1.40    --  105.91 -61.00 -30.00   50
 26  ω     69.00 106.00   0.50    1.40    --  105.91 -94.00-150.00   74
 27  ω     34.00  63.00   0.50    1.40    --  105.91 -94.00-150.00   58
 28  ω     44.00 103.00   0.50    1.40    --  105.91 -94.00 -90.00  118
 29  ω     34.00  80.00   0.50    1.40    --  105.91 -94.00-120.00   92
 30  ω     42.00  74.00   0.50    1.40    --  105.91 -61.00  60.00   64
 31  ω     48.00 172.00   0.50    1.40    --  105.91   0.00-150.00  248
 32  ω     33.00 105.00   0.50    1.40    --  105.91 -95.00  42.99  144
 33  ω     33.00  98.00   0.50    1.40    --  105.91 -94.00 150.00  130
 34  ω     68.00 106.00   0.50    1.40    --  105.91 -94.00  90.00   76
 35  ω     45.00  71.00   0.50    1.40    --  105.91 -61.00 120.00   52
 36  ω     42.00  68.00   0.50    1.40    --  105.91 -94.00  60.00   52
 37  ω    100.00 172.00   0.50    1.40    --  105.91  15.00-120.00  144
 38  ω     35.00  63.00   0.50    1.40    --  105.91 -94.00  90.00   56
 39  ω     44.00  70.00   0.50    1.40    --  105.91 -61.00-150.00   52
 40  ω     58.00  89.00   0.50    1.40    --  105.91 -94.00 -60.00   62
 41  ω     76.00 101.00   0.50    1.40    --  105.91 -94.00  60.00   50
 42  ω     33.00 105.00   0.50    1.40    --  105.91 -94.00 -30.00  144
 43  ω     68.00  95.00   0.50    1.40    --  105.91 -94.00   0.00   54
;
_diffrn_oxdiff_digest_frames     
;
01fb120b75d931ad51bdc70a57907bef31005834803
;
_diffrn_oxdiff_digest_hkl        
;
0140effcf0389a0a2033369eedbe90d9b61e6e
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C20 H20 N3 Si1 P1 S2'






####################################################################### 
# 
# 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_FK-1009_a
_database_code_depnum_ccdc_archive 'CCDC 2366468'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H63 N2 O2 P S3 Si'
_chemical_formula_sum            'C42 H63 N2 O2 P S3 Si'
_chemical_formula_weight         783.18
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.63720(10)
_cell_length_b                   14.83500(10)
_cell_length_c                   20.8762(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.6410(10)
_cell_angle_gamma                90
_cell_volume                     4150.79(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28789
_cell_measurement_theta_min      3.2890
_cell_measurement_theta_max      76.0010
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    2.557
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            54915
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.297
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_full        67.073
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7406
_reflns_number_gt                6705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0631P)²+2.2226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7406
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Si1 Si 0.67462(3) 0.51472(3) 0.70011(2) 0.01928(12) Uani 1 1 d . . . . .
O1 O 0.92993(10) 0.45400(9) 0.84091(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.89580(9) 0.46524(9) 0.72176(6) 0.0250(3) Uani 1 1 d . . . . .
S1 S 0.86063(3) 0.43852(3) 0.78049(2) 0.02057(12) Uani 1 1 d . . . . .
S2 S 0.55229(4) 0.68093(3) 0.71635(2) 0.03213(13) Uani 1 1 d . . . . .
S3 S 0.44907(4) 0.51151(4) 0.66494(3) 0.03990(15) Uani 1 1 d . . . . .
P1 P 0.71793(3) 0.53335(3) 0.85414(2) 0.01901(12) Uani 1 1 d . . . . .
N1 N 0.67914(11) 0.42910(10) 0.63835(7) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.74208(11) 0.56280(10) 0.63991(7) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.74667(13) 0.48715(12) 0.78117(8) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.84780(14) 0.31849(12) 0.77359(8) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.82865(15) 0.83327(13) 0.89386(9) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.845884 0.895998 0.884125 0.035 Uiso 1 1 calc R U . . .
H12B H 0.847005 0.824062 0.941537 0.035 Uiso 1 1 calc R U . . .
C13 C 0.71676(15) 0.81867(13) 0.87200(10) 0.0284(4) Uani 1 1 d . . . . .
H13A H 0.697984 0.831067 0.824727 0.034 Uiso 1 1 calc R U . . .
H13B H 0.679958 0.861415 0.895281 0.034 Uiso 1 1 calc R U . . .
C14 C 0.68706(14) 0.72207(13) 0.88574(9) 0.0241(4) Uani 1 1 d . . . . .
H14A H 0.614871 0.713378 0.869115 0.029 Uiso 1 1 calc R U . . .
H14B H 0.699974 0.711190 0.933349 0.029 Uiso 1 1 calc R U . . .
C15 C 0.58327(14) 0.51771(12) 0.85294(8) 0.0218(4) Uani 1 1 d . . . . .
H15 H 0.547986 0.559122 0.818428 0.026 Uiso 1 1 calc R U . . .
C16 C 0.54720(14) 0.54371(13) 0.91643(8) 0.0242(4) Uani 1 1 d . . . . .
H16A H 0.574985 0.501099 0.951622 0.029 Uiso 1 1 calc R U . . .
H16B H 0.570898 0.605051 0.930118 0.029 Uiso 1 1 calc R U . . .
C17 C 0.43317(14) 0.54094(13) 0.90489(9) 0.0265(4) Uani 1 1 d . . . . .
H17A H 0.410051 0.559139 0.945241 0.032 Uiso 1 1 calc R U . . .
H17B H 0.405786 0.584343 0.870146 0.032 Uiso 1 1 calc R U . . .
C18 C 0.39473(15) 0.44719(14) 0.88516(10) 0.0293(4) Uani 1 1 d . . . . .
H18A H 0.320868 0.447325 0.876516 0.035 Uiso 1 1 calc R U . . .
H18B H 0.417974 0.404343 0.921114 0.035 Uiso 1 1 calc R U . . .
C19 C 0.43245(15) 0.41730(15) 0.82407(10) 0.0316(4) Uani 1 1 d . . . . .
H19A H 0.402433 0.456184 0.787070 0.038 Uiso 1 1 calc R U . . .
H19B H 0.410542 0.354596 0.813331 0.038 Uiso 1 1 calc R U . . .
C20 C 0.54621(14) 0.42217(13) 0.83263(9) 0.0264(4) Uani 1 1 d . . . . .
H20A H 0.567043 0.405785 0.791162 0.032 Uiso 1 1 calc R U . . .
H20B H 0.576618 0.378453 0.866345 0.032 Uiso 1 1 calc R U . . .
C21 C 0.79406(14) 0.48906(12) 0.93014(8) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.864894 0.496521 0.924606 0.026 Uiso 1 1 calc R U . . .
C22 C 0.78515(14) 0.54432(13) 0.99170(8) 0.0250(4) Uani 1 1 d . . . . .
H22A H 0.791151 0.609434 0.982777 0.030 Uiso 1 1 calc R U . . .
H22B H 0.719106 0.533713 1.003597 0.030 Uiso 1 1 calc R U . . .
C23 C 0.86779(15) 0.51592(14) 1.04803(9) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.933549 0.530285 1.036930 0.034 Uiso 1 1 calc R U . . .
H23B H 0.861245 0.550486 1.087586 0.034 Uiso 1 1 calc R U . . .
C24 C 0.86269(16) 0.41557(15) 1.06210(9) 0.0316(4) Uani 1 1 d . . . . .
H24A H 0.800696 0.402479 1.078664 0.038 Uiso 1 1 calc R U . . .
H24B H 0.920020 0.398487 1.096343 0.038 Uiso 1 1 calc R U . . .
C25 C 0.86449(16) 0.35958(14) 1.00103(9) 0.0305(4) Uani 1 1 d . . . . .
H25A H 0.855362 0.295197 1.010940 0.037 Uiso 1 1 calc R U . . .
H25B H 0.930462 0.366148 0.988175 0.037 Uiso 1 1 calc R U . . .
C26 C 0.78265(15) 0.38832(13) 0.94391(9) 0.0269(4) Uani 1 1 d . . . . .
H26A H 0.788228 0.352687 0.904644 0.032 Uiso 1 1 calc R U . . .
H26B H 0.716137 0.376884 0.954843 0.032 Uiso 1 1 calc R U . . .
C27 C 0.73217(13) 0.48545(12) 0.60717(8) 0.0208(4) Uani 1 1 d . . . . .
C28 C 0.77925(14) 0.46088(12) 0.55068(8) 0.0227(4) Uani 1 1 d . . . . .
C29 C 0.87431(14) 0.42231(13) 0.56433(9) 0.0251(4) Uani 1 1 d . . . . .
H29 H 0.907002 0.413907 0.608204 0.030 Uiso 1 1 calc R U . . .
C30 C 0.92069(15) 0.39634(14) 0.51340(9) 0.0288(4) Uani 1 1 d . . . . .
H30 H 0.985660 0.370791 0.522382 0.035 Uiso 1 1 calc R U . . .
C31 C 0.87229(16) 0.40766(14) 0.44950(9) 0.0306(4) Uani 1 1 d . . . . .
H31 H 0.903826 0.389190 0.414724 0.037 Uiso 1 1 calc R U . . .
C32 C 0.77859(16) 0.44561(14) 0.43624(9) 0.0305(4) Uani 1 1 d . . . . .
H32 H 0.745638 0.452830 0.392302 0.037 Uiso 1 1 calc R U . . .
C33 C 0.73173(15) 0.47351(13) 0.48675(9) 0.0265(4) Uani 1 1 d . . . . .
H33 H 0.667739 0.500958 0.477414 0.032 Uiso 1 1 calc R U . . .
C34 C 0.63124(14) 0.34185(13) 0.61403(9) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.55357(16) 0.35697(16) 0.55186(10) 0.0345(5) Uani 1 1 d . . . . .
H35A H 0.587408 0.374148 0.516152 0.052 Uiso 1 1 calc R U . . .
H35B H 0.507837 0.405190 0.559281 0.052 Uiso 1 1 calc R U . . .
H35C H 0.515812 0.301248 0.540380 0.052 Uiso 1 1 calc R U . . .
C36 C 0.57869(15) 0.30520(14) 0.66690(9) 0.0288(4) Uani 1 1 d . . . . .
H36A H 0.524887 0.346355 0.672879 0.043 Uiso 1 1 calc R U . . .
H36B H 0.626697 0.299964 0.707906 0.043 Uiso 1 1 calc R U . . .
H36C H 0.550656 0.245692 0.653947 0.043 Uiso 1 1 calc R U . . .
C37 C 0.70966(16) 0.27339(14) 0.60155(11) 0.0343(5) Uani 1 1 d . . . . .
H37A H 0.677899 0.214586 0.591258 0.052 Uiso 1 1 calc R U . . .
H37B H 0.761708 0.268050 0.640585 0.052 Uiso 1 1 calc R U . . .
H37C H 0.739558 0.293722 0.564827 0.052 Uiso 1 1 calc R U . . .
C38 C 0.78994(15) 0.64877(13) 0.62532(8) 0.0245(4) Uani 1 1 d . . . . .
C39 C 0.89028(16) 0.63412(14) 0.60405(10) 0.0308(4) Uani 1 1 d . . . . .
H39A H 0.879219 0.605613 0.560970 0.046 Uiso 1 1 calc R U . . .
H39B H 0.932382 0.595030 0.635611 0.046 Uiso 1 1 calc R U . . .
H39C H 0.923493 0.692342 0.601951 0.046 Uiso 1 1 calc R U . . .
C40 C 0.71689(17) 0.69886(14) 0.57275(9) 0.0328(4) Uani 1 1 d . . . . .
H40A H 0.745121 0.757511 0.564404 0.049 Uiso 1 1 calc R U . . .
H40B H 0.653561 0.707889 0.587678 0.049 Uiso 1 1 calc R U . . .
H40C H 0.705253 0.663228 0.532530 0.049 Uiso 1 1 calc R U . . .
C41 C 0.80826(15) 0.70336(14) 0.68838(9) 0.0284(4) Uani 1 1 d . . . . .
H41A H 0.841061 0.760309 0.681271 0.043 Uiso 1 1 calc R U . . .
H41B H 0.851102 0.668879 0.722652 0.043 Uiso 1 1 calc R U . . .
H41C H 0.744393 0.715931 0.701710 0.043 Uiso 1 1 calc R U . . .
C42 C 0.54936(13) 0.57457(12) 0.69350(7) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.77012(14) 0.27045(13) 0.79147(8) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.719406 0.301327 0.808355 0.029 Uiso 1 1 calc R U . . .
C4 C 0.76599(15) 0.17724(13) 0.78482(9) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.711615 0.145065 0.796425 0.032 Uiso 1 1 calc R U . . .
C5 C 0.84054(15) 0.13038(13) 0.76138(9) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.91918(15) 0.17983(14) 0.74422(9) 0.0294(4) Uani 1 1 d . . . . .
H6 H 0.970858 0.148965 0.728341 0.035 Uiso 1 1 calc R U . . .
C7 C 0.92321(14) 0.27250(14) 0.74987(9) 0.0272(4) Uani 1 1 d . . . . .
H7 H 0.976989 0.304916 0.737700 0.033 Uiso 1 1 calc R U . . .
C8 C 0.83761(18) 0.02910(14) 0.75406(11) 0.0365(5) Uani 1 1 d . . . . .
H8A H 0.838885 0.013144 0.708662 0.055 Uiso 1 1 calc R U . . .
H8B H 0.776361 0.005749 0.766218 0.055 Uiso 1 1 calc R U . . .
H8C H 0.895679 0.002669 0.782532 0.055 Uiso 1 1 calc R U . . .
C9 C 0.74722(14) 0.65481(12) 0.85253(8) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.730524 0.671179 0.805296 0.026 Uiso 1 1 calc R U . . .
C10 C 0.86058(14) 0.67008(13) 0.87081(9) 0.0245(4) Uani 1 1 d . . . . .
H10A H 0.883677 0.654815 0.917316 0.029 Uiso 1 1 calc R U . . .
H10B H 0.895147 0.629738 0.844413 0.029 Uiso 1 1 calc R U . . .
C11 C 0.88732(15) 0.76798(13) 0.85905(9) 0.0280(4) Uani 1 1 d . . . . .
H11A H 0.959628 0.777254 0.874856 0.034 Uiso 1 1 calc R U . . .
H11B H 0.872890 0.780612 0.811675 0.034 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
Si1 N1 1.8189(15) . ?
Si1 N2 1.8333(15) . ?
Si1 C1 1.8391(18) . ?
Si1 C42 1.9074(18) . ?
Si1 C27 2.2651(18) . ?
Si1 S3 3.0280(7) . ?
Si1 S2 3.0310(7) . ?
O1 S1 1.4479(13) . ?
O2 S1 1.4516(12) . ?
S1 C1 1.7157(18) . ?
S1 C2 1.7924(19) . ?
S2 C42 1.6468(19) . ?
S3 C42 1.6733(18) . ?
P1 C1 1.7789(17) . ?
P1 C15 1.8466(19) . ?
P1 C9 1.8472(19) . ?
P1 C21 1.8489(18) . ?
N1 C27 1.349(2) . ?
N1 C34 1.496(2) . ?
N2 C27 1.330(2) . ?
N2 C38 1.490(2) . ?
C2 C3 1.384(3) . ?
C2 C7 1.399(3) . ?
C12 C11 1.523(3) . ?
C12 C13 1.525(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C9 1.536(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.538(3) . ?
C15 C16 1.545(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.535(3) . ?
C21 C22 1.548(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.536(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.489(2) . ?
C28 C33 1.385(3) . ?
C28 C29 1.397(3) . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.523(3) . ?
C34 C37 1.532(3) . ?
C34 C35 1.533(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.526(2) . ?
C38 C39 1.530(3) . ?
C38 C40 1.531(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C8 1.510(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.539(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

#

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 Si1 N2 72.48(7) . . ?
N1 Si1 C1 114.49(8) . . ?
N2 Si1 C1 117.83(8) . . ?
N1 Si1 C42 114.89(7) . . ?
N2 Si1 C42 108.99(7) . . ?
C1 Si1 C42 119.29(7) . . ?
N1 Si1 C27 36.55(7) . . ?
N2 Si1 C27 35.95(7) . . ?
C1 Si1 C27 122.33(7) . . ?
C42 Si1 C27 118.33(7) . . ?
N1 Si1 S3 89.03(5) . . ?
N2 Si1 S3 117.12(5) . . ?
C1 Si1 S3 124.45(6) . . ?
C42 Si1 S3 29.97(6) . . ?
C27 Si1 S3 106.64(5) . . ?
N1 Si1 S2 137.63(5) . . ?
N2 Si1 S2 96.69(5) . . ?
C1 Si1 S2 106.83(6) . . ?
C42 Si1 S2 29.00(6) . . ?
C27 Si1 S2 122.46(5) . . ?
S3 Si1 S2 58.966(17) . . ?
O1 S1 O2 115.34(8) . . ?
O1 S1 C1 111.88(8) . . ?
O2 S1 C1 109.47(8) . . ?
O1 S1 C2 105.42(8) . . ?
O2 S1 C2 104.24(8) . . ?
C1 S1 C2 110.07(9) . . ?
C42 S2 Si1 34.16(6) . . ?
C42 S3 Si1 34.71(6) . . ?
C1 P1 C15 108.41(8) . . ?
C1 P1 C9 106.12(8) . . ?
C15 P1 C9 109.88(8) . . ?
C1 P1 C21 114.85(8) . . ?
C15 P1 C21 111.49(8) . . ?
C9 P1 C21 105.86(8) . . ?
C27 N1 C34 127.73(14) . . ?
C27 N1 Si1 90.03(11) . . ?
C34 N1 Si1 140.81(12) . . ?
C27 N2 C38 129.83(15) . . ?
C27 N2 Si1 90.02(11) . . ?
C38 N2 Si1 140.14(12) . . ?
S1 C1 P1 120.81(10) . . ?
S1 C1 Si1 114.63(9) . . ?
P1 C1 Si1 122.51(10) . . ?
C3 C2 C7 119.58(18) . . ?
C3 C2 S1 123.93(14) . . ?
C7 C2 S1 116.48(15) . . ?
C11 C12 C13 110.58(16) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.20(16) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 109.98(15) . . ?
C13 C14 H14A 109.7 . . ?
C9 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C9 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C20 C15 C16 109.03(15) . . ?
C20 C15 P1 113.26(13) . . ?
C16 C15 P1 115.49(12) . . ?
C20 C15 H15 106.1 . . ?
C16 C15 H15 106.1 . . ?
P1 C15 H15 106.1 . . ?
C17 C16 C15 109.49(15) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 110.97(16) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 109.91(16) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 112.30(16) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 110.50(16) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C22 109.51(14) . . ?
C26 C21 P1 116.51(13) . . ?
C22 C21 P1 113.99(13) . . ?
C26 C21 H21 105.2 . . ?
C22 C21 H21 105.2 . . ?
P1 C21 H21 105.2 . . ?
C23 C22 C21 109.43(15) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.37(16) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.29(15) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 112.10(17) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C21 C26 C25 109.35(16) . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N2 C27 N1 107.43(15) . . ?
N2 C27 C28 126.93(16) . . ?
N1 C27 C28 125.36(16) . . ?
N2 C27 Si1 54.04(9) . . ?
N1 C27 Si1 53.42(9) . . ?
C28 C27 Si1 173.68(13) . . ?
C33 C28 C29 120.23(17) . . ?
C33 C28 C27 122.47(17) . . ?
C29 C28 C27 117.29(16) . . ?
C30 C29 C28 119.62(17) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.03(19) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.19(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.51(18) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.41(18) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N1 C34 C36 107.30(14) . . ?
N1 C34 C37 110.90(15) . . ?
C36 C34 C37 108.86(17) . . ?
N1 C34 C35 110.55(16) . . ?
C36 C34 C35 108.78(16) . . ?
C37 C34 C35 110.36(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C41 106.62(14) . . ?
N2 C38 C39 112.76(16) . . ?
C41 C38 C39 108.24(16) . . ?
N2 C38 C40 108.08(15) . . ?
C41 C38 C40 109.99(16) . . ?
C39 C38 C40 111.05(16) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C42 S3 127.83(11) . . ?
S2 C42 Si1 116.84(10) . . ?
S3 C42 Si1 115.33(10) . . ?
C2 C3 C4 120.29(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.85(18) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.16(18) . . ?
C4 C5 C8 121.65(19) . . ?
C6 C5 C8 120.19(18) . . ?
C7 C6 C5 121.38(18) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 119.73(18) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 112.84(15) . . ?
C14 C9 P1 119.34(13) . . ?
C10 C9 P1 110.46(13) . . ?
C14 C9 H9 104.1 . . ?
C10 C9 H9 104.1 . . ?
P1 C9 H9 104.1 . . ?
C11 C10 C9 111.01(15) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.45(16) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?

#

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.060
######### additional information out of the cif_od #######  
_audit_creation_date             2024-06-27
_cell_oxdiff_length_a            13.64191(19)
_cell_oxdiff_length_b            14.83348(17)
_cell_oxdiff_length_c            20.8739(2)
_cell_oxdiff_angle_alpha         90.0671(9)
_cell_oxdiff_angle_beta          100.6800(10)
_cell_oxdiff_angle_gamma         90.0051(10)
_cell_oxdiff_volume              4150.81(9)
_cell_oxdiff_measurement_reflns_used 28789
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -1 0.0488
-8 -4 0 0.0271
8 1 4 0.0360
4 -5 9 0.0104
2 -9 5 0.0185
-2 9 -5 0.0526
8 -2 3 0.0433
-9 0 0 0.0258
5 -2 -12 0.1022
4 -6 7 0.0142
-2 5 -11 0.0568
-6 6 -3 0.0391
-6 3 11 0.0470
2 -8 -7 0.0557
4 -8 4 0.0206
-6 4 -6 0.0285
-3 3 -11 0.0532
4 0 10 0.0258

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 2.0000 -1.0000 -0.0260 -0.1053 -0.2310
-7.7377 -4.2861 -0.4020 0.9648 0.0763 -0.2516
7.6887 0.8422 4.3200 -0.7490 -0.0587 0.6600
3.8477 -4.5186 9.1524 -0.0675 -0.0730 0.9950
1.8266 -8.6266 4.7348 0.3442 0.3617 0.8664
-1.9398 8.5032 -4.9886 -0.3273 -0.3438 -0.8801
8.0167 -1.9968 2.6661 -0.6202 0.2184 0.7534
-8.7292 0.2830 0.2710 0.7945 -0.2802 -0.5388
5.1676 -2.4000 -11.7521 -0.3766 0.9080 -0.1837
4.4217 -5.7676 7.0911 -0.0548 0.1300 0.9900
-2.3183 4.5114 -10.5849 -0.0783 0.1909 -0.9785
-5.9639 6.3227 -2.8402 0.1788 -0.4290 -0.8854
-5.8262 3.2825 10.5877 0.3831 -0.9233 0.0290
2.2459 -7.9354 -7.3669 0.2283 0.9542 0.1936
3.9489 -7.7937 3.9812 0.0968 0.4074 0.9081
-5.8974 4.1429 -6.4487 0.2878 -0.1007 -0.9524
-2.8586 2.5886 -11.2767 0.0809 0.3348 -0.9388
4.4436 -0.0132 10.2570 -0.3802 -0.4026 0.8327

#

_oxdiff_exptl_absorpt_empirical_full_min 0.458
_oxdiff_exptl_absorpt_empirical_full_max 2.305
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0927941000
_diffrn_orient_matrix_UB_12      -0.0578697000
_diffrn_orient_matrix_UB_13      0.0030605000
_diffrn_orient_matrix_UB_21      0.0284147000
_diffrn_orient_matrix_UB_22      -0.0642531000
_diffrn_orient_matrix_UB_23      -0.0516446000
_diffrn_orient_matrix_UB_31      0.0615492000
_diffrn_orient_matrix_UB_32      -0.0575234000
_diffrn_orient_matrix_UB_33      0.0544438000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -55.00   0.50    4.00    --  -47.28 -58.00  22.00  128
  2  ω    -19.00  61.00   0.50    4.00    --   47.28 -58.00  22.00  160
  3  ω     39.00  87.00   0.50    4.00    --   47.28  58.00 163.00   96
  4  ω    -56.00 -19.00   0.50   16.00    --  -91.75  58.00 163.00   74
  5  ω   -122.00 -94.00   0.50   16.00    --  -91.75 -58.00  22.00   56
  6  ω   -161.00-126.00   0.50   16.00    --  -91.75 -58.00  22.00   70
  7  ω     99.00 161.00   0.50   16.00    --  105.91  58.00 163.00  124
  8  ω     34.00  70.00   0.50   16.00    --  105.91 -58.00  22.00   72
  9  ω    -22.00  28.00   0.50    4.00    --  -47.28  19.00-180.00  100
 10  ω     -5.00  28.00   0.50    4.00    --  -47.28  19.00 -90.00   66
 11  ω    -20.00  28.00   0.50    4.00    --  -47.28  19.00  60.00   96
 12  ω    -14.00  24.00   0.50    4.00    --  -47.28  58.00 163.00   76
 13  ω   -119.00 -86.00   0.50    4.00    --  -47.28-125.00 -60.00   66
 14  ω    -62.00 -21.00   0.50    4.00    --  -47.28  58.00 163.00   82
 15  ω     36.00  94.00   0.50    4.00    --   47.28-125.00  30.00  116
 16  ω    -65.00 -21.00   0.50   16.00    --  -91.75  61.00   0.00   88
 17  ω    -65.00 -39.00   0.50   16.00    --  -91.75  61.00 -30.00   52
 18  ω    -72.00 -21.00   0.50   16.00    --  -91.75 125.00-180.00  102
 19  ω    -48.00 -23.00   0.50   16.00    --  -91.75  45.00 -60.00   50
 20  ω    -62.00 -25.00   0.50   16.00    --  -91.75  61.00-150.00   74
 21  ω    -47.00 -22.00   0.50   16.00    --  -91.75  45.00-120.00   50
 22  ω    -47.00 -21.00   0.50   16.00    --  -91.75  45.00   0.00   52
 23  ω   -116.00 -77.00   0.50   16.00    --  -91.75 -61.00 -90.00   78
 24  ω   -156.00-120.00   0.50   16.00    --  -91.75 -61.00 -90.00   72
 25  ω   -163.00 -83.00   0.50   16.00    --  -91.75 -94.00 120.00  160
 26  ω    -62.00 -36.00   0.50   16.00    --  -91.75 125.00  90.00   52
 27  ω    -60.00 -22.00   0.50   16.00    --  -91.75  61.00-120.00   76
 28  ω     80.00 112.00   0.50   16.00    --  105.91-125.00  30.00   64
 29  ω     38.00  65.00   0.50   16.00    --  105.91-125.00  30.00   54
 30  ω     39.00  85.00   0.50   16.00    --  105.91 -96.00 132.73   92
 31  ω    140.00 177.00   0.50   16.00    --  105.91  30.00 120.00   74
 32  ω    103.00 135.00   0.50   16.00    --  105.91  30.00 120.00   64
 33  ω     61.00 106.00   0.50   16.00    --  105.91-102.00-160.76   90
 34  ω     68.00  94.00   0.50   16.00    --  105.91 -94.00  90.00   52
 35  ω     34.00  67.00   0.50   16.00    --  105.91-125.00   0.00   66
 36  ω     74.00 112.00   0.50   16.00    --  105.91-125.00   0.00   76
 37  ω     68.00  94.00   0.50   16.00    --  105.91 -94.00-120.00   52
 38  ω     69.00 106.00   0.50   16.00    --  105.91 -94.00  60.00   74
 39  ω     45.00  73.00   0.50   16.00    --  105.91 -61.00  60.00   56
 40  ω     36.00  62.00   0.50   16.00    --  105.91 -94.00  30.00   52
 41  ω     54.00 105.00   0.50   16.00    --  105.91 -97.00-125.83  102
 42  ω     36.00  89.00   0.50   16.00    --  105.91-125.00  90.00  106
 43  ω     98.00 174.00   0.50   16.00    --  105.91  45.00  90.00  152
 44  ω     52.00 106.00   0.50   16.00    --  105.91-100.00 164.47  108
 45  ω     96.00 147.00   0.50   16.00    --  105.91 125.00 150.00  102
 46  ω     72.00 105.00   0.50   16.00    --  105.91 -97.00 -12.40   66
 47  ω     36.00  92.00   0.50   16.00    --  105.91-125.00 -30.00  112
 48  ω     33.00  59.00   0.50   16.00    --  105.91 -61.00-180.00   52
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C42 H63 N2 O2 Si1 P1 S3 '






####################################################################### 
# 
# 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_MAS-003_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2350310'
loop_
_audit_author_name
_audit_author_address
'Viktoria H. Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C35 H38 N3 P Si), 0.5(C6 H6)'
_chemical_formula_sum            'C73 H79 N6 P2 Si2'
_chemical_formula_weight         1158.54
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

#

_cell_length_a                   64.6062(4)
_cell_length_b                   10.33540(10)
_cell_length_c                   19.79680(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.6640(10)
_cell_angle_gamma                90
_cell_volume                     13175.16(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45969
_cell_measurement_theta_min      2.7260
_cell_measurement_theta_max      76.7120
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             4936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12149
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -77
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.745
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12149
_reflns_number_gt                11551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+36.8808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12149
_refine_ls_number_parameters     755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.67895(2) 0.20480(7) 0.71481(3) 0.02298(17) Uani 1 1 d . . . . .
P2 P 0.55885(2) 0.97081(7) 0.68664(4) 0.02719(18) Uani 1 1 d . . . . .
Si1 Si 0.71035(2) 0.25257(8) 0.60515(4) 0.02510(18) Uani 1 1 d . . . . .
Si2 Si 0.56513(2) 0.85290(8) 0.54184(4) 0.02744(18) Uani 1 1 d . . . . .
N1 N 0.65733(4) 0.1523(3) 0.53244(13) 0.0380(6) Uani 1 1 d . . . . .
N2 N 0.70191(4) 0.3533(2) 0.52813(11) 0.0254(5) Uani 1 1 d . . . . .
N3 N 0.71063(4) 0.1548(2) 0.52534(11) 0.0272(5) Uani 1 1 d . . . . .
N4 N 0.59622(4) 0.6993(3) 0.69415(15) 0.0397(6) Uani 1 1 d . . . . .
N5 N 0.56295(4) 0.6721(2) 0.53251(12) 0.0281(5) Uani 1 1 d . . . . .
N6 N 0.59025(4) 0.7802(2) 0.51771(12) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.73423(4) 0.0956(3) 0.80918(15) 0.0331(7) Uani 1 1 d . . . . .
H5 H 0.741942 0.017672 0.815476 0.040 Uiso 1 1 calc R U . . .
C6 C 0.74263(4) 0.2111(3) 0.83362(14) 0.0351(7) Uani 1 1 d . . . . .
H6 H 0.756052 0.211952 0.857090 0.042 Uiso 1 1 calc R U . . .
C7 C 0.73166(5) 0.3252(3) 0.82418(15) 0.0341(7) Uani 1 1 d . . . . .
H7 H 0.737633 0.404245 0.840627 0.041 Uiso 1 1 calc R U . . .
C8 C 0.71184(4) 0.3246(3) 0.79059(14) 0.0298(6) Uani 1 1 d . . . . .
H8 H 0.704233 0.402957 0.784369 0.036 Uiso 1 1 calc R U . . .
C9 C 0.66377(4) 0.0710(3) 0.74449(15) 0.0277(6) Uani 1 1 d . . . . .
C10 C 0.66346(5) 0.0492(3) 0.81443(15) 0.0322(6) Uani 1 1 d . . . . .
H10 H 0.672685 0.095753 0.845378 0.039 Uiso 1 1 calc R U . . .
C11 C 0.64983(5) -0.0395(3) 0.83862(17) 0.0371(7) Uani 1 1 d . . . . .
H11 H 0.649659 -0.053686 0.885982 0.044 Uiso 1 1 calc R U . . .
C1 C 0.68421(4) 0.2008(3) 0.63198(13) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.66866(4) 0.1741(3) 0.57962(14) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.63644(5) -0.1076(3) 0.79338(18) 0.0409(8) Uani 1 1 d . . . . .
H12 H 0.626696 -0.166234 0.809832 0.049 Uiso 1 1 calc R U . . .
C13 C 0.63722(5) -0.0906(3) 0.72455(18) 0.0414(8) Uani 1 1 d . . . . .
H13 H 0.628405 -0.140486 0.693875 0.050 Uiso 1 1 calc R U . . .
C14 C 0.65084(5) -0.0007(3) 0.69938(16) 0.0342(7) Uani 1 1 d . . . . .
H14 H 0.651228 0.011065 0.651908 0.041 Uiso 1 1 calc R U . . .
C15 C 0.66377(4) 0.3440(3) 0.73803(14) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.65927(5) 0.3701(3) 0.80458(15) 0.0326(6) Uani 1 1 d . . . . .
H16 H 0.665355 0.318883 0.840771 0.039 Uiso 1 1 calc R U . . .
C17 C 0.64592(5) 0.4706(3) 0.81800(16) 0.0352(7) Uani 1 1 d . . . . .
H17 H 0.642823 0.487574 0.863254 0.042 Uiso 1 1 calc R U . . .
C18 C 0.63713(4) 0.5462(3) 0.76549(16) 0.0336(7) Uani 1 1 d . . . . .
H18 H 0.627951 0.614522 0.774790 0.040 Uiso 1 1 calc R U . . .
C19 C 0.64163(5) 0.5226(3) 0.70004(16) 0.0352(7) Uani 1 1 d . . . . .
H19 H 0.635641 0.575262 0.664268 0.042 Uiso 1 1 calc R U . . .
C20 C 0.65494(4) 0.4220(3) 0.68581(15) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.658023 0.406368 0.640410 0.036 Uiso 1 1 calc R U . . .
C21 C 0.70590(4) 0.2576(3) 0.48580(13) 0.0248(6) Uani 1 1 d . . . . .
C22 C 0.70679(4) 0.2662(3) 0.41086(14) 0.0259(6) Uani 1 1 d . . . . .
C23 C 0.68874(4) 0.2679(3) 0.36769(14) 0.0290(6) Uani 1 1 d . . . . .
H23 H 0.675593 0.261680 0.385743 0.035 Uiso 1 1 calc R U . . .
C24 C 0.68988(5) 0.2786(3) 0.29832(15) 0.0360(7) Uani 1 1 d . . . . .
H24 H 0.677504 0.279512 0.268923 0.043 Uiso 1 1 calc R U . . .
C25 C 0.70902(6) 0.2879(3) 0.27160(15) 0.0394(7) Uani 1 1 d . . . . .
H25 H 0.709748 0.296030 0.224055 0.047 Uiso 1 1 calc R U . . .
C26 C 0.72700(5) 0.2853(3) 0.31423(16) 0.0361(7) Uani 1 1 d . . . . .
H26 H 0.740121 0.290967 0.295953 0.043 Uiso 1 1 calc R U . . .
C27 C 0.72598(5) 0.2746(3) 0.38363(15) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.738401 0.272943 0.412787 0.037 Uiso 1 1 calc R U . . .
C28 C 0.69463(5) 0.4872(3) 0.51551(15) 0.0299(6) Uani 1 1 d . . . . .
C29 C 0.69899(5) 0.5584(3) 0.58310(17) 0.0378(7) Uani 1 1 d . . . . .
H29A H 0.693472 0.646620 0.578943 0.057 Uiso 1 1 calc R U . . .
H29B H 0.714012 0.561798 0.594892 0.057 Uiso 1 1 calc R U . . .
H29C H 0.692286 0.512329 0.618684 0.057 Uiso 1 1 calc R U . . .
C30 C 0.67108(5) 0.4856(3) 0.49616(16) 0.0344(7) Uani 1 1 d . . . . .
H30A H 0.665927 0.574704 0.491972 0.052 Uiso 1 1 calc R U . . .
H30B H 0.664058 0.440536 0.531369 0.052 Uiso 1 1 calc R U . . .
H30C H 0.668249 0.440697 0.452801 0.052 Uiso 1 1 calc R U . . .
C31 C 0.70538(5) 0.5561(3) 0.45996(18) 0.0408(7) Uani 1 1 d . . . . .
H31A H 0.700808 0.646517 0.457164 0.061 Uiso 1 1 calc R U . . .
H31B H 0.701784 0.513186 0.416444 0.061 Uiso 1 1 calc R U . . .
H31C H 0.720453 0.552974 0.470548 0.061 Uiso 1 1 calc R U . . .
C32 C 0.71555(5) 0.0200(3) 0.50952(15) 0.0333(7) Uani 1 1 d . . . . .
C33 C 0.70024(5) -0.0315(3) 0.45260(17) 0.0375(7) Uani 1 1 d . . . . .
H33A H 0.702965 -0.123490 0.445213 0.056 Uiso 1 1 calc R U . . .
H33B H 0.701966 0.016718 0.410800 0.056 Uiso 1 1 calc R U . . .
H33C H 0.686006 -0.020634 0.465384 0.056 Uiso 1 1 calc R U . . .
C34 C 0.73779(5) 0.0066(4) 0.4893(2) 0.0462(9) Uani 1 1 d . . . . .
H34A H 0.741005 -0.085054 0.483132 0.069 Uiso 1 1 calc R U . . .
H34B H 0.747446 0.043169 0.525025 0.069 Uiso 1 1 calc R U . . .
H34C H 0.739161 0.053251 0.446794 0.069 Uiso 1 1 calc R U . . .
C35 C 0.71333(7) -0.0577(3) 0.57409(18) 0.0500(9) Uani 1 1 d . . . . .
H35A H 0.717317 -0.147810 0.566832 0.075 Uiso 1 1 calc R U . . .
H35B H 0.698869 -0.054476 0.585601 0.075 Uiso 1 1 calc R U . . .
H35C H 0.722374 -0.020685 0.611295 0.075 Uiso 1 1 calc R U . . .
C36 C 0.57091(4) 0.8652(3) 0.63650(14) 0.0283(6) Uani 1 1 d . . . . .
C37 C 0.58482(5) 0.7763(3) 0.66959(15) 0.0309(6) Uani 1 1 d . . . . .
C38 C 0.57108(5) 1.1264(3) 0.70398(16) 0.0345(7) Uani 1 1 d . . . . .
C39 C 0.59212(5) 1.1409(4) 0.69637(19) 0.0439(8) Uani 1 1 d . . . . .
H39 H 0.599941 1.069951 0.681626 0.053 Uiso 1 1 calc R U . . .
C40 C 0.60176(6) 1.2597(4) 0.7104(2) 0.0541(10) Uani 1 1 d . . . . .
H40 H 0.616227 1.268973 0.706180 0.065 Uiso 1 1 calc R U . . .
C41 C 0.59037(6) 1.3640(4) 0.7304(2) 0.0539(10) Uani 1 1 d . . . . .
H41 H 0.596883 1.445585 0.738416 0.065 Uiso 1 1 calc R U . . .
C42 C 0.56940(6) 1.3493(4) 0.73860(19) 0.0499(9) Uani 1 1 d . . . . .
H42 H 0.561599 1.420566 0.753118 0.060 Uiso 1 1 calc R U . . .
C43 C 0.55981(5) 1.2313(3) 0.72574(19) 0.0430(8) Uani 1 1 d . . . . .
H43 H 0.545457 1.221594 0.731776 0.052 Uiso 1 1 calc R U . . .
C44 C 0.55589(5) 0.8976(3) 0.76864(15) 0.0343(7) Uani 1 1 d . . . . .
C45 C 0.56001(5) 0.9637(4) 0.82941(16) 0.0436(8) Uani 1 1 d . . . . .
H45 H 0.564351 1.051470 0.828912 0.052 Uiso 1 1 calc R U . . .
C46 C 0.55778(6) 0.9015(4) 0.89163(18) 0.0549(7) Uani 1 1 d . . . . .
H46 H 0.560706 0.946800 0.933071 0.066 Uiso 1 1 calc R U . . .
C47 C 0.55132(6) 0.7741(4) 0.89203(18) 0.0549(7) Uani 1 1 d . . . . .
H47 H 0.549728 0.732124 0.933993 0.066 Uiso 1 1 calc R U . . .
C48 C 0.54712(7) 0.7066(4) 0.83182(18) 0.0557(10) Uani 1 1 d . . . . .
H48 H 0.542503 0.619394 0.832420 0.067 Uiso 1 1 calc R U . . .
C49 C 0.54976(6) 0.7682(3) 0.77049(16) 0.0413(8) Uani 1 1 d . . . . .
H49 H 0.547350 0.721419 0.729294 0.050 Uiso 1 1 calc R U . . .
C50 C 0.53322(4) 1.0115(3) 0.64819(14) 0.0272(6) Uani 1 1 d . . . . .
C51 C 0.51560(4) 0.9498(3) 0.66897(15) 0.0307(6) Uani 1 1 d . . . . .
H51 H 0.516856 0.890152 0.705579 0.037 Uiso 1 1 calc R U . . .
C52 C 0.49619(5) 0.9757(3) 0.63606(17) 0.0358(7) Uani 1 1 d . . . . .
H52 H 0.484190 0.934205 0.650495 0.043 Uiso 1 1 calc R U . . .
C53 C 0.49432(5) 1.0618(3) 0.58233(16) 0.0359(7) Uani 1 1 d . . . . .
H53 H 0.481073 1.078599 0.559597 0.043 Uiso 1 1 calc R U . . .
C54 C 0.51178(5) 1.1233(3) 0.56176(15) 0.0346(7) Uani 1 1 d . . . . .
H54 H 0.510473 1.182441 0.524927 0.042 Uiso 1 1 calc R U . . .
C55 C 0.53120(5) 1.0990(3) 0.59466(14) 0.0302(6) Uani 1 1 d . . . . .
H55 H 0.543106 1.142133 0.580610 0.036 Uiso 1 1 calc R U . . .
C56 C 0.58204(4) 0.6629(3) 0.51091(13) 0.0254(6) Uani 1 1 d . . . . .
C57 C 0.59204(4) 0.5436(3) 0.48608(15) 0.0291(6) Uani 1 1 d . . . . .
C58 C 0.59058(5) 0.5082(3) 0.41829(16) 0.0368(7) Uani 1 1 d . . . . .
H58 H 0.583124 0.561360 0.385606 0.044 Uiso 1 1 calc R U . . .
C59 C 0.60000(6) 0.3950(4) 0.39783(19) 0.0479(9) Uani 1 1 d . . . . .
H59 H 0.598749 0.370269 0.351453 0.057 Uiso 1 1 calc R U . . .
C60 C 0.61121(6) 0.3185(4) 0.4454(2) 0.0514(10) Uani 1 1 d . . . . .
H60 H 0.617803 0.241940 0.431502 0.062 Uiso 1 1 calc R U . . .
C61 C 0.61278(6) 0.3533(4) 0.5129(2) 0.0491(9) Uani 1 1 d . . . . .
H61 H 0.620549 0.301084 0.545346 0.059 Uiso 1 1 calc R U . . .
C62 C 0.60310(5) 0.4639(3) 0.53336(18) 0.0394(7) Uani 1 1 d . . . . .
H62 H 0.603943 0.486100 0.580068 0.047 Uiso 1 1 calc R U . . .
C63 C 0.54556(5) 0.5809(3) 0.52869(16) 0.0348(7) Uani 1 1 d . . . . .
C64 C 0.52818(5) 0.6476(4) 0.56343(19) 0.0429(8) Uani 1 1 d . . . . .
H64A H 0.515517 0.595234 0.557422 0.064 Uiso 1 1 calc R U . . .
H64B H 0.525546 0.733185 0.543246 0.064 Uiso 1 1 calc R U . . .
H64C H 0.532331 0.657077 0.611897 0.064 Uiso 1 1 calc R U . . .
C65 C 0.53735(6) 0.5663(5) 0.4528(2) 0.0571(10) Uani 1 1 d . . . . .
H65A H 0.524691 0.513579 0.449634 0.086 Uiso 1 1 calc R U . . .
H65B H 0.547945 0.524031 0.427801 0.086 Uiso 1 1 calc R U . . .
H65C H 0.534234 0.651959 0.433407 0.086 Uiso 1 1 calc R U . . .
C66 C 0.55118(6) 0.4536(4) 0.5601(2) 0.0594(11) Uani 1 1 d . . . . .
H66A H 0.539020 0.396554 0.556304 0.089 Uiso 1 1 calc R U . . .
H66B H 0.555818 0.466050 0.608018 0.089 Uiso 1 1 calc R U . . .
H66C H 0.562394 0.414283 0.536642 0.089 Uiso 1 1 calc R U . . .
C67 C 0.61013(4) 0.8323(3) 0.49670(16) 0.0324(6) Uani 1 1 d . . . . .
C68 C 0.61030(6) 0.8303(4) 0.42025(19) 0.0540(10) Uani 1 1 d . . . . .
H68A H 0.622982 0.872054 0.407110 0.081 Uiso 1 1 calc R U . . .
H68B H 0.598142 0.877002 0.399905 0.081 Uiso 1 1 calc R U . . .
H68C H 0.609872 0.740514 0.404271 0.081 Uiso 1 1 calc R U . . .
C69 C 0.62854(5) 0.7574(4) 0.5302(2) 0.0530(10) Uani 1 1 d . . . . .
H69A H 0.641510 0.797680 0.518561 0.080 Uiso 1 1 calc R U . . .
H69B H 0.628010 0.667688 0.514097 0.080 Uiso 1 1 calc R U . . .
H69C H 0.627928 0.758610 0.579509 0.080 Uiso 1 1 calc R U . . .
C70 C 0.61116(5) 0.9710(4) 0.5230(2) 0.0496(9) Uani 1 1 d . . . . .
H70A H 0.623901 1.012243 0.509895 0.074 Uiso 1 1 calc R U . . .
H70B H 0.611178 0.970599 0.572469 0.074 Uiso 1 1 calc R U . . .
H70C H 0.599074 1.019369 0.503404 0.074 Uiso 1 1 calc R U . . .
C71 C 0.49715(10) 0.4605(5) 0.2812(3) 0.094(2) Uani 1 1 d . . . . .
H71 H 0.494359 0.380984 0.302697 0.113 Uiso 1 1 calc R U . . .
C72 C 0.49522(8) 0.5765(5) 0.3157(2) 0.0684(12) Uani 1 1 d . . . . .
H72 H 0.492093 0.576251 0.361797 0.082 Uiso 1 1 calc R U . . .
C73 C 0.49789(6) 0.6924(4) 0.2824(2) 0.0542(9) Uani 1 1 d . . . . .
H73 H 0.496713 0.771971 0.305807 0.065 Uiso 1 1 calc R U . . .
C3 C 0.70329(4) 0.2085(3) 0.76624(13) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.71456(4) 0.0933(3) 0.77550(14) 0.0288(6) Uani 1 1 d . . . . .
H4 H 0.708761 0.013956 0.758777 0.035 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 C1 1.702(3) . ?
P1 C3 1.803(3) . ?
P1 C9 1.820(3) . ?
P1 C15 1.821(3) . ?
P2 C36 1.706(3) . ?
P2 C38 1.813(3) . ?
P2 C50 1.814(3) . ?
P2 C44 1.815(3) . ?
Si1 N3 1.877(2) . ?
Si1 C1 1.889(3) . ?
Si1 N2 1.890(2) . ?
Si1 C21 2.357(3) . ?
Si2 N5 1.882(3) . ?
Si2 N6 1.885(2) . ?
Si2 C36 1.885(3) . ?
Si2 C56 2.353(3) . ?
N1 C2 1.161(4) . ?
N2 C21 1.335(4) . ?
N2 C28 1.476(4) . ?
N3 C21 1.340(4) . ?
N3 C32 1.469(4) . ?
N4 C37 1.164(4) . ?
N5 C56 1.341(4) . ?
N5 C63 1.463(4) . ?
N6 C56 1.326(4) . ?
N6 C67 1.483(4) . ?
C5 C6 1.382(5) . ?
C5 C4 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 C3 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C14 1.387(4) . ?
C9 C10 1.405(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C1 C2 1.411(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.395(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.492(4) . ?
C22 C23 1.389(4) . ?
C22 C27 1.394(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.524(4) . ?
C28 C29 1.533(4) . ?
C28 C30 1.539(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.526(5) . ?
C32 C34 1.528(5) . ?
C32 C33 1.533(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.409(4) . ?
C38 C39 1.388(5) . ?
C38 C43 1.393(5) . ?
C39 C40 1.395(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.390(4) . ?
C44 C49 1.396(5) . ?
C45 C46 1.407(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.391(4) . ?
C50 C51 1.396(4) . ?
C51 C52 1.391(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.494(4) . ?
C57 C58 1.387(4) . ?
C57 C62 1.399(5) . ?
C58 C59 1.394(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C66 1.488(5) . ?
C63 C64 1.528(4) . ?
C63 C65 1.559(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.515(5) . ?
C67 C70 1.525(5) . ?
C67 C69 1.525(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C71 1.317(11) 2_655 ?
C71 C72 1.391(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(6) . ?
C72 H72 0.9500 . ?
C73 C73 1.335(8) 2_655 ?
C73 H73 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4 0.9500 . ?

#

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C3 108.13(13) . . ?
C1 P1 C9 116.58(14) . . ?
C3 P1 C9 107.57(13) . . ?
C1 P1 C15 114.60(13) . . ?
C3 P1 C15 107.69(13) . . ?
C9 P1 C15 101.74(12) . . ?
C36 P2 C38 117.73(15) . . ?
C36 P2 C50 110.40(13) . . ?
C38 P2 C50 104.04(14) . . ?
C36 P2 C44 109.87(15) . . ?
C38 P2 C44 106.06(15) . . ?
C50 P2 C44 108.24(14) . . ?
N3 Si1 C1 98.87(12) . . ?
N3 Si1 N2 68.86(10) . . ?
C1 Si1 N2 100.20(11) . . ?
N3 Si1 C21 34.60(10) . . ?
C1 Si1 C21 104.44(11) . . ?
N2 Si1 C21 34.47(10) . . ?
N5 Si2 N6 68.80(11) . . ?
N5 Si2 C36 99.90(12) . . ?
N6 Si2 C36 100.01(12) . . ?
N5 Si2 C56 34.73(10) . . ?
N6 Si2 C56 34.27(10) . . ?
C36 Si2 C56 104.86(11) . . ?
C21 N2 C28 131.6(2) . . ?
C21 N2 Si1 92.30(17) . . ?
C28 N2 Si1 136.06(18) . . ?
C21 N3 C32 132.1(2) . . ?
C21 N3 Si1 92.71(17) . . ?
C32 N3 Si1 135.03(19) . . ?
C56 N5 C63 131.3(3) . . ?
C56 N5 Si2 92.20(18) . . ?
C63 N5 Si2 134.1(2) . . ?
C56 N6 C67 130.7(2) . . ?
C56 N6 Si2 92.57(17) . . ?
C67 N6 Si2 135.2(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 119.5(3) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C14 C9 C10 119.5(3) . . ?
C14 C9 P1 120.7(2) . . ?
C10 C9 P1 119.4(2) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C2 C1 P1 121.8(2) . . ?
C2 C1 Si1 116.6(2) . . ?
P1 C1 Si1 121.15(15) . . ?
N1 C2 C1 173.6(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.3(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 P1 117.7(2) . . ?
C16 C15 P1 123.2(2) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N2 C21 N3 105.5(2) . . ?
N2 C21 C22 127.2(3) . . ?
N3 C21 C22 127.1(2) . . ?
N2 C21 Si1 53.23(14) . . ?
N3 C21 Si1 52.69(13) . . ?
C22 C21 Si1 170.6(2) . . ?
C23 C22 C27 119.3(3) . . ?
C23 C22 C21 121.0(2) . . ?
C27 C22 C21 119.7(2) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
N2 C28 C31 113.7(2) . . ?
N2 C28 C29 105.6(2) . . ?
C31 C28 C29 110.1(3) . . ?
N2 C28 C30 109.1(2) . . ?
C31 C28 C30 108.9(3) . . ?
C29 C28 C30 109.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C35 106.5(2) . . ?
N3 C32 C34 111.5(3) . . ?
C35 C32 C34 109.0(3) . . ?
N3 C32 C33 110.4(2) . . ?
C35 C32 C33 109.5(3) . . ?
C34 C32 C33 109.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P2 116.8(2) . . ?
C37 C36 Si2 119.0(2) . . ?
P2 C36 Si2 123.98(16) . . ?
N4 C37 C36 176.7(3) . . ?
C39 C38 C43 119.4(3) . . ?
C39 C38 P2 119.4(2) . . ?
C43 C38 P2 121.2(2) . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C45 C44 C49 118.9(3) . . ?
C45 C44 P2 122.8(3) . . ?
C49 C44 P2 118.3(2) . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.8(4) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.3(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C55 C50 C51 119.5(3) . . ?
C55 C50 P2 119.7(2) . . ?
C51 C50 P2 120.6(2) . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
N6 C56 N5 105.8(2) . . ?
N6 C56 C57 127.4(2) . . ?
N5 C56 C57 126.7(3) . . ?
N6 C56 Si2 53.16(14) . . ?
N5 C56 Si2 53.07(15) . . ?
C57 C56 Si2 175.8(2) . . ?
C58 C57 C62 118.9(3) . . ?
C58 C57 C56 122.6(3) . . ?
C62 C57 C56 118.5(3) . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.7(3) . . ?
C61 C62 H62 119.6 . . ?
C57 C62 H62 119.6 . . ?
N5 C63 C66 112.8(3) . . ?
N5 C63 C64 106.0(3) . . ?
C66 C63 C64 112.0(3) . . ?
N5 C63 C65 108.2(3) . . ?
C66 C63 C65 111.7(3) . . ?
C64 C63 C65 105.8(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 C68 110.6(2) . . ?
N6 C67 C70 105.1(2) . . ?
C68 C67 C70 110.5(3) . . ?
N6 C67 C69 110.9(3) . . ?
C68 C67 C69 111.0(3) . . ?
C70 C67 C69 108.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C71 C72 120.3(3) 2_655 . ?
C71 C71 H71 119.9 2_655 . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 119.5(4) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C73 C73 C72 120.1(3) 2_655 . ?
C73 C73 H73 120.0 2_655 . ?
C72 C73 H73 120.0 . . ?
C8 C3 C4 120.1(3) . . ?
C8 C3 P1 121.1(2) . . ?
C4 C3 P1 118.5(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?

#

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
N3 Si1 N2 C21 -5.05(16) . . . . ?
C1 Si1 N2 C21 -100.69(18) . . . . ?
N3 Si1 N2 C28 177.7(3) . . . . ?
C1 Si1 N2 C28 82.1(3) . . . . ?
C21 Si1 N2 C28 -177.2(4) . . . . ?
C1 Si1 N3 C21 102.60(18) . . . . ?
N2 Si1 N3 C21 5.03(16) . . . . ?
C1 Si1 N3 C32 -81.5(3) . . . . ?
N2 Si1 N3 C32 -179.0(3) . . . . ?
C21 Si1 N3 C32 175.9(4) . . . . ?
N6 Si2 N5 C56 -4.87(16) . . . . ?
C36 Si2 N5 C56 -101.85(18) . . . . ?
N6 Si2 N5 C63 -167.8(3) . . . . ?
C36 Si2 N5 C63 95.2(3) . . . . ?
C56 Si2 N5 C63 -162.9(4) . . . . ?
N5 Si2 N6 C56 4.92(16) . . . . ?
C36 Si2 N6 C56 101.74(18) . . . . ?
N5 Si2 N6 C67 171.1(3) . . . . ?
C36 Si2 N6 C67 -92.1(3) . . . . ?
C56 Si2 N6 C67 166.2(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C1 P1 C9 C14 -23.6(3) . . . . ?
C3 P1 C9 C14 -145.1(2) . . . . ?
C15 P1 C9 C14 101.8(3) . . . . ?
C1 P1 C9 C10 163.3(2) . . . . ?
C3 P1 C9 C10 41.7(3) . . . . ?
C15 P1 C9 C10 -71.3(2) . . . . ?
C14 C9 C10 C11 -2.5(4) . . . . ?
P1 C9 C10 C11 170.8(2) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C3 P1 C1 C2 168.4(2) . . . . ?
C9 P1 C1 C2 47.1(3) . . . . ?
C15 P1 C1 C2 -71.5(3) . . . . ?
C3 P1 C1 Si1 -19.4(2) . . . . ?
C9 P1 C1 Si1 -140.70(16) . . . . ?
C15 P1 C1 Si1 100.67(18) . . . . ?
N3 Si1 C1 C2 -33.3(2) . . . . ?
N2 Si1 C1 C2 36.6(2) . . . . ?
C21 Si1 C1 C2 1.6(3) . . . . ?
N3 Si1 C1 P1 154.11(17) . . . . ?
N2 Si1 C1 P1 -135.94(17) . . . . ?
C21 Si1 C1 P1 -170.98(16) . . . . ?
C10 C11 C12 C13 2.4(5) . . . . ?
C11 C12 C13 C14 -2.8(5) . . . . ?
C10 C9 C14 C13 2.1(4) . . . . ?
P1 C9 C14 C13 -171.1(2) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C1 P1 C15 C20 10.4(3) . . . . ?
C3 P1 C15 C20 130.7(2) . . . . ?
C9 P1 C15 C20 -116.4(2) . . . . ?
C1 P1 C15 C16 -174.8(2) . . . . ?
C3 P1 C15 C16 -54.4(3) . . . . ?
C9 P1 C15 C16 58.5(3) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
P1 C15 C16 C17 -173.7(2) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
P1 C15 C20 C19 174.1(2) . . . . ?
C28 N2 C21 N3 -175.7(3) . . . . ?
Si1 N2 C21 N3 6.9(2) . . . . ?
C28 N2 C21 C22 9.2(5) . . . . ?
Si1 N2 C21 C22 -168.2(2) . . . . ?
C28 N2 C21 Si1 177.4(3) . . . . ?
C32 N3 C21 N2 177.0(3) . . . . ?
Si1 N3 C21 N2 -6.9(2) . . . . ?
C32 N3 C21 C22 -7.9(5) . . . . ?
Si1 N3 C21 C22 168.2(2) . . . . ?
C32 N3 C21 Si1 -176.1(4) . . . . ?
N2 C21 C22 C23 -79.0(4) . . . . ?
N3 C21 C22 C23 106.9(3) . . . . ?
N2 C21 C22 C27 100.0(3) . . . . ?
N3 C21 C22 C27 -74.0(4) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
C21 C22 C23 C24 178.7(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
C21 C22 C27 C26 -178.6(3) . . . . ?
C21 N2 C28 C31 -43.5(4) . . . . ?
Si1 N2 C28 C31 132.8(3) . . . . ?
C21 N2 C28 C29 -164.3(3) . . . . ?
Si1 N2 C28 C29 12.0(4) . . . . ?
C21 N2 C28 C30 78.3(4) . . . . ?
Si1 N2 C28 C30 -105.4(3) . . . . ?
C21 N3 C32 C35 -164.0(3) . . . . ?
Si1 N3 C32 C35 21.5(4) . . . . ?
C21 N3 C32 C34 77.2(4) . . . . ?
Si1 N3 C32 C34 -97.3(3) . . . . ?
C21 N3 C32 C33 -45.2(4) . . . . ?
Si1 N3 C32 C33 140.3(3) . . . . ?
C38 P2 C36 C37 92.1(3) . . . . ?
C50 P2 C36 C37 -148.7(2) . . . . ?
C44 P2 C36 C37 -29.4(3) . . . . ?
C38 P2 C36 Si2 -92.8(2) . . . . ?
C50 P2 C36 Si2 26.4(2) . . . . ?
C44 P2 C36 Si2 145.68(18) . . . . ?
N5 Si2 C36 C37 41.5(3) . . . . ?
N6 Si2 C36 C37 -28.5(3) . . . . ?
C56 Si2 C36 C37 6.2(3) . . . . ?
N5 Si2 C36 P2 -133.49(19) . . . . ?
N6 Si2 C36 P2 156.51(18) . . . . ?
C56 Si2 C36 P2 -168.71(17) . . . . ?
C36 P2 C38 C39 -20.9(3) . . . . ?
C50 P2 C38 C39 -143.4(3) . . . . ?
C44 P2 C38 C39 102.5(3) . . . . ?
C36 P2 C38 C43 160.0(3) . . . . ?
C50 P2 C38 C43 37.5(3) . . . . ?
C44 P2 C38 C43 -76.6(3) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
P2 C38 C39 C40 -179.2(3) . . . . ?
C38 C39 C40 C41 -1.5(6) . . . . ?
C39 C40 C41 C42 2.1(6) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C41 C42 C43 C38 -0.4(6) . . . . ?
C39 C38 C43 C42 1.0(5) . . . . ?
P2 C38 C43 C42 -179.9(3) . . . . ?
C36 P2 C44 C45 136.1(3) . . . . ?
C38 P2 C44 C45 7.9(3) . . . . ?
C50 P2 C44 C45 -103.3(3) . . . . ?
C36 P2 C44 C49 -42.1(3) . . . . ?
C38 P2 C44 C49 -170.3(2) . . . . ?
C50 P2 C44 C49 78.5(3) . . . . ?
C49 C44 C45 C46 -0.7(5) . . . . ?
P2 C44 C45 C46 -178.9(3) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C47 C48 C49 C44 -2.1(6) . . . . ?
C45 C44 C49 C48 2.0(5) . . . . ?
P2 C44 C49 C48 -179.7(3) . . . . ?
C36 P2 C50 C55 -77.1(3) . . . . ?
C38 P2 C50 C55 50.1(3) . . . . ?
C44 P2 C50 C55 162.6(2) . . . . ?
C36 P2 C50 C51 98.9(3) . . . . ?
C38 P2 C50 C51 -133.9(2) . . . . ?
C44 P2 C50 C51 -21.4(3) . . . . ?
C55 C50 C51 C52 0.2(4) . . . . ?
P2 C50 C51 C52 -175.8(2) . . . . ?
C50 C51 C52 C53 0.5(5) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C53 C54 C55 C50 0.6(4) . . . . ?
C51 C50 C55 C54 -0.8(4) . . . . ?
P2 C50 C55 C54 175.2(2) . . . . ?
C67 N6 C56 N5 -173.9(3) . . . . ?
Si2 N6 C56 N5 -6.7(2) . . . . ?
C67 N6 C56 C57 7.6(5) . . . . ?
Si2 N6 C56 C57 174.7(3) . . . . ?
C67 N6 C56 Si2 -167.2(3) . . . . ?
C63 N5 C56 N6 170.4(3) . . . . ?
Si2 N5 C56 N6 6.7(2) . . . . ?
C63 N5 C56 C57 -11.0(5) . . . . ?
Si2 N5 C56 C57 -174.7(3) . . . . ?
C63 N5 C56 Si2 163.7(4) . . . . ?
N6 C56 C57 C58 -90.6(4) . . . . ?
N5 C56 C57 C58 91.1(4) . . . . ?
N6 C56 C57 C62 90.2(4) . . . . ?
N5 C56 C57 C62 -88.1(4) . . . . ?
C62 C57 C58 C59 0.0(5) . . . . ?
C56 C57 C58 C59 -179.2(3) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C58 C59 C60 C61 0.9(5) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C57 -1.6(5) . . . . ?
C58 C57 C62 C61 1.4(5) . . . . ?
C56 C57 C62 C61 -179.4(3) . . . . ?
C56 N5 C63 C66 56.2(4) . . . . ?
Si2 N5 C63 C66 -146.7(3) . . . . ?
C56 N5 C63 C64 179.1(3) . . . . ?
Si2 N5 C63 C64 -23.9(4) . . . . ?
C56 N5 C63 C65 -67.8(4) . . . . ?
Si2 N5 C63 C65 89.2(3) . . . . ?
C56 N6 C67 C68 64.2(4) . . . . ?
Si2 N6 C67 C68 -97.4(3) . . . . ?
C56 N6 C67 C70 -176.5(3) . . . . ?
Si2 N6 C67 C70 21.8(4) . . . . ?
C56 N6 C67 C69 -59.4(4) . . . . ?
Si2 N6 C67 C69 139.0(3) . . . . ?
C71 C71 C72 C73 4.5(12) 2_655 . . . ?
C71 C72 C73 C73 0.5(9) . . . 2_655 ?
C7 C8 C3 C4 0.0(4) . . . . ?
C7 C8 C3 P1 -173.4(2) . . . . ?
C1 P1 C3 C8 96.3(2) . . . . ?
C9 P1 C3 C8 -137.0(2) . . . . ?
C15 P1 C3 C8 -28.1(3) . . . . ?
C1 P1 C3 C4 -77.2(2) . . . . ?
C9 P1 C3 C4 49.5(2) . . . . ?
C15 P1 C3 C4 158.5(2) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
P1 C3 C4 C5 173.7(2) . . . . ?

#

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.088
######### additional information out of the cif_od #######  
_audit_creation_date             2022-04-26
_cell_oxdiff_length_a            64.6027(4)
_cell_oxdiff_length_b            10.33380(7)
_cell_oxdiff_length_c            19.79452(11)
_cell_oxdiff_angle_alpha         89.9998(5)
_cell_oxdiff_angle_beta          94.6507(4)
_cell_oxdiff_angle_gamma         89.9605(5)
_cell_oxdiff_volume              13171.14(14)
_cell_oxdiff_measurement_reflns_used 47386
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 0 11 0.0497
-17 0 -11 0.0601
-6 7 0 0.1782
16 1 11 0.0630
-17 3 -9 0.1178
6 -7 0 0.2106
31 0 8 0.0342
35 3 3 0.0652
-4 5 -9 0.1397
-31 0 -8 0.0743
-17 -5 6 0.2028
-41 0 4 0.0917
34 1 -8 0.0383
42 0 -3 0.0199
-9 -3 12 0.1346
-9 1 13 0.0755
2 0 -13 0.0449
31 -4 -3 0.1270
-42 0 0 0.0744

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.8527 0.4611 11.2754 -0.1157 -0.4864 -0.8660
-17.0848 -0.1697 -11.2667 0.1068 0.4491 0.8871
-5.8479 6.6396 -0.1670 -0.2008 -0.8369 0.5092
15.8648 1.4098 11.1519 -0.1435 -0.6022 -0.7853
-17.1751 3.2925 -9.4185 -0.0154 -0.0608 0.9980
5.8234 -6.6404 0.1505 0.2010 0.8376 -0.5079
30.9854 -0.0472 7.8589 0.3012 -0.4364 -0.8479
35.0391 2.9883 3.2573 0.5174 -0.7512 -0.4100
-3.9044 4.5043 -9.3162 0.2235 -0.3262 0.9185
-31.1523 -0.0077 -7.7991 -0.3060 0.4434 0.8425
-16.9903 -5.4447 5.8160 -0.4831 0.7028 -0.5222
-40.8614 -0.1357 3.8829 -0.9494 0.2271 0.2169
33.6240 1.3734 -8.0272 0.9519 -0.2281 0.2048
41.5700 -0.1952 -2.6740 0.9208 -0.2201 -0.3219
-9.2573 -2.8073 11.5128 -0.5905 0.1422 -0.7944
-8.6889 0.7389 12.6647 -0.6738 -0.3656 -0.6421
1.6185 0.2955 -12.8247 0.5272 0.2856 0.8003
30.9910 -4.3888 -2.7982 0.7771 0.4232 -0.4658
-41.8355 0.1457 0.2079 -0.8292 0.2936 0.4755

#

_oxdiff_exptl_absorpt_empirical_full_min 0.711
_oxdiff_exptl_absorpt_empirical_full_max 2.256
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195794000
_diffrn_orient_matrix_UB_12      -0.0139766000
_diffrn_orient_matrix_UB_13      -0.0389565000
_diffrn_orient_matrix_UB_21      -0.0076137500
_diffrn_orient_matrix_UB_22      -0.1334177500
_diffrn_orient_matrix_UB_23      -0.0263052000
_diffrn_orient_matrix_UB_31      -0.0114501500
_diffrn_orient_matrix_UB_32      0.0650313500
_diffrn_orient_matrix_UB_33      -0.0623516000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  23.00   0.50    0.35    --  -47.28  84.00  39.00  192
  2  ω     -6.00  20.00   0.50    0.35    --   47.28 -84.00 -81.00   52
  3  ω    -85.00 -49.00   0.50    1.40    --  -91.75  84.00  39.00   72
  4  ω   -155.00-102.00   0.50    1.40    --  -91.75 -84.00 -81.00  106
  5  ω    143.00 178.00   0.50    1.40    --  105.91  84.00  39.00   70
  6  ω    101.00 136.00   0.50    1.40    --  105.91  84.00  39.00   70
  7  ω   -110.00 -73.00   0.50    0.35    --  -47.28-125.00  30.00   74
  8  ω   -117.00 -87.00   0.50    0.35    --  -47.28-125.00   0.00   60
  9  ω    -23.00  27.00   0.50    0.35    --  -47.28  19.00 -30.00  100
 10  ω    -50.00  25.00   0.50    0.35    --  -47.28  57.00-180.00  150
 11  ω    -62.00  24.00   0.50    0.35    --  -47.28  57.00 -60.00  172
 12  ω     -6.00  19.00   0.50    0.35    --  -47.28  19.00-150.00   50
 13  ω    -16.00  18.00   0.50    0.35    --   47.28 -19.00   0.00   68
 14  ω    -48.00 -22.00   0.50    1.40    --  -91.75  45.00 150.00   52
 15  ω    -48.00 -23.00   0.50    1.40    --  -91.75  45.00-120.00   50
 16  ω    -46.00 -20.00   0.50    1.40    --  -91.75  45.00 120.00   52
 17  ω   -124.00 -83.00   0.50    1.40    --  -91.75 -30.00 120.00   82
 18  ω    -48.00 -20.00   0.50    1.40    --  -91.75  45.00  60.00   56
 19  ω   -165.00-131.00   0.50    1.40    --  -91.75 -30.00 120.00   68
 20  ω    -68.00 -38.00   0.50    1.40    --  -91.75  61.00  30.00   60
 21  ω    -48.00 -22.00   0.50    1.40    --  -91.75  45.00-150.00   52
 22  ω     39.00  67.00   0.50    1.40    --  105.91 -77.00  90.00   56
 23  ω     35.00 101.00   0.50    1.40    --  105.91 -94.00  60.00  132
 24  ω     37.00  63.00   0.50    1.40    --  105.91 -61.00-180.00   52
 25  ω     44.00 112.00   0.50    1.40    --  105.91-125.00   0.00  136
 26  ω     73.00 105.00   0.50    1.40    --  105.91 -94.00 150.00   64
 27  ω     38.00 106.00   0.50    1.40    --  105.91 -94.00  90.00  136
 28  ω    124.00 178.00   0.50    1.40    --  105.91  45.00   0.00  108
 29  ω     93.00 119.00   0.50    1.40    --  105.91  45.00   0.00   52
 30  ω     33.00  98.00   0.50    1.40    --  105.91 -94.00-150.00  130
 31  ω     34.00  59.00   0.50    1.40    --  105.91 -61.00 -90.00   50
 32  ω     93.00 178.00   0.50    1.40    --  105.91  30.00 -30.00  170
 33  ω     38.00 106.00   0.50    1.40    --  105.91 -94.00-120.00  136
 34  ω     36.00  61.00   0.50    1.40    --  105.91 -77.00 120.00   50
 35  ω    105.00 130.00   0.50    1.40    --  105.91  15.00-180.00   50
 36  ω    153.00 178.00   0.50    1.40    --  105.91  15.00-180.00   50
 37  ω     81.00 106.00   0.50    1.40    --  105.91 -94.00 -90.00   50
 38  ω     42.00  67.00   0.50    1.40    --  105.91 -94.00 -90.00   50
 39  ω     36.00  68.00   0.50    1.40    --  105.91 -95.00  10.06   64
 40  ω     42.00  74.00   0.50    1.40    --  105.91 -61.00 120.00   64
 41  ω     94.00 178.00   0.50    1.40    --  105.91  30.00 -90.00  168
 42  ω     83.00 108.00   0.50    1.40    --  105.91 -77.00  90.00   50
 43  ω     75.00 100.00   0.50    1.40    --  105.91 -77.00 120.00   50
 44  ω     36.00 108.00   0.50    1.40    --  105.91-112.00  66.38  144
 45  ω     60.00  85.00   0.50    1.40    --  105.91 -84.00 -81.00   50
;
_diffrn_oxdiff_digest_frames     
;
01cb4fa651b7cacb0c491abe1963356718037709614
;
_diffrn_oxdiff_digest_hkl        
;
015e8076625673d76a6c98c9002a20bf38e10f
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C35 H38 N3 Si1 P1'






####################################################################### 
# 
# 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_LH-821_a
_database_code_depnum_ccdc_archive 'CCDC 2429366'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 N3 O3 P Si'
_chemical_formula_sum            'C36 H38 N3 O3 P Si'
_chemical_formula_weight         619.75
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.78680(10)
_cell_length_b                   18.12460(10)
_cell_length_c                   14.91140(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0340(10)
_cell_angle_gamma                90
_cell_volume                     3154.27(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14480
_cell_measurement_theta_min      3.8290
_cell_measurement_theta_max      76.2880
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    1.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23088
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.861
_diffrn_reflns_theta_max         76.622
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6321
_reflns_number_gt                5671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0447P)²+1.1031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6321
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Si1 Si 0.85823(3) 0.57649(2) 0.68847(2) 0.02184(10) Uani 1 1 d . . . . .
O1 O 0.95829(8) 0.56911(5) 0.79105(6) 0.0259(2) Uani 1 1 d . . . . .
N1 N 0.80222(10) 0.58039(6) 0.56324(7) 0.0244(2) Uani 1 1 d . . . . .
C1 C 0.72628(11) 0.58211(8) 0.73809(8) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.76663(11) 0.63221(8) 0.92898(9) 0.0237(3) Uani 1 1 d . . . . .
C4 C 0.78825(13) 0.70056(8) 0.89287(10) 0.0297(3) Uani 1 1 d . . . . .
H4 H 0.777807 0.707222 0.829057 0.036 Uiso 1 1 calc R U . . .
C5 C 0.82503(14) 0.75919(8) 0.94940(11) 0.0360(3) Uani 1 1 d . . . . .
H5 H 0.839220 0.805834 0.924107 0.043 Uiso 1 1 calc R U . . .
C6 C 0.84107(13) 0.75007(9) 1.04215(11) 0.0336(3) Uani 1 1 d . . . . .
H6 H 0.867288 0.790162 1.080585 0.040 Uiso 1 1 calc R U . . .
C7 C 0.81900(13) 0.68267(9) 1.07900(10) 0.0329(3) Uani 1 1 d . . . . .
H7 H 0.829987 0.676493 1.142890 0.040 Uiso 1 1 calc R U . . .
C8 C 0.78088(12) 0.62390(8) 1.02336(9) 0.0285(3) Uani 1 1 d . . . . .
H8 H 0.764369 0.577908 1.049222 0.034 Uiso 1 1 calc R U . . .
C9 C 0.56516(11) 0.54718(8) 0.86022(9) 0.0247(3) Uani 1 1 d . . . . .
C10 C 0.51604(13) 0.57988(8) 0.92990(10) 0.0298(3) Uani 1 1 d . . . . .
H10 H 0.561977 0.608432 0.974486 0.036 Uiso 1 1 calc R U . . .
C11 C 0.40004(13) 0.57087(9) 0.93443(11) 0.0334(3) Uani 1 1 d . . . . .
H11 H 0.367105 0.592761 0.982622 0.040 Uiso 1 1 calc R U . . .
C12 C 0.33224(12) 0.53029(9) 0.86930(10) 0.0330(3) Uani 1 1 d . . . . .
H12 H 0.252187 0.526329 0.870937 0.040 Uiso 1 1 calc R U . . .
C13 C 0.38114(13) 0.49548(10) 0.80180(10) 0.0360(3) Uani 1 1 d . . . . .
H13 H 0.335164 0.465718 0.758575 0.043 Uiso 1 1 calc R U . . .
C14 C 0.49713(13) 0.50377(9) 0.79677(10) 0.0338(3) Uani 1 1 d . . . . .
H14 H 0.530251 0.479823 0.750033 0.041 Uiso 1 1 calc R U . . .
P1 P 0.71533(3) 0.56028(2) 0.84932(2) 0.02128(9) Uani 1 1 d . . . . .
C15 C 0.78747(11) 0.47330(7) 0.88013(9) 0.0236(3) Uani 1 1 d . . . . .
C16 C 0.86282(11) 0.46204(8) 0.95986(9) 0.0262(3) Uani 1 1 d . . . . .
H16 H 0.882591 0.502040 1.000205 0.031 Uiso 1 1 calc R U . . .
C2 C 0.63014(12) 0.61675(8) 0.68908(9) 0.0284(3) Uani 1 1 d . . . . .
O3 O 1.07059(9) 0.46597(6) 0.79765(7) 0.0347(2) Uani 1 1 d . . . . .
N3 N 0.55197(12) 0.64516(9) 0.64757(9) 0.0432(3) Uani 1 1 d . . . . .
C17 C 0.90894(12) 0.39265(9) 0.98037(10) 0.0301(3) Uani 1 1 d . . . . .
H17 H 0.959557 0.385287 1.035046 0.036 Uiso 1 1 calc R U . . .
C18 C 0.88176(12) 0.33409(8) 0.92179(10) 0.0319(3) Uani 1 1 d . . . . .
H18 H 0.912948 0.286559 0.936397 0.038 Uiso 1 1 calc R U . . .
C19 C 0.80868(13) 0.34519(8) 0.84157(10) 0.0331(3) Uani 1 1 d . . . . .
H19 H 0.790660 0.305276 0.800776 0.040 Uiso 1 1 calc R U . . .
C20 C 0.76184(13) 0.41433(8) 0.82071(10) 0.0305(3) Uani 1 1 d . . . . .
H20 H 0.711996 0.421547 0.765609 0.037 Uiso 1 1 calc R U . . .
C21 C 0.86632(11) 0.63854(8) 0.55397(9) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.88301(12) 0.67576(8) 0.46795(9) 0.0278(3) Uani 1 1 d . . . . .
C23 C 0.97277(14) 0.65426(9) 0.42247(10) 0.0363(3) Uani 1 1 d . . . . .
H23 H 1.021671 0.614764 0.444874 0.044 Uiso 1 1 calc R U . . .
C24 C 0.99024(18) 0.69123(11) 0.34374(11) 0.0493(5) Uani 1 1 d . . . . .
H24 H 1.051080 0.676690 0.312007 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9200(2) 0.74854(11) 0.31175(11) 0.0538(5) Uani 1 1 d . . . . .
H25 H 0.933818 0.774411 0.258924 0.065 Uiso 1 1 calc R U . . .
C26 C 0.82932(19) 0.76886(10) 0.35602(11) 0.0489(5) Uani 1 1 d . . . . .
H26 H 0.780065 0.807916 0.332700 0.059 Uiso 1 1 calc R U . . .
C27 C 0.80985(15) 0.73249(9) 0.43434(10) 0.0360(3) Uani 1 1 d . . . . .
H27 H 0.747284 0.746207 0.464612 0.043 Uiso 1 1 calc R U . . .
C28 C 0.73105(12) 0.53568(8) 0.49294(9) 0.0278(3) Uani 1 1 d . . . . .
C29 C 0.68064(15) 0.47279(9) 0.54281(11) 0.0379(4) Uani 1 1 d . . . . .
H29A H 0.632590 0.493189 0.585353 0.057 Uiso 1 1 calc R U . . .
H29B H 0.742888 0.443769 0.576161 0.057 Uiso 1 1 calc R U . . .
H29C H 0.634066 0.441030 0.498928 0.057 Uiso 1 1 calc R U . . .
O2 O 0.93084(8) 0.49464(5) 0.67950(6) 0.0264(2) Uani 1 1 d . . . . .
N2 N 0.91688(10) 0.65727(6) 0.63839(7) 0.0244(2) Uani 1 1 d . . . . .
C30 C 0.63409(13) 0.58183(9) 0.44205(10) 0.0336(3) Uani 1 1 d . . . . .
H30A H 0.591590 0.606223 0.485670 0.050 Uiso 1 1 calc R U . . .
H30B H 0.582192 0.549677 0.402534 0.050 Uiso 1 1 calc R U . . .
H30C H 0.666361 0.619176 0.405357 0.050 Uiso 1 1 calc R U . . .
C31 C 0.80554(14) 0.50328(9) 0.42659(10) 0.0351(3) Uani 1 1 d . . . . .
H31A H 0.873607 0.480206 0.460449 0.053 Uiso 1 1 calc R U . . .
H31B H 0.829150 0.542727 0.388216 0.053 Uiso 1 1 calc R U . . .
H31C H 0.761608 0.466155 0.388563 0.053 Uiso 1 1 calc R U . . .
C32 C 1.01047(12) 0.71154(8) 0.66607(9) 0.0261(3) Uani 1 1 d . . . . .
C33 C 1.00060(13) 0.73703(8) 0.76251(10) 0.0313(3) Uani 1 1 d . . . . .
H33A H 1.064570 0.770020 0.783854 0.047 Uiso 1 1 calc R U . . .
H33B H 1.002850 0.694019 0.802546 0.047 Uiso 1 1 calc R U . . .
H33C H 0.928048 0.763362 0.762877 0.047 Uiso 1 1 calc R U . . .
C34 C 1.12551(12) 0.67329(9) 0.66289(10) 0.0320(3) Uani 1 1 d . . . . .
H34A H 1.132006 0.630443 0.703375 0.048 Uiso 1 1 calc R U . . .
H34B H 1.187993 0.707885 0.682403 0.048 Uiso 1 1 calc R U . . .
H34C H 1.130246 0.657016 0.600842 0.048 Uiso 1 1 calc R U . . .
C35 C 1.00185(14) 0.78038(8) 0.60605(10) 0.0328(3) Uani 1 1 d . . . . .
H35A H 1.055409 0.817952 0.633801 0.049 Uiso 1 1 calc R U . . .
H35B H 0.923540 0.799805 0.599777 0.049 Uiso 1 1 calc R U . . .
H35C H 1.021067 0.767475 0.546154 0.049 Uiso 1 1 calc R U . . .
C36 C 0.99609(12) 0.50520(8) 0.76177(9) 0.0269(3) Uani 1 1 d . . . . .

#


#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.7271(10) . ?
Si1 O1 1.8011(10) . ?
Si1 C1 1.8161(13) . ?
Si1 N2 1.8230(12) . ?
Si1 N1 1.8930(11) . ?
Si1 C36 2.2379(15) . ?
Si1 C21 2.3130(13) . ?
O1 C36 1.3361(18) . ?
N1 C21 1.3152(18) . ?
N1 C28 1.4878(17) . ?
C1 C2 1.4075(19) . ?
C1 P1 1.7275(13) . ?
C3 C4 1.388(2) . ?
C3 C8 1.4020(19) . ?
C3 P1 1.8098(14) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 C14 1.395(2) . ?
C9 P1 1.8155(14) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P1 C15 1.8194(14) . ?
C15 C20 1.394(2) . ?
C15 C16 1.3960(19) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C2 N3 1.157(2) . ?
O3 C36 1.1965(18) . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.3586(17) . ?
C21 C22 1.4865(18) . ?
C22 C27 1.390(2) . ?
C22 C23 1.390(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.526(2) . ?
C28 C31 1.529(2) . ?
C28 C30 1.529(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O2 C36 1.3673(17) . ?
N2 C32 1.4925(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.530(2) . ?
C32 C33 1.5302(19) . ?
C32 C35 1.530(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 Si1 O1 74.29(5) . . ?
O2 Si1 C1 122.79(6) . . ?
O1 Si1 C1 98.90(5) . . ?
O2 Si1 N2 115.96(5) . . ?
O1 Si1 N2 99.60(5) . . ?
C1 Si1 N2 121.15(6) . . ?
O2 Si1 N1 93.66(5) . . ?
O1 Si1 N1 159.58(5) . . ?
C1 Si1 N1 101.50(6) . . ?
N2 Si1 N1 70.48(5) . . ?
O2 Si1 C36 37.63(5) . . ?
O1 Si1 C36 36.66(5) . . ?
C1 Si1 C36 115.98(6) . . ?
N2 Si1 C36 111.88(5) . . ?
N1 Si1 C36 129.24(5) . . ?
O2 Si1 C21 105.63(5) . . ?
O1 Si1 C21 132.15(5) . . ?
C1 Si1 C21 117.87(5) . . ?
N2 Si1 C21 35.94(5) . . ?
N1 Si1 C21 34.65(5) . . ?
C36 Si1 C21 126.09(5) . . ?
C36 O1 Si1 89.75(8) . . ?
C21 N1 C28 129.64(11) . . ?
C21 N1 Si1 90.42(8) . . ?
C28 N1 Si1 139.40(9) . . ?
C2 C1 P1 115.97(10) . . ?
C2 C1 Si1 119.12(10) . . ?
P1 C1 Si1 124.16(8) . . ?
C4 C3 C8 118.84(13) . . ?
C4 C3 P1 116.80(10) . . ?
C8 C3 P1 124.31(11) . . ?
C5 C4 C3 120.43(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.31(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.91(14) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.38(14) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.12(14) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C14 119.16(13) . . ?
C10 C9 P1 121.61(11) . . ?
C14 C9 P1 119.23(11) . . ?
C11 C10 C9 120.14(14) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.38(14) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.79(14) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.32(14) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.11(14) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C1 P1 C3 113.72(6) . . ?
C1 P1 C9 108.69(6) . . ?
C3 P1 C9 106.02(6) . . ?
C1 P1 C15 110.24(6) . . ?
C3 P1 C15 110.91(6) . . ?
C9 P1 C15 106.93(6) . . ?
C20 C15 C16 119.00(13) . . ?
C20 C15 P1 116.85(10) . . ?
C16 C15 P1 124.12(11) . . ?
C17 C16 C15 120.22(13) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N3 C2 C1 178.90(15) . . ?
C18 C17 C16 120.48(13) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.62(14) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.27(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.39(14) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N1 C21 N2 106.67(11) . . ?
N1 C21 C22 126.99(12) . . ?
N2 C21 C22 126.32(12) . . ?
N1 C21 Si1 54.93(7) . . ?
N2 C21 Si1 51.97(6) . . ?
C22 C21 Si1 174.48(10) . . ?
C27 C22 C23 120.52(14) . . ?
C27 C22 C21 119.78(13) . . ?
C23 C22 C21 119.70(13) . . ?
C22 C23 C24 119.28(17) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.32(18) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.33(16) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.33(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.19(17) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
N1 C28 C29 106.45(11) . . ?
N1 C28 C31 110.30(11) . . ?
C29 C28 C31 109.06(13) . . ?
N1 C28 C30 111.11(12) . . ?
C29 C28 C30 109.60(13) . . ?
C31 C28 C30 110.24(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 O2 Si1 91.89(8) . . ?
C21 N2 C32 129.23(11) . . ?
C21 N2 Si1 92.09(8) . . ?
C32 N2 Si1 136.39(9) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C34 108.47(11) . . ?
N2 C32 C33 107.96(11) . . ?
C34 C32 C33 110.49(12) . . ?
N2 C32 C35 112.93(11) . . ?
C34 C32 C35 109.76(12) . . ?
C33 C32 C35 107.21(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 O1 128.80(13) . . ?
O3 C36 O2 127.13(14) . . ?
O1 C36 O2 104.06(11) . . ?
O3 C36 Si1 177.35(12) . . ?
O1 C36 Si1 53.59(6) . . ?
O2 C36 Si1 50.48(6) . . ?

#

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 C36 0.48(7) . . . . ?
C1 Si1 O1 C36 122.17(8) . . . . ?
N2 Si1 O1 C36 -113.95(8) . . . . ?
N1 Si1 O1 C36 -55.09(17) . . . . ?
C21 Si1 O1 C36 -96.59(9) . . . . ?
O2 Si1 N1 C21 -112.48(8) . . . . ?
O1 Si1 N1 C21 -59.76(17) . . . . ?
C1 Si1 N1 C21 123.00(9) . . . . ?
N2 Si1 N1 C21 3.80(8) . . . . ?
C36 Si1 N1 C21 -98.97(9) . . . . ?
O2 Si1 N1 C28 59.02(14) . . . . ?
O1 Si1 N1 C28 111.74(17) . . . . ?
C1 Si1 N1 C28 -65.50(15) . . . . ?
N2 Si1 N1 C28 175.30(15) . . . . ?
C36 Si1 N1 C28 72.53(16) . . . . ?
C21 Si1 N1 C28 171.50(19) . . . . ?
O2 Si1 C1 C2 -127.90(11) . . . . ?
O1 Si1 C1 C2 155.12(11) . . . . ?
N2 Si1 C1 C2 48.15(13) . . . . ?
N1 Si1 C1 C2 -25.86(13) . . . . ?
C36 Si1 C1 C2 -170.68(11) . . . . ?
C21 Si1 C1 C2 6.79(14) . . . . ?
O2 Si1 C1 P1 62.42(11) . . . . ?
O1 Si1 C1 P1 -14.57(10) . . . . ?
N2 Si1 C1 P1 -121.53(9) . . . . ?
N1 Si1 C1 P1 164.46(8) . . . . ?
C36 Si1 C1 P1 19.64(11) . . . . ?
C21 Si1 C1 P1 -162.90(8) . . . . ?
C8 C3 C4 C5 1.0(2) . . . . ?
P1 C3 C4 C5 178.37(12) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C3 1.3(2) . . . . ?
C4 C3 C8 C7 -1.8(2) . . . . ?
P1 C3 C8 C7 -178.95(11) . . . . ?
C14 C9 C10 C11 -1.8(2) . . . . ?
P1 C9 C10 C11 177.71(11) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C10 C11 C12 C13 3.2(2) . . . . ?
C11 C12 C13 C14 -2.9(2) . . . . ?
C12 C13 C14 C9 0.2(2) . . . . ?
C10 C9 C14 C13 2.1(2) . . . . ?
P1 C9 C14 C13 -177.42(12) . . . . ?
C2 C1 P1 C3 -90.99(12) . . . . ?
Si1 C1 P1 C3 78.99(10) . . . . ?
C2 C1 P1 C9 26.84(13) . . . . ?
Si1 C1 P1 C9 -163.18(8) . . . . ?
C2 C1 P1 C15 143.74(11) . . . . ?
Si1 C1 P1 C15 -46.29(11) . . . . ?
C4 C3 P1 C1 11.65(13) . . . . ?
C8 C3 P1 C1 -171.13(11) . . . . ?
C4 C3 P1 C9 -107.71(11) . . . . ?
C8 C3 P1 C9 69.51(13) . . . . ?
C4 C3 P1 C15 136.56(11) . . . . ?
C8 C3 P1 C15 -46.22(14) . . . . ?
C10 C9 P1 C1 -132.65(12) . . . . ?
C14 C9 P1 C1 46.83(14) . . . . ?
C10 C9 P1 C3 -10.04(14) . . . . ?
C14 C9 P1 C3 169.44(12) . . . . ?
C10 C9 P1 C15 108.36(12) . . . . ?
C14 C9 P1 C15 -72.17(13) . . . . ?
C1 P1 C15 C20 -48.73(12) . . . . ?
C3 P1 C15 C20 -175.58(10) . . . . ?
C9 P1 C15 C20 69.26(12) . . . . ?
C1 P1 C15 C16 133.34(11) . . . . ?
C3 P1 C15 C16 6.48(13) . . . . ?
C9 P1 C15 C16 -108.67(12) . . . . ?
C20 C15 C16 C17 -1.6(2) . . . . ?
P1 C15 C16 C17 176.27(10) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C15 -0.1(2) . . . . ?
C16 C15 C20 C19 1.4(2) . . . . ?
P1 C15 C20 C19 -176.67(11) . . . . ?
C28 N1 C21 N2 -177.84(13) . . . . ?
Si1 N1 C21 N2 -5.01(10) . . . . ?
C28 N1 C21 C22 0.8(2) . . . . ?
Si1 N1 C21 C22 173.60(13) . . . . ?
C28 N1 C21 Si1 -172.82(16) . . . . ?
N1 C21 C22 C27 89.62(18) . . . . ?
N2 C21 C22 C27 -92.03(18) . . . . ?
N1 C21 C22 C23 -91.34(18) . . . . ?
N2 C21 C22 C23 87.01(18) . . . . ?
C27 C22 C23 C24 1.4(2) . . . . ?
C21 C22 C23 C24 -177.68(14) . . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C24 C25 C26 C27 1.4(3) . . . . ?
C25 C26 C27 C22 0.4(2) . . . . ?
C23 C22 C27 C26 -1.7(2) . . . . ?
C21 C22 C27 C26 177.30(14) . . . . ?
C21 N1 C28 C29 177.18(14) . . . . ?
Si1 N1 C28 C29 8.2(2) . . . . ?
C21 N1 C28 C31 59.00(19) . . . . ?
Si1 N1 C28 C31 -109.93(15) . . . . ?
C21 N1 C28 C30 -63.56(18) . . . . ?
Si1 N1 C28 C30 127.51(13) . . . . ?
O1 Si1 O2 C36 -0.47(7) . . . . ?
C1 Si1 O2 C36 -91.04(9) . . . . ?
N2 Si1 O2 C36 92.72(8) . . . . ?
N1 Si1 O2 C36 162.77(8) . . . . ?
C21 Si1 O2 C36 129.71(8) . . . . ?
N1 C21 N2 C32 170.05(13) . . . . ?
C22 C21 N2 C32 -8.6(2) . . . . ?
Si1 C21 N2 C32 164.84(16) . . . . ?
N1 C21 N2 Si1 5.21(11) . . . . ?
C22 C21 N2 Si1 -173.42(12) . . . . ?
O2 Si1 N2 C21 80.75(9) . . . . ?
O1 Si1 N2 C21 157.86(8) . . . . ?
C1 Si1 N2 C21 -95.56(9) . . . . ?
N1 Si1 N2 C21 -3.68(8) . . . . ?
C36 Si1 N2 C21 121.84(8) . . . . ?
O2 Si1 N2 C32 -82.17(14) . . . . ?
O1 Si1 N2 C32 -5.06(14) . . . . ?
C1 Si1 N2 C32 101.52(14) . . . . ?
N1 Si1 N2 C32 -166.59(14) . . . . ?
C36 Si1 N2 C32 -41.08(14) . . . . ?
C21 Si1 N2 C32 -162.92(18) . . . . ?
C21 N2 C32 C34 -84.81(16) . . . . ?
Si1 N2 C32 C34 72.92(16) . . . . ?
C21 N2 C32 C33 155.43(13) . . . . ?
Si1 N2 C32 C33 -46.84(18) . . . . ?
C21 N2 C32 C35 37.08(19) . . . . ?
Si1 N2 C32 C35 -165.19(11) . . . . ?
Si1 O1 C36 O3 178.56(14) . . . . ?
Si1 O1 C36 O2 -0.60(9) . . . . ?
Si1 O2 C36 O3 -178.55(14) . . . . ?
Si1 O2 C36 O1 0.63(10) . . . . ?

#

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.043
######### additional information out of the cif_od #######  
_audit_creation_date             2024-12-12
_cell_oxdiff_length_a            11.7884(2)
_cell_oxdiff_length_b            18.1238(3)
_cell_oxdiff_length_c            14.9095(2)
_cell_oxdiff_angle_alpha         89.9330(14)
_cell_oxdiff_angle_beta          98.0204(14)
_cell_oxdiff_angle_gamma         90.0524(14)
_cell_oxdiff_volume              3154.26(9)
_cell_oxdiff_measurement_reflns_used 14480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -11 2 0.0645
5 1 -8 0.0917
-5 -3 8 0.1157
-4 -3 8 0.1247
4 -4 -8 0.1069
-1 -12 1 0.0587
3 -7 -7 0.1107
-3 -11 0 0.0523
-4 -9 4 0.0858
1 -4 -9 0.1056
1 -3 -9 0.1047
-4 -10 1 0.0559
-2 -2 -9 0.1014
-6 -6 1 0.0413
-5 -2 -6 0.0740
-7 -4 1 0.0342
-7 -1 -2 0.0413
7 4 -2 0.0625
-7 -4 2 0.0386
-8 2 1 0.0202
-7 4 -2 0.0348
7 2 -5 0.0755
-7 -2 5 0.0648
-6 6 0 0.0226
-7 2 5 0.0577
-4 10 -1 0.0357
-5 7 6 0.0934
-2 11 0 0.0433
0 6 8 0.1228
3 11 0 0.0515
4 10 -3 0.0480
3 11 1 0.0571
4 5 7 0.1111
5 8 1 0.0548
5 8 -3 0.0553
7 6 0 0.0534
6 4 4 0.0847
7 1 3 0.0774
7 3 0 0.0566
8 -2 -2 0.0631
7 -5 1 0.0733
7 -6 -3 0.0755

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0257 -11.0472 1.7453 0.1996 0.8317 -0.5181
5.3662 0.9163 -7.7364 0.1110 0.4667 0.8774
-4.7999 -3.1168 7.8607 -0.0675 -0.2853 -0.9561
-4.1932 -3.4809 8.2332 0.0200 -0.2417 -0.9702
4.4551 -3.9957 -7.8710 -0.0622 0.7772 0.6262
-1.2213 -11.5669 1.0375 -0.2165 0.7310 -0.6471
2.7687 -6.8240 -7.4909 -0.2623 0.8823 0.3907
-2.7365 -10.9679 0.0116 -0.4450 0.6476 -0.6185
-3.5633 -9.3033 4.4194 -0.2307 0.3366 -0.9129
1.4761 -4.2558 -9.0057 -0.4726 0.6859 0.5534
0.5315 -2.8849 -9.3632 -0.5841 0.5529 0.5943
-4.0417 -9.9384 1.4792 -0.4830 0.4586 -0.7459
-1.6663 -2.1706 -8.8921 -0.7906 0.3760 0.4834
-6.4461 -6.3273 0.9764 -0.7389 0.0975 -0.6668
-4.8887 -2.2061 -6.2879 -0.9830 0.1286 0.1308
-7.2688 -3.6659 1.2711 -0.7781 -0.1440 -0.6114
-7.0126 -1.2220 -2.4649 -0.9605 -0.1784 -0.2136
7.1015 4.2023 -2.2317 0.7039 0.1302 0.6983
-7.1255 -4.1435 2.1229 -0.7129 -0.1318 -0.6888
-7.5832 1.5400 1.0361 -0.7623 -0.5241 -0.3797
-6.8346 3.9474 -1.6686 -0.8233 -0.5665 -0.0359
7.0366 2.1280 -4.5783 0.5181 0.3555 0.7779
-7.0498 -2.0960 4.5503 -0.5210 -0.3575 -0.7751
-6.3604 6.4784 0.3440 -0.6075 -0.7927 -0.0506
-7.1148 1.6660 4.5162 -0.4827 -0.6287 -0.6097
-3.6930 10.2085 -0.5079 -0.3167 -0.8973 0.3076
-4.5107 6.9984 6.0447 -0.0243 -0.9324 -0.3607
-1.6716 11.4826 0.2836 -0.0229 -0.9145 0.4039
0.1806 6.4508 7.9845 0.6198 -0.7253 -0.2997
3.2788 10.5838 0.1923 0.5141 -0.6000 0.6129
3.7373 9.9703 -2.6254 0.3750 -0.4369 0.8176
3.0697 10.5844 1.0981 0.5494 -0.6414 0.5355
3.6445 5.4172 6.5376 0.9007 -0.4290 -0.0685
5.2660 8.2489 0.8414 0.7490 -0.3560 0.5588
5.1561 8.2676 -3.0714 0.4833 -0.2291 0.8450
6.5142 5.8968 0.3166 0.8248 -0.1075 0.5550
5.8816 3.8870 4.2107 0.9809 -0.1283 0.1462
6.9172 0.9696 2.7994 0.9683 0.1803 0.1729
7.3403 3.1135 -0.3691 0.8375 0.1563 0.5236
7.5102 -2.1713 -1.8501 0.6934 0.5934 0.4087
6.6185 -5.0824 1.2884 0.7600 0.6499 0.0035
6.6457 -5.5507 -2.6577 0.5013 0.8196 0.2773

#

_oxdiff_exptl_absorpt_empirical_full_min 0.658
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1119683000
_diffrn_orient_matrix_UB_12      0.0127086000
_diffrn_orient_matrix_UB_13      0.0648236000
_diffrn_orient_matrix_UB_21      0.0499187000
_diffrn_orient_matrix_UB_22      -0.0715346000
_diffrn_orient_matrix_UB_23      -0.0341725000
_diffrn_orient_matrix_UB_31      0.0488760000
_diffrn_orient_matrix_UB_32      0.0441211000
_diffrn_orient_matrix_UB_33      -0.0742877000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00   5.00   0.50    0.40    --  -47.28  79.00 161.00  150
  2  ω     34.00  94.00   0.50    0.40    --   47.28-125.00 -60.00  120
  3  ω     95.00 177.00   0.50    1.60    --  105.91  30.00  90.00  164
  4  ω     96.00 175.00   0.50    1.60    --  105.91  45.00 120.00  158
  5  ω    115.00 140.00   0.50    1.60    --  105.91  79.00 161.00   50
  6  ω    -21.00  28.00   0.50    0.40    --  -47.28  19.00 -90.00   98
  7  ω      2.00  37.00   0.50    0.40    --   47.28 -79.00  38.00   70
  8  ω     38.00  71.00   0.50    1.60    --  105.91 -61.00 120.00   66
  9  ω     34.00  60.00   0.50    1.60    --  105.91 -61.00  60.00   52
 10  ω     35.00 125.00   0.50    1.60    --  105.91 -79.00  38.00  180
 11  ω     41.00  71.00   0.50    1.60    --  105.91 -61.00-180.00   60
 12  ω     39.00  70.00   0.50    1.60    --  105.91 -61.00 -60.00   62
 13  ω     34.00  74.00   0.50    1.60    --  105.91 -61.00 -30.00   80
 14  ω    -78.00 -52.00   0.50    1.60    --  -91.75  79.00 161.00   52
 15  ω    -46.00 -21.00   0.50    1.60    --  -91.75  45.00  90.00   50
 16  ω    -46.00 -21.00   0.50    1.60    --  -91.75  45.00 -30.00   50
 17  ω    -48.00 -23.00   0.50    1.60    --  -91.75  45.00 -60.00   50
 18  ω    -56.00 -20.00   0.50    1.60    --  -91.75  61.00-150.00   72
 19  ω    -81.00 -34.00   0.50    1.60    --  -91.75 125.00-150.00   94
 20  ω    -99.00 -69.00   0.50    1.60    --  -91.75 -77.00 120.00   60
 21  ω   -137.00-112.00   0.50    1.60    --  -91.75 -77.00 120.00   50
 22  ω   -115.00 -88.00   0.50    0.40    --  -47.28-125.00 120.00   54
 23  ω   -161.00 -80.00   0.50    1.60    --  -91.75 -79.00  38.00  162
 24  ω   -100.00 -74.00   0.50    0.40    --  -47.28-125.00-180.00   52
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C36 H56 N3 O3 P Si'






####################################################################### 
# 
# 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_FK-629B_a
_database_code_depnum_ccdc_archive 'CCDC 2350311'
loop_
_audit_author_name
_audit_author_address
'Viktoria H. Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H63 N2 O3 P S Si, C6 H6'
_chemical_formula_sum            'C47 H69 N2 O3 P S Si'
_chemical_formula_weight         801.16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

#

_cell_length_a                   10.2796(2)
_cell_length_b                   12.9114(2)
_cell_length_c                   18.3044(2)
_cell_angle_alpha                74.2670(10)
_cell_angle_beta                 77.1070(10)
_cell_angle_gamma                69.783(2)
_cell_volume                     2171.70(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52754
_cell_measurement_theta_min      2.5660
_cell_measurement_theta_max      76.6090
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    1.598
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            71149
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_full        67.080
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7735
_reflns_number_gt                7452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0420P)²+0.9745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7735
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
S1 S 0.43585(3) 0.87957(2) 0.67710(2) 0.01582(8) Uani 1 1 d . . . . .
P1 P 0.51059(3) 0.65855(3) 0.62962(2) 0.01312(8) Uani 1 1 d . . . . .
Si1 Si 0.45516(3) 0.66546(3) 0.80421(2) 0.01463(9) Uani 1 1 d . . . . .
O1 O 0.37936(10) 0.92562(8) 0.60505(5) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.35330(9) 0.92565(8) 0.74264(5) 0.0211(2) Uani 1 1 d . . . . .
O3 O 0.47901(9) 0.53672(8) 0.82236(5) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.30731(11) 0.74716(9) 0.86621(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.52755(11) 0.71552(9) 0.86671(6) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.47623(13) 0.73586(10) 0.70141(7) 0.0151(2) Uani 1 1 d . . . . .
C10 C 0.76552(13) 0.50533(11) 0.68179(8) 0.0181(3) Uani 1 1 d . . . . .
H10A H 0.831411 0.515686 0.633862 0.022 Uiso 1 1 calc R U . . .
H10B H 0.754711 0.564634 0.709398 0.022 Uiso 1 1 calc R U . . .
C11 C 0.82304(14) 0.38875(11) 0.73174(8) 0.0212(3) Uani 1 1 d . . . . .
H11A H 0.758638 0.379953 0.780463 0.025 Uiso 1 1 calc R U . . .
H11B H 0.915243 0.381324 0.744127 0.025 Uiso 1 1 calc R U . . .
C12 C 0.83895(14) 0.29613(11) 0.68986(8) 0.0218(3) Uani 1 1 d . . . . .
H12A H 0.913626 0.298432 0.645236 0.026 Uiso 1 1 calc R U . . .
H12B H 0.868023 0.221459 0.724827 0.026 Uiso 1 1 calc R U . . .
C13 C 0.70284(14) 0.30966(11) 0.66217(8) 0.0229(3) Uani 1 1 d . . . . .
H13A H 0.632532 0.294772 0.707079 0.027 Uiso 1 1 calc R U . . .
H13B H 0.720739 0.253356 0.630759 0.027 Uiso 1 1 calc R U . . .
C14 C 0.64405(14) 0.42859(11) 0.61448(8) 0.0194(3) Uani 1 1 d . . . . .
H14A H 0.553582 0.436343 0.599777 0.023 Uiso 1 1 calc R U . . .
H14B H 0.710050 0.441854 0.567057 0.023 Uiso 1 1 calc R U . . .
C15 C 0.35322(12) 0.63619(10) 0.61211(7) 0.0157(3) Uani 1 1 d . . . . .
H15 H 0.382528 0.597083 0.568159 0.019 Uiso 1 1 calc R U . . .
C16 C 0.29227(13) 0.55951(11) 0.68074(8) 0.0186(3) Uani 1 1 d . . . . .
H16A H 0.362916 0.484382 0.691377 0.022 Uiso 1 1 calc R U . . .
H16B H 0.269879 0.592323 0.726712 0.022 Uiso 1 1 calc R U . . .
C17 C 0.15930(14) 0.54603(12) 0.66485(8) 0.0241(3) Uani 1 1 d . . . . .
H17A H 0.184328 0.504093 0.623213 0.029 Uiso 1 1 calc R U . . .
H17B H 0.118493 0.501048 0.711413 0.029 Uiso 1 1 calc R U . . .
C2 C 0.59047(13) 0.92111(10) 0.66123(7) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.05013(14) 0.65964(13) 0.64184(9) 0.0256(3) Uani 1 1 d . . . . .
H18A H -0.032149 0.647378 0.630019 0.031 Uiso 1 1 calc R U . . .
H18B H 0.018452 0.699122 0.685038 0.031 Uiso 1 1 calc R U . . .
C19 C 0.11178(14) 0.73236(12) 0.57186(8) 0.0221(3) Uani 1 1 d . . . . .
H19A H 0.040821 0.806617 0.558513 0.026 Uiso 1 1 calc R U . . .
H19B H 0.136919 0.695386 0.527657 0.026 Uiso 1 1 calc R U . . .
C20 C 0.24230(13) 0.74975(11) 0.58751(8) 0.0187(3) Uani 1 1 d . . . . .
H20A H 0.215335 0.793102 0.628474 0.022 Uiso 1 1 calc R U . . .
H20B H 0.282798 0.794309 0.540581 0.022 Uiso 1 1 calc R U . . .
C21 C 0.58624(13) 0.72669(10) 0.53507(7) 0.0155(2) Uani 1 1 d . . . . .
H21 H 0.533023 0.809016 0.527041 0.019 Uiso 1 1 calc R U . . .
C22 C 0.57114(14) 0.68448(12) 0.46738(7) 0.0194(3) Uani 1 1 d . . . . .
H22A H 0.622439 0.602862 0.473134 0.023 Uiso 1 1 calc R U . . .
H22B H 0.471069 0.694744 0.467596 0.023 Uiso 1 1 calc R U . . .
C23 C 0.62909(14) 0.74920(12) 0.39113(8) 0.0225(3) Uani 1 1 d . . . . .
H23A H 0.624382 0.716758 0.348943 0.027 Uiso 1 1 calc R U . . .
H23B H 0.569509 0.828987 0.382553 0.027 Uiso 1 1 calc R U . . .
C24 C 0.78029(14) 0.74507(12) 0.38870(8) 0.0218(3) Uani 1 1 d . . . . .
H24A H 0.842474 0.666715 0.389846 0.026 Uiso 1 1 calc R U . . .
H24B H 0.809877 0.793541 0.340274 0.026 Uiso 1 1 calc R U . . .
C25 C 0.79468(14) 0.78544(11) 0.45661(7) 0.0198(3) Uani 1 1 d . . . . .
H25A H 0.740517 0.866309 0.452451 0.024 Uiso 1 1 calc R U . . .
H25B H 0.894270 0.777520 0.455752 0.024 Uiso 1 1 calc R U . . .
C26 C 0.74113(13) 0.71673(11) 0.53219(7) 0.0167(3) Uani 1 1 d . . . . .
H26A H 0.750732 0.744381 0.575547 0.020 Uiso 1 1 calc R U . . .
H26B H 0.798476 0.636436 0.537540 0.020 Uiso 1 1 calc R U . . .
C27 C 0.39733(13) 0.76044(10) 0.90186(7) 0.0163(3) Uani 1 1 d . . . . .
C28 C 0.36373(13) 0.82113(11) 0.96541(7) 0.0179(3) Uani 1 1 d . . . . .
C29 C 0.36184(14) 0.93373(12) 0.94546(8) 0.0220(3) Uani 1 1 d . . . . .
H29 H 0.380917 0.968459 0.893085 0.026 Uiso 1 1 calc R U . . .
C30 C 0.33229(15) 0.99512(12) 1.00165(9) 0.0264(3) Uani 1 1 d . . . . .
H30 H 0.329153 1.072283 0.987917 0.032 Uiso 1 1 calc R U . . .
C31 C 0.30734(15) 0.94347(13) 1.07794(9) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.288460 0.985011 1.116729 0.034 Uiso 1 1 calc R U . . .
C32 C 0.30978(16) 0.83162(13) 1.09798(8) 0.0282(3) Uani 1 1 d . . . . .
H32 H 0.292498 0.796826 1.150504 0.034 Uiso 1 1 calc R U . . .
C33 C 0.33732(14) 0.76967(12) 1.04188(8) 0.0231(3) Uani 1 1 d . . . . .
H33 H 0.338033 0.693058 1.055744 0.028 Uiso 1 1 calc R U . . .
C34 C 0.15142(13) 0.79270(12) 0.87650(8) 0.0210(3) Uani 1 1 d . . . . .
C35 C 0.10573(15) 0.76433(15) 0.81275(9) 0.0332(4) Uani 1 1 d . . . . .
H35A H 0.143791 0.802713 0.762918 0.050 Uiso 1 1 calc R U . . .
H35B H 0.003216 0.789477 0.818003 0.050 Uiso 1 1 calc R U . . .
H35C H 0.140730 0.682512 0.816254 0.050 Uiso 1 1 calc R U . . .
C36 C 0.09728(15) 0.92032(13) 0.87034(10) 0.0335(4) Uani 1 1 d . . . . .
H36A H 0.141832 0.957773 0.822261 0.050 Uiso 1 1 calc R U . . .
H36B H 0.119721 0.938523 0.913745 0.050 Uiso 1 1 calc R U . . .
H36C H -0.004474 0.946582 0.871044 0.050 Uiso 1 1 calc R U . . .
C37 C 0.09123(15) 0.73337(15) 0.95372(9) 0.0328(4) Uani 1 1 d . . . . .
H37A H -0.011302 0.761453 0.959602 0.049 Uiso 1 1 calc R U . . .
H37B H 0.123874 0.748649 0.994944 0.049 Uiso 1 1 calc R U . . .
H37C H 0.122383 0.651801 0.956324 0.049 Uiso 1 1 calc R U . . .
C38 C 0.65914(13) 0.66651(11) 0.90206(8) 0.0182(3) Uani 1 1 d . . . . .
C39 C 0.69255(14) 0.75313(12) 0.93162(8) 0.0218(3) Uani 1 1 d . . . . .
H39A H 0.692529 0.819968 0.890427 0.033 Uiso 1 1 calc R U . . .
H39B H 0.785000 0.719892 0.948523 0.033 Uiso 1 1 calc R U . . .
H39C H 0.621525 0.775044 0.974865 0.033 Uiso 1 1 calc R U . . .
C40 C 0.64885(15) 0.56517(12) 0.96729(8) 0.0260(3) Uani 1 1 d . . . . .
H40A H 0.620944 0.512625 0.948748 0.039 Uiso 1 1 calc R U . . .
H40B H 0.578883 0.591254 1.009765 0.039 Uiso 1 1 calc R U . . .
H40C H 0.740133 0.526705 0.985120 0.039 Uiso 1 1 calc R U . . .
C41 C 0.77606(14) 0.62591(13) 0.83900(8) 0.0250(3) Uani 1 1 d . . . . .
H41A H 0.761455 0.563459 0.824517 0.037 Uiso 1 1 calc R U . . .
H41B H 0.866561 0.599982 0.857758 0.037 Uiso 1 1 calc R U . . .
H41C H 0.775308 0.688208 0.794192 0.037 Uiso 1 1 calc R U . . .
C42 C 0.3376(2) 0.33036(17) 0.84273(10) 0.0464(5) Uani 1 1 d . . . . .
H42 H 0.409016 0.360821 0.843604 0.056 Uiso 1 1 calc R U . . .
C43 C 0.37049(19) 0.23376(16) 0.81526(9) 0.0391(4) Uani 1 1 d . . . . .
H43 H 0.465192 0.197261 0.797243 0.047 Uiso 1 1 calc R U . . .
C44 C 0.26690(18) 0.18966(14) 0.81374(9) 0.0351(4) Uani 1 1 d . . . . .
H44 H 0.290334 0.123704 0.793885 0.042 Uiso 1 1 calc R U . . .
C45 C 0.12989(18) 0.24070(15) 0.84083(10) 0.0377(4) Uani 1 1 d . . . . .
H45 H 0.059169 0.209135 0.840518 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0949(2) 0.33709(16) 0.86832(10) 0.0453(4) Uani 1 1 d . . . . .
H46 H 0.000136 0.372630 0.886770 0.054 Uiso 1 1 calc R U . . .
C47 C 0.1993(3) 0.38263(16) 0.86906(10) 0.0514(5) Uani 1 1 d . . . . .
H47 H 0.175427 0.449721 0.887673 0.062 Uiso 1 1 calc R U . . .
C3 C 0.64969(14) 0.96108(11) 0.58757(8) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.609068 0.965890 0.544487 0.024 Uiso 1 1 calc R U . . .
C4 C 0.76914(14) 0.99406(11) 0.57737(8) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.810241 1.020123 0.526832 0.027 Uiso 1 1 calc R U . . .
C5 C 0.82983(14) 0.98981(11) 0.63937(8) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.76618(15) 0.95235(12) 0.71289(8) 0.0246(3) Uani 1 1 d . . . . .
H6 H 0.804373 0.950302 0.756164 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64813(14) 0.91806(12) 0.72392(8) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.606570 0.892421 0.774430 0.027 Uiso 1 1 calc R U . . .
C8 C 0.96018(15) 1.02453(12) 0.62754(9) 0.0285(3) Uani 1 1 d . . . . .
H8A H 1.041562 0.965412 0.609749 0.043 Uiso 1 1 calc R U . . .
H8B H 0.973081 1.035397 0.676100 0.043 Uiso 1 1 calc R U . . .
H8C H 0.950567 1.095330 0.589094 0.043 Uiso 1 1 calc R U . . .
C9 C 0.62293(13) 0.51540(10) 0.66280(7) 0.0153(2) Uani 1 1 d . . . . .
H9 H 0.5683(17) 0.4951(13) 0.7118(10) 0.023 Uiso 1 1 d . 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
S1 O2 1.4481(9) . ?
S1 O1 1.4518(10) . ?
S1 C1 1.7075(12) . ?
S1 C2 1.7880(13) . ?
P1 C1 1.7631(12) . ?
P1 C9 1.8296(12) . ?
P1 C15 1.8458(12) . ?
P1 C21 1.8494(13) . ?
Si1 O3 1.5455(9) . ?
Si1 N2 1.8421(11) . ?
Si1 C1 1.8550(13) . ?
Si1 N1 1.8660(11) . ?
Si1 C27 2.2941(13) . ?
N1 C27 1.3235(17) . ?
N1 C34 1.4910(16) . ?
N2 C27 1.3504(16) . ?
N2 C38 1.4920(16) . ?
C10 C11 1.5268(18) . ?
C10 C9 1.5353(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5332(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.5312(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5336(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C9 1.5394(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5342(17) . ?
C15 C20 1.5389(17) . ?
C15 H15 1.0000 . ?
C16 C17 1.5338(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C2 C3 1.3887(19) . ?
C2 C7 1.3901(19) . ?
C18 C19 1.523(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5320(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5384(17) . ?
C21 C26 1.5425(17) . ?
C21 H21 1.0000 . ?
C22 C23 1.5304(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5277(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5250(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5284(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.4880(18) . ?
C28 C33 1.3876(19) . ?
C28 C29 1.3940(19) . ?
C29 C30 1.384(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.520(2) . ?
C34 C37 1.522(2) . ?
C34 C36 1.527(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.5249(18) . ?
C38 C39 1.5291(18) . ?
C38 C40 1.5300(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.377(3) . ?
C42 C47 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 C8 1.5088(19) . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.968(17) . ?

#

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
O2 S1 O1 117.00(6) . . ?
O2 S1 C1 108.82(6) . . ?
O1 S1 C1 111.74(6) . . ?
O2 S1 C2 103.41(6) . . ?
O1 S1 C2 104.98(6) . . ?
C1 S1 C2 110.42(6) . . ?
C1 P1 C9 108.69(6) . . ?
C1 P1 C15 113.53(6) . . ?
C9 P1 C15 103.70(6) . . ?
C1 P1 C21 113.50(6) . . ?
C9 P1 C21 111.74(6) . . ?
C15 P1 C21 105.26(6) . . ?
O3 Si1 N2 115.47(5) . . ?
O3 Si1 C1 116.68(5) . . ?
N2 Si1 C1 114.68(5) . . ?
O3 Si1 N1 115.77(5) . . ?
N2 Si1 N1 71.21(5) . . ?
C1 Si1 N1 115.13(5) . . ?
O3 Si1 C27 120.26(5) . . ?
N2 Si1 C27 36.06(5) . . ?
C1 Si1 C27 123.06(5) . . ?
N1 Si1 C27 35.23(5) . . ?
C27 N1 C34 129.22(11) . . ?
C27 N1 Si1 90.34(8) . . ?
C34 N1 Si1 140.33(9) . . ?
C27 N2 C38 126.74(11) . . ?
C27 N2 Si1 90.53(8) . . ?
C38 N2 Si1 132.23(8) . . ?
S1 C1 P1 119.85(7) . . ?
S1 C1 Si1 119.07(7) . . ?
P1 C1 Si1 120.34(7) . . ?
C11 C10 C9 108.97(10) . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 110.37(11) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 112.22(11) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 111.63(11) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 108.70(11) . . ?
C13 C14 H14A 109.9 . . ?
C9 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C9 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C20 111.53(10) . . ?
C16 C15 P1 112.68(9) . . ?
C20 C15 P1 110.87(9) . . ?
C16 C15 H15 107.1 . . ?
C20 C15 H15 107.1 . . ?
P1 C15 H15 107.1 . . ?
C17 C16 C15 111.05(11) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 112.12(11) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C3 C2 C7 119.71(12) . . ?
C3 C2 S1 120.98(10) . . ?
C7 C2 S1 119.25(10) . . ?
C19 C18 C17 110.33(11) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 110.85(11) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C15 111.38(11) . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 109.49(10) . . ?
C22 C21 P1 113.96(9) . . ?
C26 C21 P1 112.46(9) . . ?
C22 C21 H21 106.8 . . ?
C26 C21 H21 106.8 . . ?
P1 C21 H21 106.8 . . ?
C23 C22 C21 110.74(11) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.68(11) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 110.86(11) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.62(11) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C21 110.79(10) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N1 C27 N2 107.68(11) . . ?
N1 C27 C28 127.05(11) . . ?
N2 C27 C28 125.13(11) . . ?
N1 C27 Si1 54.43(6) . . ?
N2 C27 Si1 53.41(6) . . ?
C28 C27 Si1 178.52(9) . . ?
C33 C28 C29 120.10(12) . . ?
C33 C28 C27 122.75(12) . . ?
C29 C28 C27 117.15(12) . . ?
C30 C29 C28 120.27(13) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.62(13) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.28(13) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.55(14) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.18(13) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N1 C34 C35 105.81(11) . . ?
N1 C34 C37 109.57(11) . . ?
C35 C34 C37 109.18(12) . . ?
N1 C34 C36 113.21(11) . . ?
C35 C34 C36 109.14(13) . . ?
C37 C34 C36 109.80(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C41 106.18(10) . . ?
N2 C38 C39 112.45(10) . . ?
C41 C38 C39 109.18(11) . . ?
N2 C38 C40 109.97(10) . . ?
C41 C38 C40 108.92(11) . . ?
C39 C38 C40 110.02(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 119.30(17) . . ?
C43 C42 H42 120.4 . . ?
C47 C42 H42 120.4 . . ?
C42 C43 C44 120.41(18) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 120.28(17) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.18(17) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.65(18) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 120.17(17) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C2 C3 C4 119.45(13) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.67(13) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 117.83(12) . . ?
C4 C5 C8 121.17(13) . . ?
C6 C5 C8 121.01(13) . . ?
C7 C6 C5 121.15(13) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.15(13) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 108.96(10) . . ?
C10 C9 P1 116.39(9) . . ?
C14 C9 P1 116.56(9) . . ?
C10 C9 H9 105.3(9) . . ?
C14 C9 H9 108.8(9) . . ?
P1 C9 H9 99.6(9) . . ?

#

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.048
######### additional information out of the cif_od #######  
_audit_creation_date             2023-07-10
_cell_oxdiff_length_a            10.27963(16)
_cell_oxdiff_length_b            12.9114(2)
_cell_oxdiff_length_c            18.3044(2)
_cell_oxdiff_angle_alpha         74.2670(13)
_cell_oxdiff_angle_beta          77.1074(13)
_cell_oxdiff_angle_gamma         69.7828(15)
_cell_oxdiff_volume              2171.70(6)
_cell_oxdiff_measurement_reflns_used 52754
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -11 0.1099
5 -1 -5 0.1463
6 0 0 0.1591
5 1 10 0.1764
0 2 12 0.1468
-6 0 0 0.2102
-6 0 -3 0.2212
5 5 -5 0.1140
4 6 10 0.1868
0 1 12 0.1480
-5 -6 3 0.2256
-6 -6 -1 0.2351
2 4 12 0.1592
1 5 -7 0.0301
1 5 11 0.1380
-2 -8 1 0.1173
0 3 -9 0.0574
0 -2 10 0.1485
-1 5 -6 0.0489
0 6 8 0.1090
1 -7 1 0.1018
4 -4 4 0.1202

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1700 -1.9758 -11.4963 -0.0336 -0.1334 -0.9905
4.8974 -1.1779 -5.1274 -0.1983 -0.8233 -0.5318
6.0972 -0.3767 -0.0092 -0.2318 -0.9660 -0.1147
4.6177 1.3849 9.7628 -0.1525 -0.6411 0.7522
-0.1285 1.9766 11.5157 0.0321 0.1270 0.9914
-6.1019 0.3703 -0.0303 0.2319 0.9663 0.1114
-6.2512 -0.1455 -3.1011 0.2304 0.9615 -0.1495
4.5309 4.7665 -4.5919 0.5698 -0.6679 -0.4787
4.0535 5.6610 9.8510 0.4150 -0.4839 0.7705
-0.1096 1.0245 11.5027 -0.0912 0.1089 0.9899
-5.0319 -5.5440 2.5968 -0.6158 0.7214 0.3167
-5.5221 -6.4711 -1.0194 -0.6495 0.7602 0.0153
2.1155 3.6100 11.6927 0.1720 -0.1992 0.9647
0.8826 5.1699 -7.0087 0.7793 -0.1030 -0.6181
1.2906 5.0510 10.9460 0.3977 -0.0514 0.9161
-1.5795 -7.8707 0.8698 -0.9861 0.1297 0.1038
0.4072 3.1147 -9.3967 0.5753 -0.0763 -0.8144
-0.2275 -2.3113 10.0729 -0.4903 0.0652 0.8691
-1.2927 5.2388 -6.0246 0.8342 0.2470 -0.4930
-0.2662 6.3507 8.3411 0.6637 0.1972 0.7215
1.1404 -6.9876 1.0141 -0.9567 -0.2836 0.0655
4.2546 -3.5338 4.0175 -0.6635 -0.6995 0.2654

#

_oxdiff_exptl_absorpt_empirical_full_min 0.736
_oxdiff_exptl_absorpt_empirical_full_max 1.696
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300754000
_diffrn_orient_matrix_UB_12      0.1291454000
_diffrn_orient_matrix_UB_13      -0.0197167000
_diffrn_orient_matrix_UB_21      -0.1574384000
_diffrn_orient_matrix_UB_22      0.0158444000
_diffrn_orient_matrix_UB_23      0.0065531000
_diffrn_orient_matrix_UB_31      -0.0186799000
_diffrn_orient_matrix_UB_32      0.0000448000
_diffrn_orient_matrix_UB_33      0.0858732000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  61.00   0.50    0.05    --   47.28  18.00  66.00   54
  2  ω     62.00  88.00   0.50    0.05    --   47.28  77.00  60.00   52
  3  ω     26.00  52.00   0.50    0.05    --   47.28  77.00  60.00   52
  4  ω     90.00 116.00   0.50    0.05    --   47.28  18.00  66.00   52
  5  ω     25.00  51.00   0.50    0.05    --   47.28  77.00 -30.00   52
  6  ω     36.00  63.00   0.50    0.05    --   47.28  19.00-180.00   54
  7  ω     14.00  39.00   0.50    0.05    --   42.00  89.00 104.25   50
  8  ω    -10.00  22.00   0.50    0.05    --   22.00  97.00 133.87   64
  9  ω      9.00  40.00   0.50    0.05    --   38.00  91.00  28.81   62
 10  ω    -28.00  -3.00   0.50    0.05    --   10.00 107.00 -18.52   50
 11  ω     -4.00  21.00   0.50    0.05    --   26.00  98.00-105.65   50
 12  ω    -15.00  24.00   0.50    0.05    --   18.00  98.00 -85.27   78
 13  ω     17.00  42.00   0.50    0.05    --   46.00  90.00-146.90   50
 14  ω     17.00  42.00   0.50    0.05    --   46.00  90.00 -11.99   50
 15  ω     13.00  38.00   0.50    0.05    --   42.00  90.00 151.81   50
 16  ω     62.00  88.00   0.50    0.05    --   54.00  77.00  93.06   52
 17  ω     35.00  71.00   0.50    0.05    --   58.00  77.00 162.04   72
 18  ω     32.00  58.00   0.50    0.05    --   54.00  77.00  93.06   52
 19  ω     43.00  68.00   0.50    0.05    --   66.00  77.00  47.35   50
 20  ω     35.00  60.00   0.50    0.05    --   58.00  77.00  -3.43   50
 21  ω     83.00 109.00   0.50    0.05    --   58.00  77.00  -3.43   52
 22  ω     99.00 135.00   0.50    0.05    --   62.00  76.00-104.37   72
 23  ω     35.00  61.00   0.50    0.05    --   58.00  77.00-117.88   52
 24  ω     40.00  66.00   0.50    0.05    --   62.00  76.00-104.37   52
 25  ω     43.00  69.00   0.50    0.05    --   66.00  77.00 -66.84   52
 26  ω     36.00  62.00   0.50    0.05    --   58.00  76.00 -23.42   52
 27  ω     48.00  73.00   0.50    0.05    --   70.00  76.00 -25.00   50
 28  ω    101.00 126.00   0.50    0.05    --   58.00  75.00 -75.17   50
 29  ω     36.00  74.00   0.50    0.05    --   58.00  75.00 -75.17   76
 30  ω     32.00  57.00   0.50    0.05    --   54.00  75.00-132.79   50
 31  ω     43.00  75.00   0.50    0.05    --   62.00  72.00  19.79   64
 32  ω     40.00  66.00   0.50    0.05    --   62.00  75.00  41.87   52
 33  ω     48.00  74.00   0.50    0.05    --   70.00  76.00  58.39   52
 34  ω     36.00  62.00   0.50    0.05    --   58.00  76.00 127.22   52
 35  ω     41.00  66.00   0.50    0.05    --   62.00  73.00  98.60   50
 36  ω    130.00 171.00   0.50    0.20    --  105.91  18.00  66.00   82
 37  ω     76.00 107.00   0.50    0.20    --  105.91 -77.00 -90.00   62
 38  ω     42.00  73.00   0.50    0.20    --  105.91 -61.00-180.00   62
 39  ω    -19.00   6.00   0.50    0.05    --   47.28 -18.00-102.00   50
 40  ω     40.00  65.00   0.50    0.20    --  105.91 -61.00  60.00   50
 41  ω     33.00  62.00   0.50    0.20    --  105.91 -77.00 -90.00   58
 42  ω     77.00 104.00   0.50    0.20    --  105.91 -94.00 -90.00   54
 43  ω     82.00 111.00   0.50    0.20    --  105.91-125.00-120.00   58
 44  ω     39.00 112.00   0.50    0.20    --  105.91-125.00-150.00  146
 45  ω     49.00  75.00   0.50    0.20    --  105.91-125.00-120.00   52
 46  ω     49.00 105.00   0.50    0.20    --  105.91-125.00-180.00  112
 47  ω     33.00  66.00   0.50    0.20    --  105.91 -94.00 -90.00   66
 48  ω     34.00  80.00   0.50    0.05    --   47.28-125.00 -90.00   92
 49  ω     45.00 104.00   0.50    0.20    --  105.91 -94.00-120.00  118
 50  ω     33.00 105.00   0.50    0.20    --  105.91 -94.00 -30.00  144
 51  ω     33.00 104.00   0.50    0.20    --  105.91 -94.00  30.00  142
 52  ω     73.00 106.00   0.50    0.20    --  105.91 -94.00  60.00   66
 53  ω     36.00  70.00   0.50    0.20    --  105.91 -94.00  60.00   68
 54  ω     33.00  79.00   0.50    0.20    --  105.91 -94.00 120.00   92
 55  ω    -23.00  21.00   0.50    0.05    --  -47.28  18.00  66.00   88
 56  ω    -62.00 -11.00   0.50    0.05    --  -47.28  57.00 120.00  102
 57  ω     -7.00  18.00   0.50    0.05    --  -47.28  57.00 120.00   50
 58  ω    -68.00 -31.00   0.50    0.20    --  -91.75  61.00  30.00   74
 59  ω    -48.00 -23.00   0.50    0.20    --  -91.75  45.00 -30.00   50
 60  ω    -92.00 -35.00   0.50    0.05    --  -47.28 -18.00-102.00  114
 61  ω    -86.00 -17.00   0.50    0.05    --  -47.28 125.00-150.00  138
 62  ω    -58.00 -32.00   0.50    0.05    --  -54.00 -77.00  85.47   52
 63  ω   -161.00 -71.00   0.50    0.20    --  -91.75 -77.00   0.00  180
 64  ω   -146.00 -69.00   0.50    0.20    --  -91.75 -77.00  60.00  154
 65  ω   -106.00 -80.00   0.50    0.05    --  -54.00 -77.00  85.47   52
 66  ω   -104.00 -69.00   0.50    0.20    --  -91.75 -77.00 170.37   70
 67  ω   -157.00 -69.00   0.50    0.20    --  -91.75 -77.00 150.00  176
 68  ω   -115.00 -69.00   0.50    0.20    --  -91.75 -76.00 108.67   92
 69  ω    -94.00 -59.00   0.50    0.20    --  -82.00 -76.00 -13.78   70
 70  ω   -162.00 -69.00   0.50    0.20    --  -91.75 -76.00 -43.12  186
 71  ω   -140.00 -71.00   0.50    0.20    --  -91.75 -77.00-120.00  138
 72  ω   -103.00 -69.00   0.50    0.20    --  -91.75 -77.00 -90.00   68
 73  ω    -84.00 -59.00   0.50    0.20    --  -82.00 -76.00-172.58   50
 74  ω   -161.00 -71.00   0.50    0.20    --  -91.75 -75.00-135.03  180
 75  ω   -128.00 -70.00   0.50    0.20    --  -91.75 -75.00-149.24  116
 76  ω   -162.00-133.00   0.50    0.20    --  -90.00 -75.00 -14.97   58
 77  ω   -100.00 -68.00   0.50    0.20    --  -90.00 -75.00 -14.97   64
 78  ω   -105.00 -70.00   0.50    0.20    --  -91.75 -75.00  49.48   70
 79  ω    -79.00 -53.00   0.50    0.20    --  -74.00 -74.00 159.26   52
 80  ω    -86.00 -60.00   0.50    0.20    --  -82.00 -74.00 152.01   52
 81  ω   -158.00 -70.00   0.50    0.20    --  -91.75 -74.00 129.73  176
 82  ω   -163.00-112.00   0.50    0.20    --  -91.75 -75.00  49.48  102
 83  ω    -85.00 -60.00   0.50    0.20    --  -82.00 -74.00  14.38   50
 84  ω   -160.00-109.00   0.50    0.20    --  -91.75 -73.00 -62.44  102
 85  ω   -137.00-111.00   0.50    0.20    --  -74.00 -73.00-125.19   52
 86  ω    -82.00 -56.00   0.50    0.20    --  -78.00 -74.00-145.83   52
 87  ω    -78.00 -53.00   0.50    0.20    --  -74.00 -73.00-125.19   50
 88  ω    -79.00 -53.00   0.50    0.20    --  -74.00 -73.00 -67.92   52
 89  ω    -96.00 -71.00   0.50    0.20    --  -91.75 -73.00-175.88   50
 90  ω   -162.00-116.00   0.50    0.20    --  -91.75 -73.00-175.88   92
 91  ω   -103.00 -71.00   0.50    0.20    --  -91.75 -73.00 -62.44   64
 92  ω    -86.00 -61.00   0.50    0.20    --  -82.00 -72.00 -48.63   50
 93  ω    -96.00 -71.00   0.50    0.20    --  -91.75 -73.00   6.15   50
 94  ω   -153.00-110.00   0.50    0.20    --  -91.75 -73.00   6.15   86
 95  ω    -94.00 -62.00   0.50    0.20    --  -82.00 -72.00  67.92   64
 96  ω    -89.00 -61.00   0.50    0.20    --  -82.00 -72.00  76.71   56
 97  ω    -79.00 -45.00   0.50    0.05    --  -66.00 -72.00  79.85   68
 98  ω    -78.00 -51.00   0.50    0.20    --  -70.00 -73.00 167.90   54
 99  ω   -104.00 -62.00   0.50    0.20    --  -82.00 -72.00 105.62   84
100  ω   -119.00 -72.00   0.50    0.20    --  -91.75 -71.00  71.16   94
101  ω   -150.00 -73.00   0.50    0.20    --  -91.75 -71.00  35.21  154
102  ω   -140.00-113.00   0.50    0.20    --  -82.00 -71.00 -74.15   54
103  ω   -159.00 -74.00   0.50    0.20    --  -91.75 -72.00-163.06  170
104  ω   -161.00 -70.00   0.50    0.20    --  -90.00 -71.00-110.03  182
105  ω    -92.00 -62.00   0.50    0.20    --  -82.00 -71.00 -74.15   60
106  ω   -162.00 -71.00   0.50    0.20    --  -91.75 -71.00 -79.84  182
107  ω   -163.00 -72.00   0.50    0.20    --  -91.75 -70.00  92.22  182
108  ω   -141.00-115.00   0.50    0.20    --  -91.75 -71.00 152.37   52
109  ω   -101.00 -71.00   0.50    0.20    --  -91.75 -71.00 152.37   60
110  ω    -75.00 -46.00   0.50    0.05    --  -66.00 -70.00 172.79   58
111  ω    -74.00 -48.00   0.50    0.05    --  -66.00 -68.00 128.47   52
112  ω    -78.00 -52.00   0.50    0.20    --  -70.00 -67.00 115.79   52
113  ω    -82.00 -56.00   0.50    0.20    --  -74.00 -67.00 106.36   52
114  ω    -94.00 -64.00   0.50    0.20    --  -82.00 -65.00-110.39   60
115  ω   -123.00 -97.00   0.50    0.20    --  -91.75 -18.00-102.00   52
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C41 H63 N2 O3 P S Si'






####################################################################### 
# 
# 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_LH-477_a
_database_code_depnum_ccdc_archive 'CCDC 2366471'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 N5 P Si'
_chemical_formula_sum            'C48 H48 N5 P Si'
_chemical_formula_weight         753.97
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   20.4704(2)
_cell_length_b                   8.81830(10)
_cell_length_c                   23.8065(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.3050(10)
_cell_angle_gamma                90
_cell_volume                     4145.00(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    109(2)
_cell_measurement_reflns_used    21214
_cell_measurement_theta_min      2.6030
_cell_measurement_theta_max      76.5600
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      109(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31602
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_full        67.684
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7555
_reflns_number_gt                6812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0402P)²+1.7931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7555
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
P1 P 0.56381(2) 0.36639(4) 0.38945(2) 0.01781(9) Uani 1 1 d . . . . .
Si1 Si 0.53994(2) 0.31006(4) 0.25525(2) 0.01808(9) Uani 1 1 d . . . . .
N1 N 0.52823(6) 0.13503(12) 0.21167(5) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.59694(6) 0.31585(12) 0.20828(5) 0.0196(2) Uani 1 1 d . . . . .
N3 N 0.70028(7) 0.15201(17) 0.34300(6) 0.0376(3) Uani 1 1 d . . . . .
N4 N 0.47453(6) 0.42701(13) 0.24638(5) 0.0221(2) Uani 1 1 d . . . . .
N5 N 0.44783(6) 0.45954(13) 0.18800(5) 0.0209(2) Uani 1 1 d . . . . .
C4 C 0.60628(8) 0.65225(17) 0.37042(7) 0.0298(3) Uani 1 1 d . . . . .
H4 H 0.644204 0.600336 0.363748 0.036 Uiso 1 1 calc R U . . .
C5 C 0.60357(9) 0.80928(17) 0.36767(7) 0.0362(4) Uani 1 1 d . . . . .
H5 H 0.639816 0.865143 0.359761 0.043 Uiso 1 1 calc R U . . .
C1 C 0.58633(7) 0.28537(14) 0.33109(6) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.64917(7) 0.21311(15) 0.33951(6) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.55355(7) 0.57010(15) 0.38295(6) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.54783(9) 0.88387(17) 0.37651(7) 0.0372(4) Uani 1 1 d . . . . .
H6 H 0.545509 0.991326 0.373879 0.045 Uiso 1 1 calc R U . . .
C7 C 0.49535(9) 0.80404(17) 0.38915(7) 0.0349(4) Uani 1 1 d . . . . .
H7 H 0.457291 0.856677 0.395210 0.042 Uiso 1 1 calc R U . . .
C8 C 0.49826(8) 0.64596(16) 0.39301(6) 0.0271(3) Uani 1 1 d . . . . .
H8 H 0.462712 0.590833 0.402447 0.033 Uiso 1 1 calc R U . . .
C9 C 0.62904(7) 0.33773(15) 0.45679(6) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.64464(8) 0.45467(16) 0.49787(6) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.621137 0.548494 0.490338 0.033 Uiso 1 1 calc R U . . .
C11 C 0.69431(8) 0.43383(18) 0.54951(7) 0.0331(3) Uani 1 1 d . . . . .
H11 H 0.704475 0.513126 0.577480 0.040 Uiso 1 1 calc R U . . .
C12 C 0.72920(8) 0.29784(18) 0.56053(6) 0.0311(3) Uani 1 1 d . . . . .
H12 H 0.764443 0.285400 0.595296 0.037 Uiso 1 1 calc R U . . .
C13 C 0.71270(8) 0.18001(17) 0.52085(6) 0.0280(3) Uani 1 1 d . . . . .
H13 H 0.735795 0.085828 0.528968 0.034 Uiso 1 1 calc R U . . .
C14 C 0.66254(7) 0.19910(16) 0.46928(6) 0.0245(3) Uani 1 1 d . . . . .
H14 H 0.650976 0.117552 0.442403 0.029 Uiso 1 1 calc R U . . .
C15 C 0.48617(7) 0.29050(14) 0.40119(6) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.42629(7) 0.30267(16) 0.35665(6) 0.0236(3) Uani 1 1 d . . . . .
H16 H 0.426229 0.353977 0.321549 0.028 Uiso 1 1 calc R U . . .
C17 C 0.36692(7) 0.23964(17) 0.36382(7) 0.0282(3) Uani 1 1 d . . . . .
H17 H 0.326054 0.249004 0.333772 0.034 Uiso 1 1 calc R U . . .
C18 C 0.36706(8) 0.16292(17) 0.41477(7) 0.0294(3) Uani 1 1 d . . . . .
H18 H 0.326525 0.117832 0.419104 0.035 Uiso 1 1 calc R U . . .
C19 C 0.42598(8) 0.15197(18) 0.45918(7) 0.0303(3) Uani 1 1 d . . . . .
H19 H 0.425714 0.100480 0.494170 0.036 Uiso 1 1 calc R U . . .
C20 C 0.48567(7) 0.21610(16) 0.45281(6) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.526037 0.209275 0.483538 0.031 Uiso 1 1 calc R U . . .
C21 C 0.57365(7) 0.18337(15) 0.18401(6) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.59593(7) 0.10217(16) 0.13751(6) 0.0247(3) Uani 1 1 d . . . . .
C23 C 0.64620(8) -0.00738(18) 0.15356(8) 0.0352(4) Uani 1 1 d . . . . .
H23 H 0.664757 -0.031813 0.193458 0.042 Uiso 1 1 calc R U . . .
C24 C 0.66919(10) -0.0812(2) 0.11058(11) 0.0533(6) Uani 1 1 d . . . . .
H24 H 0.703753 -0.155726 0.121227 0.064 Uiso 1 1 calc R U . . .
C25 C 0.64178(12) -0.0460(2) 0.05251(11) 0.0605(6) Uani 1 1 d . . . . .
H25 H 0.657520 -0.096672 0.023379 0.073 Uiso 1 1 calc R U . . .
C26 C 0.59183(12) 0.0621(2) 0.03674(8) 0.0526(5) Uani 1 1 d . . . . .
H26 H 0.573225 0.085631 -0.003232 0.063 Uiso 1 1 calc R U . . .
C27 C 0.56844(9) 0.13706(19) 0.07897(7) 0.0343(4) Uani 1 1 d . . . . .
H27 H 0.533924 0.211627 0.067977 0.041 Uiso 1 1 calc R U . . .
C28 C 0.47664(7) 0.01322(16) 0.19508(6) 0.0241(3) Uani 1 1 d . . . . .
C29 C 0.43172(9) 0.0400(2) 0.13356(7) 0.0433(4) Uani 1 1 d . . . . .
H29A H 0.394587 -0.033697 0.125041 0.065 Uiso 1 1 calc R U . . .
H29B H 0.458700 0.028087 0.105421 0.065 Uiso 1 1 calc R U . . .
H29C H 0.413062 0.142955 0.130781 0.065 Uiso 1 1 calc R U . . .
C30 C 0.43267(8) 0.02668(17) 0.23755(7) 0.0291(3) Uani 1 1 d . . . . .
H30A H 0.398138 -0.053134 0.229367 0.044 Uiso 1 1 calc R U . . .
H30B H 0.410573 0.126181 0.233045 0.044 Uiso 1 1 calc R U . . .
H30C H 0.461057 0.015649 0.277510 0.044 Uiso 1 1 calc R U . . .
C31 C 0.51010(9) -0.14210(18) 0.20080(9) 0.0410(4) Uani 1 1 d . . . . .
H31A H 0.536096 -0.152112 0.171833 0.062 Uiso 1 1 calc R U . . .
H31B H 0.475205 -0.221049 0.194295 0.062 Uiso 1 1 calc R U . . .
H31C H 0.540543 -0.153208 0.239962 0.062 Uiso 1 1 calc R U . . .
C32 C 0.64549(7) 0.42528(16) 0.19444(6) 0.0237(3) Uani 1 1 d . . . . .
C33 C 0.61225(9) 0.50319(18) 0.13685(7) 0.0355(4) Uani 1 1 d . . . . .
H33A H 0.642728 0.581290 0.128975 0.053 Uiso 1 1 calc R U . . .
H33B H 0.569668 0.550275 0.139138 0.053 Uiso 1 1 calc R U . . .
H33C H 0.602987 0.428090 0.105386 0.053 Uiso 1 1 calc R U . . .
C34 C 0.65896(8) 0.54283(17) 0.24298(7) 0.0323(3) Uani 1 1 d . . . . .
H34A H 0.687127 0.624385 0.234013 0.048 Uiso 1 1 calc R U . . .
H34B H 0.682568 0.494755 0.279871 0.048 Uiso 1 1 calc R U . . .
H34C H 0.615846 0.585010 0.246316 0.048 Uiso 1 1 calc R U . . .
C35 C 0.71148(8) 0.34851(19) 0.19323(9) 0.0388(4) Uani 1 1 d . . . . .
H35A H 0.744461 0.425424 0.189109 0.058 Uiso 1 1 calc R U . . .
H35B H 0.703330 0.278235 0.160212 0.058 Uiso 1 1 calc R U . . .
H35C H 0.729242 0.292325 0.229574 0.058 Uiso 1 1 calc R U . . .
C36 C 0.38819(7) 0.52121(15) 0.17196(6) 0.0204(3) Uani 1 1 d . . . . .
C37 C 0.36261(7) 0.55676(16) 0.10908(6) 0.0227(3) Uani 1 1 d . . . . .
C38 C 0.38740(8) 0.47806(19) 0.06778(7) 0.0309(3) Uani 1 1 d . . . . .
H38 H 0.420602 0.401311 0.080400 0.037 Uiso 1 1 calc R U . . .
C39 C 0.36427(9) 0.5104(2) 0.00894(7) 0.0398(4) Uani 1 1 d . . . . .
H39 H 0.381377 0.455040 -0.018343 0.048 Uiso 1 1 calc R U . . .
C40 C 0.31618(9) 0.6233(2) -0.01049(7) 0.0388(4) Uani 1 1 d . . . . .
H40 H 0.300167 0.645090 -0.050879 0.047 Uiso 1 1 calc R U . . .
C41 C 0.29191(8) 0.70361(18) 0.02981(7) 0.0332(3) Uani 1 1 d . . . . .
H41 H 0.259674 0.782172 0.016964 0.040 Uiso 1 1 calc R U . . .
C42 C 0.31433(7) 0.67026(16) 0.08890(6) 0.0264(3) Uani 1 1 d . . . . .
H42 H 0.296639 0.725236 0.115907 0.032 Uiso 1 1 calc R U . . .
C43 C 0.34429(7) 0.54889(15) 0.21182(6) 0.0209(3) Uani 1 1 d . . . . .
C44 C 0.27917(7) 0.48833(17) 0.19834(6) 0.0260(3) Uani 1 1 d . . . . .
H44 H 0.262518 0.435162 0.162717 0.031 Uiso 1 1 calc R U . . .
C45 C 0.23816(7) 0.50427(18) 0.23604(7) 0.0303(3) Uani 1 1 d . . . . .
H45 H 0.193961 0.461688 0.226216 0.036 Uiso 1 1 calc R U . . .
C46 C 0.26159(8) 0.58198(18) 0.28779(7) 0.0296(3) Uani 1 1 d . . . . .
H46 H 0.233583 0.593302 0.313612 0.036 Uiso 1 1 calc R U . . .
C47 C 0.32628(8) 0.64346(17) 0.30188(6) 0.0283(3) Uani 1 1 d . . . . .
H47 H 0.342437 0.697362 0.337390 0.034 Uiso 1 1 calc R U . . .
C48 C 0.36762(7) 0.62673(15) 0.26437(6) 0.0238(3) Uani 1 1 d . . . . .
H48 H 0.411968 0.668492 0.274566 0.029 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 C1 1.7295(13) . ?
P1 C3 1.8105(14) . ?
P1 C15 1.8128(14) . ?
P1 C9 1.8130(14) . ?
Si1 N4 1.6587(12) . ?
Si1 N2 1.8175(11) . ?
Si1 C1 1.8177(13) . ?
Si1 N1 1.8398(11) . ?
Si1 C21 2.2844(14) . ?
N1 C21 1.3427(17) . ?
N1 C28 1.4849(17) . ?
N2 C21 1.3342(17) . ?
N2 C32 1.4833(17) . ?
N3 C2 1.1601(19) . ?
N4 N5 1.3825(16) . ?
N5 C36 1.2985(18) . ?
C4 C5 1.387(2) . ?
C4 C3 1.396(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C1 C2 1.4016(19) . ?
C3 C8 1.389(2) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.3948(19) . ?
C9 C10 1.399(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.3954(19) . ?
C15 C16 1.397(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4877(19) . ?
C22 C23 1.389(2) . ?
C22 C27 1.393(2) . ?
C23 C24 1.395(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.521(2) . ?
C28 C30 1.525(2) . ?
C28 C29 1.528(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.518(2) . ?
C32 C34 1.522(2) . ?
C32 C33 1.524(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.4832(19) . ?
C36 C43 1.4891(19) . ?
C37 C42 1.399(2) . ?
C37 C38 1.403(2) . ?
C38 C39 1.385(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(2) . ?
C43 C48 1.396(2) . ?
C44 C45 1.389(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

#

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C3 113.00(6) . . ?
C1 P1 C15 113.69(6) . . ?
C3 P1 C15 107.02(6) . . ?
C1 P1 C9 111.25(6) . . ?
C3 P1 C9 104.81(6) . . ?
C15 P1 C9 106.46(6) . . ?
N4 Si1 N2 122.13(6) . . ?
N4 Si1 C1 113.17(6) . . ?
N2 Si1 C1 111.26(6) . . ?
N4 Si1 N1 117.98(6) . . ?
N2 Si1 N1 71.69(5) . . ?
C1 Si1 N1 114.57(6) . . ?
N4 Si1 C21 126.97(5) . . ?
N2 Si1 C21 35.72(5) . . ?
C1 Si1 C21 119.86(5) . . ?
N1 Si1 C21 36.00(5) . . ?
C21 N1 C28 129.43(11) . . ?
C21 N1 Si1 90.35(8) . . ?
C28 N1 Si1 137.27(9) . . ?
C21 N2 C32 131.09(11) . . ?
C21 N2 Si1 91.59(8) . . ?
C32 N2 Si1 137.01(9) . . ?
N5 N4 Si1 110.41(9) . . ?
C36 N5 N4 118.30(11) . . ?
C5 C4 C3 120.30(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.54(16) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C2 C1 P1 120.14(10) . . ?
C2 C1 Si1 114.55(10) . . ?
P1 C1 Si1 124.63(8) . . ?
N3 C2 C1 176.03(15) . . ?
C8 C3 C4 119.88(13) . . ?
C8 C3 P1 123.00(11) . . ?
C4 C3 P1 117.02(11) . . ?
C5 C6 C7 120.77(14) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 120.02(15) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 119.45(15) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C14 C9 C10 119.25(13) . . ?
C14 C9 P1 121.10(10) . . ?
C10 C9 P1 119.62(11) . . ?
C11 C10 C9 120.08(13) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.26(14) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.99(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.20(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.15(13) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.70(13) . . ?
C20 C15 P1 121.32(11) . . ?
C16 C15 P1 118.94(10) . . ?
C17 C16 C15 119.83(13) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.20(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.18(14) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.19(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.88(13) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
N2 C21 N1 106.27(11) . . ?
N2 C21 C22 126.79(12) . . ?
N1 C21 C22 126.88(12) . . ?
N2 C21 Si1 52.69(7) . . ?
N1 C21 Si1 53.65(7) . . ?
C22 C21 Si1 179.46(11) . . ?
C23 C22 C27 120.21(14) . . ?
C23 C22 C21 118.70(14) . . ?
C27 C22 C21 121.07(13) . . ?
C22 C23 C24 119.43(18) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.14(19) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.29(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.57(18) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
N1 C28 C31 110.84(12) . . ?
N1 C28 C30 105.67(11) . . ?
C31 C28 C30 109.95(12) . . ?
N1 C28 C29 110.41(12) . . ?
C31 C28 C29 111.59(14) . . ?
C30 C28 C29 108.18(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C35 111.46(12) . . ?
N2 C32 C34 105.79(11) . . ?
C35 C32 C34 109.53(13) . . ?
N2 C32 C33 109.08(12) . . ?
C35 C32 C33 111.84(13) . . ?
C34 C32 C33 108.93(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 116.06(12) . . ?
N5 C36 C43 124.05(12) . . ?
C37 C36 C43 119.79(11) . . ?
C42 C37 C38 117.80(13) . . ?
C42 C37 C36 121.79(13) . . ?
C38 C37 C36 120.40(13) . . ?
C39 C38 C37 121.11(15) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.44(16) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.16(15) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.61(15) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 120.86(14) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 118.38(13) . . ?
C44 C43 C36 119.48(12) . . ?
C48 C43 C36 122.04(12) . . ?
C45 C44 C43 121.16(13) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.02(14) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.62(14) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.46(14) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.36(13) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?

#

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 Si1 N1 C21 115.30(8) . . . . ?
N2 Si1 N1 C21 -2.00(7) . . . . ?
C1 Si1 N1 C21 -107.58(9) . . . . ?
N4 Si1 N1 C28 -45.21(15) . . . . ?
N2 Si1 N1 C28 -162.50(14) . . . . ?
C1 Si1 N1 C28 91.91(14) . . . . ?
C21 Si1 N1 C28 -160.51(18) . . . . ?
N4 Si1 N2 C21 -110.05(9) . . . . ?
C1 Si1 N2 C21 111.96(8) . . . . ?
N1 Si1 N2 C21 2.01(8) . . . . ?
N4 Si1 N2 C32 63.66(15) . . . . ?
C1 Si1 N2 C32 -74.33(14) . . . . ?
N1 Si1 N2 C32 175.73(14) . . . . ?
C21 Si1 N2 C32 173.72(18) . . . . ?
N2 Si1 N4 N5 33.47(11) . . . . ?
C1 Si1 N4 N5 170.74(8) . . . . ?
N1 Si1 N4 N5 -51.57(10) . . . . ?
C21 Si1 N4 N5 -9.88(12) . . . . ?
Si1 N4 N5 C36 165.03(10) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 P1 C1 C2 115.96(11) . . . . ?
C15 P1 C1 C2 -121.80(11) . . . . ?
C9 P1 C1 C2 -1.63(13) . . . . ?
C3 P1 C1 Si1 -54.09(11) . . . . ?
C15 P1 C1 Si1 68.15(10) . . . . ?
C9 P1 C1 Si1 -171.68(8) . . . . ?
N4 Si1 C1 C2 -167.62(10) . . . . ?
N2 Si1 C1 C2 -25.68(12) . . . . ?
N1 Si1 C1 C2 53.20(12) . . . . ?
C21 Si1 C1 C2 12.96(12) . . . . ?
N4 Si1 C1 P1 2.93(11) . . . . ?
N2 Si1 C1 P1 144.87(8) . . . . ?
N1 Si1 C1 P1 -136.25(8) . . . . ?
C21 Si1 C1 P1 -176.50(7) . . . . ?
C5 C4 C3 C8 -0.3(2) . . . . ?
C5 C4 C3 P1 -176.77(12) . . . . ?
C1 P1 C3 C8 133.03(12) . . . . ?
C15 P1 C3 C8 7.13(13) . . . . ?
C9 P1 C3 C8 -105.66(12) . . . . ?
C1 P1 C3 C4 -50.66(13) . . . . ?
C15 P1 C3 C4 -176.56(11) . . . . ?
C9 P1 C3 C4 70.64(12) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C8 -0.1(2) . . . . ?
C4 C3 C8 C7 1.5(2) . . . . ?
P1 C3 C8 C7 177.67(11) . . . . ?
C6 C7 C8 C3 -1.2(2) . . . . ?
C1 P1 C9 C14 -41.42(13) . . . . ?
C3 P1 C9 C14 -163.87(11) . . . . ?
C15 P1 C9 C14 82.93(12) . . . . ?
C1 P1 C9 C10 140.69(12) . . . . ?
C3 P1 C9 C10 18.24(13) . . . . ?
C15 P1 C9 C10 -94.95(12) . . . . ?
C14 C9 C10 C11 2.0(2) . . . . ?
P1 C9 C10 C11 179.88(12) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 C13 -2.5(2) . . . . ?
C11 C12 C13 C14 1.8(2) . . . . ?
C12 C13 C14 C9 0.8(2) . . . . ?
C10 C9 C14 C13 -2.7(2) . . . . ?
P1 C9 C14 C13 179.45(11) . . . . ?
C1 P1 C15 C20 118.21(12) . . . . ?
C3 P1 C15 C20 -116.30(12) . . . . ?
C9 P1 C15 C20 -4.63(13) . . . . ?
C1 P1 C15 C16 -59.58(12) . . . . ?
C3 P1 C15 C16 65.91(12) . . . . ?
C9 P1 C15 C16 177.58(11) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
P1 C15 C16 C17 177.26(11) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 1.5(2) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C19 C20 C15 -0.6(2) . . . . ?
C16 C15 C20 C19 1.3(2) . . . . ?
P1 C15 C20 C19 -176.50(11) . . . . ?
C32 N2 C21 N1 -177.04(12) . . . . ?
Si1 N2 C21 N1 -2.73(10) . . . . ?
C32 N2 C21 C22 5.5(2) . . . . ?
Si1 N2 C21 C22 179.84(12) . . . . ?
C32 N2 C21 Si1 -174.32(16) . . . . ?
C28 N1 C21 N2 165.64(12) . . . . ?
Si1 N1 C21 N2 2.69(10) . . . . ?
C28 N1 C21 C22 -16.9(2) . . . . ?
Si1 N1 C21 C22 -179.87(13) . . . . ?
C28 N1 C21 Si1 162.95(15) . . . . ?
N2 C21 C22 C23 93.91(17) . . . . ?
N1 C21 C22 C23 -83.01(18) . . . . ?
N2 C21 C22 C27 -84.51(18) . . . . ?
N1 C21 C22 C27 98.56(17) . . . . ?
C27 C22 C23 C24 0.5(2) . . . . ?
C21 C22 C23 C24 -177.98(14) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C23 C22 C27 C26 -0.3(2) . . . . ?
C21 C22 C27 C26 178.12(14) . . . . ?
C21 N1 C28 C31 69.75(18) . . . . ?
Si1 N1 C28 C31 -135.84(13) . . . . ?
C21 N1 C28 C30 -171.17(13) . . . . ?
Si1 N1 C28 C30 -16.77(18) . . . . ?
C21 N1 C28 C29 -54.42(19) . . . . ?
Si1 N1 C28 C29 99.98(15) . . . . ?
C21 N2 C32 C35 -53.11(19) . . . . ?
Si1 N2 C32 C35 135.24(13) . . . . ?
C21 N2 C32 C34 -172.08(13) . . . . ?
Si1 N2 C32 C34 16.26(18) . . . . ?
C21 N2 C32 C33 70.88(18) . . . . ?
Si1 N2 C32 C33 -100.78(15) . . . . ?
N4 N5 C36 C37 178.72(11) . . . . ?
N4 N5 C36 C43 -4.74(19) . . . . ?
N5 C36 C37 C42 -155.17(13) . . . . ?
C43 C36 C37 C42 28.13(19) . . . . ?
N5 C36 C37 C38 23.74(19) . . . . ?
C43 C36 C37 C38 -152.96(13) . . . . ?
C42 C37 C38 C39 -0.7(2) . . . . ?
C36 C37 C38 C39 -179.70(15) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C42 -1.1(2) . . . . ?
C40 C41 C42 C37 1.0(2) . . . . ?
C38 C37 C42 C41 -0.1(2) . . . . ?
C36 C37 C42 C41 178.85(13) . . . . ?
N5 C36 C43 C44 -123.69(15) . . . . ?
C37 C36 C43 C44 52.73(18) . . . . ?
N5 C36 C43 C48 52.53(19) . . . . ?
C37 C36 C43 C48 -131.05(14) . . . . ?
C48 C43 C44 C45 -0.1(2) . . . . ?
C36 C43 C44 C45 176.27(13) . . . . ?
C43 C44 C45 C46 0.4(2) . . . . ?
C44 C45 C46 C47 -0.2(2) . . . . ?
C45 C46 C47 C48 -0.3(2) . . . . ?
C46 C47 C48 C43 0.5(2) . . . . ?
C44 C43 C48 C47 -0.4(2) . . . . ?
C36 C43 C48 C47 -176.62(13) . . . . ?

#

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.040
######### additional information out of the cif_od #######  
_audit_creation_date             2023-06-06
_cell_oxdiff_length_a            20.4786(4)
_cell_oxdiff_length_b            8.81252(17)
_cell_oxdiff_length_c            23.8139(5)
_cell_oxdiff_angle_alpha         90.0266(16)
_cell_oxdiff_angle_beta          105.3157(17)
_cell_oxdiff_angle_gamma         89.9866(16)
_cell_oxdiff_volume              4145.02(14)
_cell_oxdiff_measurement_reflns_used 21216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 6 0.0583
-2 5 5 0.1854
-6 0 -11 0.0699
6 0 11 0.0287
-1 3 13 0.0925
0 -3 -13 0.0959
-2 0 -14 0.0715
-1 1 15 0.0105
3 -1 13 0.0034
1 -1 -15 0.0920
1 -4 11 0.0500
-11 -1 12 0.0271
12 0 -11 0.1116
-3 4 -10 0.1790
-13 0 3 0.0492
-1 5 -6 0.2087
13 0 -3 0.0852
-11 0 -4 0.0508
0 -6 -3 0.0884

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.4852 -0.0823 5.9412 -0.1416 -0.5888 0.7958
-1.8316 5.3999 5.0252 -0.1932 -0.8089 -0.5553
-6.4710 0.1563 -11.0294 -0.2120 0.7159 -0.6653
6.4480 -0.1429 11.0518 0.2126 -0.7178 0.6630
-0.9208 3.0360 12.8728 0.2837 -0.9554 -0.0824
0.2132 -2.8050 -13.0536 -0.2846 0.9586 0.0106
-2.2281 0.3075 -13.9922 -0.4966 0.7224 -0.4812
-0.9651 0.8303 15.0068 0.5567 -0.8092 0.1877
3.1673 -0.6516 13.4074 0.4685 -0.6816 0.5622
1.4400 -0.9954 -15.0335 -0.5611 0.8155 -0.1417
0.7309 -3.5957 11.3457 0.7260 -0.1745 0.6652
-10.6685 -0.5967 12.0352 0.9150 -0.2187 -0.3390
11.6135 -0.0321 -10.8203 -0.8483 0.2026 0.4893
-3.1691 3.7753 -9.6522 -0.5854 0.1410 -0.7984
-13.2437 -0.3637 3.2013 0.6409 0.2668 -0.7198
-0.8852 5.1788 -5.9871 -0.6434 -0.2661 -0.7178
13.2162 -0.1881 -2.5379 -0.5669 -0.2362 0.7892
-11.3387 -0.3112 -4.2564 0.2726 0.5748 -0.7715
0.4820 -5.6401 -2.5701 0.3597 0.7538 0.5499

#

_oxdiff_exptl_absorpt_empirical_full_min 0.533
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0365238000
_diffrn_orient_matrix_UB_12      -0.0848738000
_diffrn_orient_matrix_UB_13      0.0394449000
_diffrn_orient_matrix_UB_21      -0.0289933000
_diffrn_orient_matrix_UB_22      -0.1135681000
_diffrn_orient_matrix_UB_23      -0.0495042000
_diffrn_orient_matrix_UB_31      0.0625227000
_diffrn_orient_matrix_UB_32      -0.1022696000
_diffrn_orient_matrix_UB_33      0.0221878000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  73.00   0.50    0.22    --   47.28  73.00 -62.00   50
  2  ω    138.00 164.00   0.50    0.88    --  105.91  73.00 -62.00   52
  3  ω     85.00 110.00   0.50    0.88    --  105.91  73.00 -62.00   50
  4  ω     96.00 176.00   0.50    0.88    --  105.91  30.00 -90.00  160
  5  ω     97.00 176.00   0.50    0.88    --  105.91  15.00-120.00  158
  6  ω     35.00 108.00   0.50    0.88    --  105.91-125.00-180.00  146
  7  ω     39.00  64.00   0.50    0.88    --  105.91-125.00  90.00   50
  8  ω     82.00 108.00   0.50    0.88    --  105.91-125.00  90.00   52
  9  ω     33.00  95.00   0.50    0.88    --  105.91 -73.00 168.00  124
 10  ω     -7.00  26.00   0.50    0.22    --   47.28 -73.00 168.00   66
 11  ω     29.00  56.00   0.50    0.22    --   47.28 -73.00 168.00   54
 12  ω     33.00  71.00   0.50    0.88    --  105.91 -61.00  90.00   76
 13  ω     45.00  70.00   0.50    0.88    --  105.91 -61.00 -60.00   50
 14  ω     33.00  73.00   0.50    0.88    --  105.91 -61.00-150.00   80
 15  ω    -68.00  22.00   0.50    0.22    --  -47.28  73.00 -62.00  180
 16  ω    -79.00 -19.00   0.50    0.88    --  -91.75  73.00 -62.00  120
 17  ω    -48.00 -23.00   0.50    0.88    --  -91.75  45.00  60.00   50
 18  ω    -54.00 -20.00   0.50    0.88    --  -91.75  61.00  90.00   68
 19  ω    -45.00 -20.00   0.50    0.88    --  -91.75  45.00 150.00   50
 20  ω    -47.00 -21.00   0.50    0.88    --  -91.75  45.00 120.00   52
 21  ω    -48.00 -22.00   0.50    0.88    --  -91.75  45.00  90.00   52
 22  ω    -48.00 -21.00   0.50    0.88    --  -91.75  45.00 -90.00   54
 23  ω    -78.00 -53.00   0.50    0.88    --  -91.75 125.00-180.00   50
 24  ω   -117.00 -74.00   0.50    0.22    --  -47.28-125.00 -60.00   86
 25  ω   -103.00 -76.00   0.50    0.22    --  -47.28-125.00  60.00   54
 26  ω   -149.00 -93.00   0.50    0.88    --  -91.75 -73.00 168.00  112
 27  ω   -106.00 -26.00   0.50    0.22    --  -47.28 -73.00 168.00  160
;
_diffrn_oxdiff_digest_frames     
;
01f3d3498ade47fff4e79fe96b025ac35c022566050
;
_diffrn_oxdiff_digest_hkl        
;
01a94a2977d6cb598f931777d1e32b749da0fc
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C48 H50 N5 P Si'






####################################################################### 
# 
# 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_MAS-019_a
_database_code_depnum_ccdc_archive 'CCDC 2350312'
loop_
_audit_author_name
_audit_author_address
'Viktoria H. Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H76 N6 O2 P2 Si2, 4(C6 H6)'
_chemical_formula_sum            'C94 H100 N6 O2 P2 Si2'
_chemical_formula_weight         1463.91
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_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'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

#

_cell_length_a                   19.82520(10)
_cell_length_b                   16.08220(10)
_cell_length_c                   26.2606(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.7770(10)
_cell_angle_gamma                90
_cell_volume                     8314.24(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30352
_cell_measurement_theta_min      2.6720
_cell_measurement_theta_max      75.3740
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.313
_exptl_absorpt_coefficient_mu    1.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            53814
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.229
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_full        67.068
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7425
_reflns_number_gt                6997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0620P)²+8.5108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7425
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.30797(2) 0.41919(2) 0.37431(2) 0.01924(11) Uani 1 1 d . . . . .
Si1 Si 0.29340(2) 0.30185(2) 0.26924(2) 0.01769(11) Uani 1 1 d . . . . .
O1 O 0.28629(5) 0.19840(6) 0.26613(4) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.39461(6) 0.29445(7) 0.28416(5) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.33712(6) 0.36722(8) 0.22565(5) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.14752(6) 0.33155(8) 0.34768(5) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.27016(7) 0.35457(9) 0.32761(5) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.32985(7) 0.37145(10) 0.43705(6) 0.0226(3) Uani 1 1 d . . . . .
C10 C 0.31362(8) 0.28821(10) 0.44257(6) 0.0256(3) Uani 1 1 d . . . . .
H10 H 0.290848 0.258697 0.414264 0.031 Uiso 1 1 calc R U . . .
C11 C 0.33029(8) 0.24768(11) 0.48897(7) 0.0319(4) Uani 1 1 d . . . . .
H11 H 0.319931 0.190370 0.492084 0.038 Uiso 1 1 calc R U . . .
C12 C 0.36207(9) 0.29080(12) 0.53076(6) 0.0338(4) Uani 1 1 d . . . . .
H12 H 0.373087 0.263271 0.562668 0.041 Uiso 1 1 calc R U . . .
C13 C 0.37774(9) 0.37420(11) 0.52593(6) 0.0335(4) Uani 1 1 d . . . . .
H13 H 0.398632 0.404008 0.554811 0.040 Uiso 1 1 calc R U . . .
C2 C 0.20234(7) 0.34156(9) 0.33754(5) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.36311(8) 0.41444(10) 0.47920(6) 0.0282(3) Uani 1 1 d . . . . .
H14 H 0.375610 0.471008 0.475775 0.034 Uiso 1 1 calc R U . . .
C15 C 0.38573(7) 0.46929(9) 0.36047(6) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.44863(7) 0.44371(10) 0.38492(6) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.451452 0.396214 0.406576 0.029 Uiso 1 1 calc R U . . .
C17 C 0.50720(8) 0.48759(10) 0.37766(6) 0.0273(3) Uani 1 1 d . . . . .
H17 H 0.549853 0.469833 0.394426 0.033 Uiso 1 1 calc R U . . .
C18 C 0.50387(8) 0.55685(10) 0.34626(6) 0.0281(3) Uani 1 1 d . . . . .
H18 H 0.543884 0.587195 0.341861 0.034 Uiso 1 1 calc R U . . .
C19 C 0.44163(8) 0.58161(10) 0.32125(6) 0.0297(3) Uani 1 1 d . . . . .
H19 H 0.439186 0.628608 0.299186 0.036 Uiso 1 1 calc R U . . .
C20 C 0.38282(8) 0.53828(10) 0.32817(6) 0.0268(3) Uani 1 1 d . . . . .
H20 H 0.340418 0.555735 0.310826 0.032 Uiso 1 1 calc R U . . .
C21 C 0.40002(7) 0.33940(9) 0.24295(6) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.46239(7) 0.35494(9) 0.21718(6) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.51074(8) 0.41284(10) 0.23707(6) 0.0266(3) Uani 1 1 d . . . . .
H23 H 0.505472 0.441187 0.268094 0.032 Uiso 1 1 calc R U . . .
C24 C 0.56668(8) 0.42895(10) 0.21137(7) 0.0310(4) Uani 1 1 d . . . . .
H24 H 0.599728 0.468372 0.224888 0.037 Uiso 1 1 calc R U . . .
C25 C 0.57447(8) 0.38782(11) 0.16613(7) 0.0336(4) Uani 1 1 d . . . . .
H25 H 0.612460 0.399700 0.148437 0.040 Uiso 1 1 calc R U . . .
C26 C 0.52681(8) 0.32914(11) 0.14654(7) 0.0319(4) Uani 1 1 d . . . . .
H26 H 0.532673 0.300343 0.115786 0.038 Uiso 1 1 calc R U . . .
C27 C 0.47047(8) 0.31254(10) 0.17195(6) 0.0258(3) Uani 1 1 d . . . . .
H27 H 0.437769 0.272598 0.158581 0.031 Uiso 1 1 calc R U . . .
C28 C 0.44235(7) 0.22953(9) 0.30688(6) 0.0225(3) Uani 1 1 d . . . . .
C29 C 0.41520(8) 0.20018(10) 0.35592(6) 0.0273(3) Uani 1 1 d . . . . .
H29A H 0.368452 0.180306 0.347704 0.041 Uiso 1 1 calc R U . . .
H29B H 0.415984 0.246536 0.380204 0.041 Uiso 1 1 calc R U . . .
H29C H 0.443745 0.154873 0.371300 0.041 Uiso 1 1 calc R U . . .
C30 C 0.51515(8) 0.26188(10) 0.32085(7) 0.0281(3) Uani 1 1 d . . . . .
H30A H 0.535634 0.273357 0.289391 0.042 Uiso 1 1 calc R U . . .
H30B H 0.542165 0.219802 0.341101 0.042 Uiso 1 1 calc R U . . .
H30C H 0.514071 0.313101 0.340949 0.042 Uiso 1 1 calc R U . . .
C31 C 0.44391(8) 0.15627(10) 0.26989(6) 0.0262(3) Uani 1 1 d . . . . .
H31A H 0.398087 0.133169 0.262306 0.039 Uiso 1 1 calc R U . . .
H31B H 0.474628 0.113287 0.285648 0.039 Uiso 1 1 calc R U . . .
H31C H 0.460026 0.175418 0.238020 0.039 Uiso 1 1 calc R U . . .
C32 C 0.31445(8) 0.42771(9) 0.18451(6) 0.0239(3) Uani 1 1 d . . . . .
C33 C 0.36939(8) 0.49147(10) 0.17474(7) 0.0303(4) Uani 1 1 d . . . . .
H33A H 0.405123 0.463751 0.158251 0.045 Uiso 1 1 calc R U . . .
H33B H 0.389051 0.515556 0.207437 0.045 Uiso 1 1 calc R U . . .
H33C H 0.348965 0.535681 0.152302 0.045 Uiso 1 1 calc R U . . .
C34 C 0.29117(9) 0.37987(11) 0.13518(6) 0.0309(4) Uani 1 1 d . . . . .
H34A H 0.274192 0.419127 0.108127 0.046 Uiso 1 1 calc R U . . .
H34B H 0.254854 0.341137 0.141367 0.046 Uiso 1 1 calc R U . . .
H34C H 0.329571 0.348703 0.124469 0.046 Uiso 1 1 calc R U . . .
C35 C 0.25426(8) 0.47634(10) 0.20135(6) 0.0273(3) Uani 1 1 d . . . . .
H35A H 0.235332 0.512992 0.173442 0.041 Uiso 1 1 calc R U . . .
H35B H 0.269796 0.509785 0.231670 0.041 Uiso 1 1 calc R U . . .
H35C H 0.219230 0.437293 0.209676 0.041 Uiso 1 1 calc R U . . .
C42 C 0.24494(13) 0.71247(13) 0.20287(9) 0.0564(6) Uani 1 1 d . . . . .
H42 H 0.241335 0.686175 0.170265 0.068 Uiso 1 1 calc R U . . .
C43 C 0.30377(11) 0.70422(13) 0.23638(10) 0.0518(5) Uani 1 1 d . . . . .
H43 H 0.340899 0.672877 0.226829 0.062 Uiso 1 1 calc R U . . .
C44 C 0.30801(11) 0.74163(12) 0.28344(10) 0.0543(6) Uani 1 1 d . . . . .
H44 H 0.348121 0.735622 0.306791 0.065 Uiso 1 1 calc R U . . .
C45 C 0.44863(18) 0.04760(17) 0.47509(10) 0.0750(8) Uani 1 1 d . . . . .
H45 H 0.413017 0.080374 0.458026 0.090 Uiso 1 1 calc R U . . .
C46 C 0.49073(17) 0.00323(16) 0.44739(9) 0.0698(7) Uani 1 1 d . . . . .
H46 H 0.484487 0.005541 0.410989 0.084 Uiso 1 1 calc R U . . .
C47 C 0.54163(18) -0.04430(17) 0.47197(10) 0.0747(8) Uani 1 1 d . . . . .
H47 H 0.570472 -0.075238 0.452576 0.090 Uiso 1 1 calc R U . . .
C3 C 0.24913(7) 0.50399(9) 0.38346(6) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.21342(8) 0.53959(10) 0.33970(6) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.218028 0.517256 0.306800 0.032 Uiso 1 1 calc R U . . .
C5 C 0.17125(8) 0.60753(10) 0.34423(6) 0.0297(3) Uani 1 1 d . . . . .
H5 H 0.147883 0.632245 0.314346 0.036 Uiso 1 1 calc R U . . .
C6 C 0.16312(8) 0.63940(10) 0.39215(7) 0.0291(3) Uani 1 1 d . . . . .
H6 H 0.134880 0.686464 0.395077 0.035 Uiso 1 1 calc R U . . .
C7 C 0.19613(8) 0.60264(11) 0.43563(7) 0.0304(3) Uani 1 1 d . . . . .
H7 H 0.189301 0.623181 0.468555 0.037 Uiso 1 1 calc R U . . .
C8 C 0.23951(8) 0.53536(10) 0.43130(6) 0.0268(3) Uani 1 1 d . . . . .
H8 H 0.262642 0.510828 0.461328 0.032 Uiso 1 1 calc R U . . .
C36A C 0.4231(4) 0.6724(2) 0.4570(3) 0.059(2) Uani 0.683(14) 1 d G . P A 1
H36A H 0.444349 0.624654 0.444732 0.070 Uiso 0.683(14) 1 calc R U P A 1
C37A C 0.3597(3) 0.6974(3) 0.43377(18) 0.0463(18) Uani 0.683(14) 1 d G . P A 1
H37A H 0.337621 0.666736 0.405656 0.056 Uiso 0.683(14) 1 calc R U P A 1
C38A C 0.32850(15) 0.7672(4) 0.45171(18) 0.0532(14) Uani 0.683(14) 1 d G . P A
1
H38A H 0.285170 0.784246 0.435841 0.064 Uiso 0.683(14) 1 calc R U P A 1
C39A C 0.3607(2) 0.8120(2) 0.4928(2) 0.0628(16) Uani 0.683(14) 1 d G . P A 1
H39A H 0.339447 0.859675 0.505101 0.075 Uiso 0.683(14) 1 calc R U P A 1
C40A C 0.4241(2) 0.7870(4) 0.51606(13) 0.0605(17) Uani 0.683(14) 1 d G . P A 1
H40A H 0.446174 0.817595 0.544177 0.073 Uiso 0.683(14) 1 calc R U P A 1
C41A C 0.45530(17) 0.7172(5) 0.4981(2) 0.056(2) Uani 0.683(14) 1 d G . P A 1
H41A H 0.498626 0.700085 0.513993 0.068 Uiso 0.683(14) 1 calc R U P A 1
C36B C 0.4491(3) 0.6796(6) 0.4836(4) 0.043(3) Uani 0.317(14) 1 d G . P A 2
H36B H 0.484589 0.640033 0.490416 0.052 Uiso 0.317(14) 1 calc R U P A 2
C41B C 0.4498(8) 0.7523(8) 0.5123(3) 0.074(6) Uani 0.317(14) 1 d G . P A 2
H41B H 0.485840 0.762409 0.538720 0.089 Uiso 0.317(14) 1 calc R U P A 2
C40B C 0.3978(11) 0.8101(4) 0.5022(5) 0.086(7) Uani 0.317(14) 1 d G . P A 2
H40B H 0.398355 0.859784 0.521845 0.103 Uiso 0.317(14) 1 calc R U P A 2
C39B C 0.3451(7) 0.7953(7) 0.4635(7) 0.076(5) Uani 0.317(14) 1 d G . P A 2
H39B H 0.309618 0.834785 0.456666 0.091 Uiso 0.317(14) 1 calc R U P A 2
C38B C 0.3444(4) 0.7226(9) 0.4348(5) 0.050(4) Uani 0.317(14) 1 d G . P A 2
H38B H 0.308366 0.712410 0.408361 0.060 Uiso 0.317(14) 1 calc R U P A 2
C37B C 0.3964(6) 0.6647(5) 0.4448(4) 0.042(3) Uani 0.317(14) 1 d G . P A 2
H37B H 0.395851 0.615033 0.425235 0.050 Uiso 0.317(14) 1 calc R U P A 2

#


#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.7113(14) . ?
P1 C15 1.8138(15) . ?
P1 C9 1.8230(15) . ?
P1 C3 1.8288(15) . ?
Si1 O1 1.6708(10) . ?
Si1 O1 1.7355(10) 7 ?
Si1 N2 1.8443(13) . ?
Si1 C1 1.8568(15) . ?
Si1 N1 2.0021(12) . ?
Si1 C21 2.3779(14) . ?
Si1 Si1 2.5205(7) 7 ?
N1 C21 1.316(2) . ?
N1 C28 1.4861(19) . ?
N2 C21 1.3522(19) . ?
N2 C32 1.4833(19) . ?
N3 C2 1.160(2) . ?
C1 C2 1.415(2) . ?
C9 C10 1.388(2) . ?
C9 C14 1.402(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.394(2) . ?
C15 C16 1.395(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4990(19) . ?
C22 C23 1.393(2) . ?
C22 C27 1.395(2) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.528(2) . ?
C28 C31 1.530(2) . ?
C28 C30 1.537(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.530(2) . ?
C32 C35 1.535(2) . ?
C32 C33 1.539(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C42 C44 1.366(3) 7_565 ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.370(4) . ?
C45 C47 1.382(4) 5_656 ?
C45 H45 0.9500 . ?
C46 C47 1.366(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C3 C8 1.388(2) . ?
C3 C4 1.399(2) . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C36B C41B 1.3900 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C41B C40B 1.3900 . ?
C41B H41B 0.9500 . ?
C40B C39B 1.3900 . ?
C40B H40B 0.9500 . ?
C39B C38B 1.3900 . ?
C39B H39B 0.9500 . ?
C38B C37B 1.3900 . ?
C38B H38B 0.9500 . ?
C37B H37B 0.9500 . ?

#

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C15 115.92(7) . . ?
C1 P1 C9 115.41(7) . . ?
C15 P1 C9 104.53(7) . . ?
C1 P1 C3 108.34(7) . . ?
C15 P1 C3 105.39(7) . . ?
C9 P1 C3 106.42(7) . . ?
O1 Si1 O1 84.57(5) . 7 ?
O1 Si1 N2 125.47(5) . . ?
O1 Si1 N2 97.69(5) 7 . ?
O1 Si1 C1 117.87(6) . . ?
O1 Si1 C1 98.28(6) 7 . ?
N2 Si1 C1 115.64(6) . . ?
O1 Si1 N1 91.56(5) . . ?
O1 Si1 N1 158.83(5) 7 . ?
N2 Si1 N1 67.78(5) . . ?
C1 Si1 N1 101.90(6) . . ?
O1 Si1 C21 108.14(5) . . ?
O1 Si1 C21 129.00(5) 7 . ?
N2 Si1 C21 34.51(5) . . ?
C1 Si1 C21 116.07(6) . . ?
N1 Si1 C21 33.61(5) . . ?
O1 Si1 Si1 43.27(3) . 7 ?
O1 Si1 Si1 41.29(3) 7 7 ?
N2 Si1 Si1 118.48(4) . 7 ?
C1 Si1 Si1 114.14(5) . 7 ?
N1 Si1 Si1 131.31(4) . 7 ?
C21 Si1 Si1 129.78(4) . 7 ?
Si1 O1 Si1 95.43(5) . 7 ?
C21 N1 C28 127.30(12) . . ?
C21 N1 Si1 89.06(9) . . ?
C28 N1 Si1 134.14(9) . . ?
C21 N2 C32 130.53(12) . . ?
C21 N2 Si1 94.88(9) . . ?
C32 N2 Si1 134.56(9) . . ?
C2 C1 P1 107.65(10) . . ?
C2 C1 Si1 114.73(10) . . ?
P1 C1 Si1 137.60(8) . . ?
C10 C9 C14 119.08(14) . . ?
C10 C9 P1 117.85(12) . . ?
C14 C9 P1 123.05(12) . . ?
C11 C10 C9 120.72(15) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.98(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.85(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.45(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N3 C2 C1 177.34(15) . . ?
C13 C14 C9 119.87(16) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C20 C15 C16 119.04(14) . . ?
C20 C15 P1 120.02(11) . . ?
C16 C15 P1 120.75(12) . . ?
C17 C16 C15 120.16(15) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.56(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.42(14) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.53(15) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.27(14) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N1 C21 N2 107.25(12) . . ?
N1 C21 C22 127.91(13) . . ?
N2 C21 C22 124.78(13) . . ?
N1 C21 Si1 57.33(7) . . ?
N2 C21 Si1 50.61(7) . . ?
C22 C21 Si1 169.24(11) . . ?
C23 C22 C27 120.20(14) . . ?
C23 C22 C21 120.66(14) . . ?
C27 C22 C21 119.11(13) . . ?
C24 C23 C22 119.73(15) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.28(15) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.14(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.07(16) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 119.56(15) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
N1 C28 C29 106.52(12) . . ?
N1 C28 C31 110.23(12) . . ?
C29 C28 C31 109.44(13) . . ?
N1 C28 C30 113.18(12) . . ?
C29 C28 C30 108.52(12) . . ?
C31 C28 C30 108.87(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C34 108.78(12) . . ?
N2 C32 C35 107.66(12) . . ?
C34 C32 C35 109.45(13) . . ?
N2 C32 C33 113.50(12) . . ?
C34 C32 C33 110.02(13) . . ?
C35 C32 C33 107.34(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44 C42 C43 120.1(2) 7_565 . ?
C44 C42 H42 120.0 7_565 . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.4(2) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C42 C44 C43 120.5(2) 7_565 . ?
C42 C44 H44 119.7 7_565 . ?
C43 C44 H44 119.7 . . ?
C46 C45 C47 119.5(3) . 5_656 ?
C46 C45 H45 120.2 . . ?
C47 C45 H45 120.2 5_656 . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C45 120.3(3) . 5_656 ?
C46 C47 H47 119.8 . . ?
C45 C47 H47 119.8 5_656 . ?
C8 C3 C4 118.98(14) . . ?
C8 C3 P1 123.23(12) . . ?
C4 C3 P1 117.78(11) . . ?
C5 C4 C3 120.19(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.27(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.89(15) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.09(15) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.51(15) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C37A C36A C41A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C41A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C41B C36B C37B 120.0 . . ?
C41B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C41B C40B 120.0 . . ?
C36B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?

#

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
######### additional information out of the cif_od #######  
_audit_creation_date             2023-07-17
_cell_oxdiff_length_a            19.8251(3)
_cell_oxdiff_length_b            16.0892(2)
_cell_oxdiff_length_c            26.2471(4)
_cell_oxdiff_angle_alpha         89.9884(12)
_cell_oxdiff_angle_beta          96.7328(12)
_cell_oxdiff_angle_gamma         90.0143(11)
_cell_oxdiff_volume              8314.3(2)
_cell_oxdiff_measurement_reflns_used 30352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.1923
-8 8 -3 0.2328
-11 6 -1 0.2518
-8 -8 5 0.1468
5 -9 4 0.1183
9 -7 2 0.1410
12 4 -3 0.1990
5 -5 12 0.1609
-11 -5 0 0.1760
12 3 3 0.1907
11 5 0 0.1891
5 8 -9 0.2161
-5 5 -12 0.2039
-8 3 -11 0.2089
9 6 5 0.1802
0 -1 17 0.1592
-2 0 -16 0.1513
1 2 -17 0.1732
-9 -7 0 0.1316
-4 3 16 0.2335
4 8 8 0.2095
3 -3 -16 0.1522
-8 -8 0 0.1086
-7 8 8 0.2587
-1 10 4 0.2453
7 -8 -8 0.1373
-5 -10 1 0.1139

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 2.0000 -1.0000 0.0167 0.0230 -0.2484
-7.6558 8.0260 -2.8030 0.2302 0.9608 -0.1544
-10.6472 5.5809 -1.2822 0.2288 0.9564 0.1814
-7.9449 -7.9282 4.7113 -0.0270 -0.1093 0.9936
4.6021 -9.3462 3.8042 -0.2123 -0.8853 0.4138
8.8935 -7.2068 2.2639 -0.2328 -0.9721 0.0292
11.8715 3.9232 -3.3259 -0.0892 -0.3759 -0.9223
5.2805 -5.3213 11.9767 0.3752 -0.9047 0.2016
-10.9962 -5.3492 0.2603 -0.1349 0.3232 0.9367
11.5668 3.4809 3.0174 0.2264 -0.5438 -0.8081
11.0008 5.3412 -0.2448 0.1354 -0.3243 -0.9362
4.6620 8.2020 -9.2121 -0.1763 0.4267 -0.8870
-5.3196 5.2976 -11.9686 -0.3755 0.9054 -0.1979
-8.0707 3.2560 -10.8246 -0.3816 0.9195 0.0945
9.0022 6.4008 4.8168 0.4561 -0.2782 -0.8453
0.3945 -1.0891 16.7581 0.8294 -0.5078 0.2331
-2.4324 -0.4949 -16.2181 -0.8529 0.5219 -0.0151
1.1906 2.2752 -16.6232 -0.7839 0.4801 -0.3936
-9.3842 -7.0823 -0.0690 -0.2332 0.1417 0.9620
-3.7091 2.9861 16.0397 0.9845 -0.0253 0.1738
4.4930 8.0283 8.3698 0.7372 -0.0181 -0.6755
3.1869 -3.4547 -15.9037 -0.9932 0.0255 -0.1138
-8.0282 -8.1188 -0.0923 -0.2855 0.0063 0.9584
-7.3226 7.5675 7.7216 0.7597 0.6497 -0.0274
-1.3856 10.1057 4.0814 0.6352 0.5441 -0.5481
7.3421 -7.5528 -7.7316 -0.7597 -0.6497 0.0253
-4.7109 -9.7172 0.5612 -0.3377 -0.2902 0.8954

#

_oxdiff_exptl_absorpt_empirical_full_min 0.794
_oxdiff_exptl_absorpt_empirical_full_max 1.333
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063692000
_diffrn_orient_matrix_UB_12      0.0408643000
_diffrn_orient_matrix_UB_13      0.0522958000
_diffrn_orient_matrix_UB_21      -0.0573254000
_diffrn_orient_matrix_UB_22      0.0561974000
_diffrn_orient_matrix_UB_23      -0.0252977000
_diffrn_orient_matrix_UB_31      -0.0528758000
_diffrn_orient_matrix_UB_32      -0.0658812000
_diffrn_orient_matrix_UB_33      0.0108735000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00  84.00   0.50    0.50    --  105.91 -77.00  60.00   52
  2  ω     33.00  62.00   0.50    0.50    --  105.91 -77.00 -30.00   58
  3  ω     33.00  73.00   0.50    0.50    --  105.91 -61.00 -30.00   80
  4  ω     93.00 177.00   0.50    0.50    --  105.91  45.00 -60.00  168
  5  ω    102.00 155.00   0.50    0.50    --  105.91 113.00-159.00  106
  6  ω     46.00  80.00   0.50    0.50    --  105.91 -77.00-180.00   68
  7  ω    -22.00  16.00   0.50    0.12    --   47.28 -19.00-150.00   76
  8  ω    -60.00  21.00   0.50    0.12    --  -47.28  57.00   0.00  162
  9  ω    -39.00  25.00   0.50    0.12    --  -47.28  38.00-120.00  128
 10  ω    -39.00  11.00   0.50    0.12    --  -47.28  38.00 -60.00  100
 11  ω     -7.00  19.00   0.50    0.12    --  -47.28  57.00 120.00   52
 12  ω    -61.00 -35.00   0.50    0.12    --  -47.28  57.00 120.00   52
 13  ω    -48.00 -21.00   0.50    0.50    --  -91.75  45.00 120.00   54
 14  ω    -48.00 -22.00   0.50    0.50    --  -91.75  45.00  60.00   52
 15  ω    -67.00 -28.00   0.50    0.50    --  -91.75 125.00   0.00   78
 16  ω    -49.00 -19.00   0.50    0.50    --  -91.75 125.00 -30.00   60
 17  ω    -83.00 -19.00   0.50    0.50    --  -91.75 125.00-150.00  128
 18  ω    -80.00 -41.00   0.50    0.50    --  -91.75 113.00-159.00   78
 19  ω    -75.00  -4.00   0.50    0.12    --  -47.28 113.00-159.00  142
 20  ω    -48.00 -23.00   0.50    0.50    --  -91.75  45.00-120.00   50
 21  ω   -143.00-116.00   0.50    0.50    --  -91.75 -61.00-180.00   54
 22  ω   -143.00 -84.00   0.50    0.50    --  -91.75 -45.00-150.00  118
 23  ω   -107.00 -81.00   0.50    0.50    --  -91.75 -61.00-180.00   52
 24  ω   -166.00 -88.00   0.50    0.50    --  -91.75 -30.00-120.00  156
 25  ω   -161.00 -87.00   0.50    0.50    --  -91.75 -45.00 120.00  148
 26  ω   -143.00 -86.00   0.50    0.50    --  -91.75 -15.00 150.00  114
 27  ω   -122.00 -83.00   0.50    0.50    --  -91.75-113.00 108.00   78
 28  ω   -115.00 -90.00   0.50    0.12    --  -47.28-125.00 -60.00   50
 29  ω   -119.00 -94.00   0.50    0.12    --  -47.28-125.00-150.00   50
 30  ω     80.00 112.00   0.50    0.50    --  105.91-125.00   0.00   64
 31  ω     68.00 112.00   0.50    0.50    --  105.91-125.00 -30.00   88
 32  ω     37.00  63.00   0.50    0.50    --  105.91-125.00   0.00   52
 33  ω     34.00  88.00   0.50    0.50    --  105.91-125.00  60.00  108
 34  ω     74.00 108.00   0.50    0.50    --  105.91-113.00 108.00   68
 35  ω     27.00  81.00   0.50    0.12    --   47.28-113.00 108.00  108
 36  ω     45.00 105.00   0.50    0.50    --  105.91 -94.00  30.00  120
 37  ω     53.00  93.00   0.50    0.50    --  105.91 -94.00  60.00   80
 38  ω     33.00 100.00   0.50    0.50    --  105.91 -94.00 120.00  134
 39  ω     48.00  96.00   0.50    0.50    --  105.91 -94.00 150.00   96
 40  ω     34.00 104.00   0.50    0.50    --  105.91 -94.00 -60.00  140
 41  ω     81.00 106.00   0.50    0.50    --  105.91-101.00-165.47   50
 42  ω     37.00 100.00   0.50    0.50    --  105.91 -94.00-180.00  126
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C70 H72 N6 O2 Si2 P2 '






####################################################################### 
# 
# 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_LH-478_a
_database_code_depnum_ccdc_archive 'CCDC 2366470'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H73 N4 O2 P S Si, C7 H8'
_chemical_formula_sum            'C61 H81 N4 O2 P S Si'
_chemical_formula_weight         993.41
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

#

_cell_length_a                   9.95910(10)
_cell_length_b                   12.80600(10)
_cell_length_c                   22.0685(3)
_cell_angle_alpha                76.2790(10)
_cell_angle_beta                 89.3570(10)
_cell_angle_gamma                87.9160(10)
_cell_volume                     2732.39(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    16257
_cell_measurement_theta_min      3.6390
_cell_measurement_theta_max      76.6460
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.366
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32168
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.555
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9892
_reflns_number_gt                8612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0434P)²+1.1491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         9892
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Si1 Si 0.35941(4) 0.68631(3) 0.24412(2) 0.01783(9) Uani 1 1 d . . . . .
O1 O 0.35264(10) 0.90943(8) 0.07104(5) 0.0228(2) Uani 1 1 d . . . . .
N2 N 0.40429(12) 0.75420(10) 0.30526(6) 0.0215(3) Uani 1 1 d . . . . .
S1 S 0.38810(3) 0.88173(3) 0.13662(2) 0.01788(9) Uani 1 1 d . . . . .
P1 P 0.46789(3) 0.66631(3) 0.11205(2) 0.01544(9) Uani 1 1 d . . . . .
O2 O 0.29698(10) 0.91998(8) 0.17905(5) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.20449(12) 0.74534(10) 0.27100(6) 0.0206(3) Uani 1 1 d . . . . .
N3 N 0.36445(13) 0.55149(10) 0.26123(6) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.32025(12) 0.51525(10) 0.32206(6) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.61255(16) 0.99462(11) 0.08791(7) 0.0246(3) Uani 1 1 d . . . . .
H3 H 0.582501 0.989250 0.048096 0.029 Uiso 1 1 calc R U . . .
C4 C 0.72983(16) 1.04699(12) 0.09322(8) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.780739 1.075865 0.056829 0.035 Uiso 1 1 calc R U . . .
C1 C 0.41602(14) 0.74562(11) 0.16391(7) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.53934(15) 0.95014(11) 0.14107(7) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.77429(16) 1.05799(12) 0.15088(8) 0.0294(4) Uani 1 1 d . . . . .
C6 C 0.69660(17) 1.01610(13) 0.20334(8) 0.0299(4) Uani 1 1 d . . . . .
H6 H 0.723677 1.024812 0.242934 0.036 Uiso 1 1 calc R U . . .
C7 C 0.58057(16) 0.96197(12) 0.19879(7) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.529432 0.933051 0.235101 0.031 Uiso 1 1 calc R U . . .
C8 C 0.90332(18) 1.11320(14) 0.15662(10) 0.0406(4) Uani 1 1 d . . . . .
H8A H 0.979883 1.068278 0.148349 0.061 Uiso 1 1 calc R U . . .
H8B H 0.910527 1.124238 0.198899 0.061 Uiso 1 1 calc R U . . .
H8C H 0.903311 1.182912 0.126349 0.061 Uiso 1 1 calc R U . . .
C9 C 0.56449(14) 0.54724(11) 0.15407(6) 0.0177(3) Uani 1 1 d . . . . .
H9 H 0.500560 0.506396 0.185408 0.021 Uiso 1 1 calc R U . . .
C10 C 0.68409(15) 0.56798(12) 0.19225(7) 0.0214(3) Uani 1 1 d . . . . .
H10A H 0.758106 0.598333 0.163933 0.026 Uiso 1 1 calc R U . . .
H10B H 0.656930 0.620485 0.216955 0.026 Uiso 1 1 calc R U . . .
C11 C 0.73162(17) 0.46219(13) 0.23573(7) 0.0273(3) Uani 1 1 d . . . . .
H11A H 0.658464 0.433885 0.265124 0.033 Uiso 1 1 calc R U . . .
H11B H 0.809104 0.475049 0.260391 0.033 Uiso 1 1 calc R U . . .
C12 C 0.77288(18) 0.37901(13) 0.19866(8) 0.0315(4) Uani 1 1 d . . . . .
H12A H 0.853298 0.403430 0.173186 0.038 Uiso 1 1 calc R U . . .
H12B H 0.796948 0.309700 0.228011 0.038 Uiso 1 1 calc R U . . .
C13 C 0.66011(17) 0.36225(12) 0.15603(7) 0.0272(3) Uani 1 1 d . . . . .
H13A H 0.584791 0.327337 0.181801 0.033 Uiso 1 1 calc R U . . .
H13B H 0.693343 0.313629 0.129920 0.033 Uiso 1 1 calc R U . . .
C14 C 0.60901(15) 0.46893(11) 0.11369(7) 0.0206(3) Uani 1 1 d . . . . .
H14A H 0.532257 0.456025 0.088604 0.025 Uiso 1 1 calc R U . . .
H14B H 0.681299 0.500708 0.084719 0.025 Uiso 1 1 calc R U . . .
C15 C 0.32646(14) 0.61132(11) 0.07765(6) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.365828 0.575422 0.045604 0.022 Uiso 1 1 calc R U . . .
C16 C 0.25041(15) 0.52508(12) 0.12460(7) 0.0225(3) Uani 1 1 d . . . . .
H16A H 0.312844 0.463928 0.142581 0.027 Uiso 1 1 calc R U . . .
H16B H 0.215361 0.555722 0.159070 0.027 Uiso 1 1 calc R U . . .
C17 C 0.13388(15) 0.48510(13) 0.09274(8) 0.0263(3) Uani 1 1 d . . . . .
H17A H 0.170202 0.446830 0.061723 0.032 Uiso 1 1 calc R U . . .
H17B H 0.082950 0.433269 0.124296 0.032 Uiso 1 1 calc R U . . .
C18 C 0.03888(15) 0.57695(13) 0.06012(8) 0.0265(3) Uani 1 1 d . . . . .
H18A H -0.033638 0.548116 0.039151 0.032 Uiso 1 1 calc R U . . .
H18B H -0.002854 0.612362 0.091311 0.032 Uiso 1 1 calc R U . . .
C19 C 0.11597(15) 0.65868(13) 0.01222(7) 0.0258(3) Uani 1 1 d . . . . .
H19A H 0.054129 0.718851 -0.007959 0.031 Uiso 1 1 calc R U . . .
H19B H 0.152367 0.624258 -0.020485 0.031 Uiso 1 1 calc R U . . .
C20 C 0.23118(15) 0.70233(12) 0.04294(7) 0.0221(3) Uani 1 1 d . . . . .
H20A H 0.193987 0.742857 0.072695 0.027 Uiso 1 1 calc R U . . .
H20B H 0.282228 0.752626 0.010606 0.027 Uiso 1 1 calc R U . . .
C21 C 0.56352(14) 0.74199(11) 0.04438(6) 0.0185(3) Uani 1 1 d . . . . .
H21 H 0.518547 0.814908 0.031484 0.022 Uiso 1 1 calc R U . . .
C22 C 0.70997(14) 0.75966(11) 0.06025(7) 0.0203(3) Uani 1 1 d . . . . .
H22A H 0.711371 0.791578 0.096929 0.024 Uiso 1 1 calc R U . . .
H22B H 0.760065 0.689568 0.071086 0.024 Uiso 1 1 calc R U . . .
C23 C 0.77840(15) 0.83427(12) 0.00498(7) 0.0246(3) Uani 1 1 d . . . . .
H23A H 0.732166 0.906002 -0.003819 0.030 Uiso 1 1 calc R U . . .
H23B H 0.872835 0.843066 0.015836 0.030 Uiso 1 1 calc R U . . .
C24 C 0.77529(16) 0.78945(13) -0.05319(7) 0.0268(3) Uani 1 1 d . . . . .
H24A H 0.813076 0.842250 -0.088943 0.032 Uiso 1 1 calc R U . . .
H24B H 0.832058 0.722632 -0.046355 0.032 Uiso 1 1 calc R U . . .
C25 C 0.63285(16) 0.76544(13) -0.06855(7) 0.0247(3) Uani 1 1 d . . . . .
H25A H 0.635683 0.730042 -0.103873 0.030 Uiso 1 1 calc R U . . .
H25B H 0.580166 0.834003 -0.081887 0.030 Uiso 1 1 calc R U . . .
C26 C 0.56222(15) 0.69306(12) -0.01319(7) 0.0213(3) Uani 1 1 d . . . . .
H26A H 0.608090 0.621180 -0.002913 0.026 Uiso 1 1 calc R U . . .
H26B H 0.468188 0.684023 -0.024545 0.026 Uiso 1 1 calc R U . . .
C27 C 0.27325(15) 0.77903(11) 0.31310(7) 0.0204(3) Uani 1 1 d . . . . .
C28 C 0.22110(15) 0.84396(12) 0.35643(7) 0.0236(3) Uani 1 1 d . . . . .
C29 C 0.22828(18) 0.95528(13) 0.33496(8) 0.0321(4) Uani 1 1 d . . . . .
H29 H 0.265507 0.985118 0.295052 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1811(2) 1.02180(14) 0.37188(9) 0.0394(4) Uani 1 1 d . . . . .
H30 H 0.184677 1.097634 0.357139 0.047 Uiso 1 1 calc R U . . .
C31 C 0.12876(19) 0.97833(14) 0.43028(9) 0.0372(4) Uani 1 1 d . . . . .
H31 H 0.097189 1.024445 0.455716 0.045 Uiso 1 1 calc R U . . .
C32 C 0.12201(17) 0.86803(14) 0.45194(8) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.086320 0.838596 0.492225 0.038 Uiso 1 1 calc R U . . .
C33 C 0.16745(16) 0.80031(13) 0.41476(7) 0.0252(3) Uani 1 1 d . . . . .
H33 H 0.161779 0.724579 0.429240 0.030 Uiso 1 1 calc R U . . .
C34 C 0.05843(15) 0.74771(12) 0.25890(7) 0.0237(3) Uani 1 1 d . . . . .
C35 C 0.00265(18) 0.64481(15) 0.29960(11) 0.0436(5) Uani 1 1 d . . . . .
H35A H -0.093340 0.641977 0.291068 0.065 Uiso 1 1 calc R U . . .
H35B H 0.015116 0.644177 0.343673 0.065 Uiso 1 1 calc R U . . .
H35C H 0.050374 0.582235 0.290176 0.065 Uiso 1 1 calc R U . . .
C36 C 0.04166(18) 0.74965(19) 0.19033(9) 0.0452(5) Uani 1 1 d . . . . .
H36A H 0.078391 0.815779 0.164776 0.068 Uiso 1 1 calc R U . . .
H36B H -0.053987 0.747241 0.180987 0.068 Uiso 1 1 calc R U . . .
H36C H 0.089756 0.687172 0.180976 0.068 Uiso 1 1 calc R U . . .
C37 C -0.01639(18) 0.84594(14) 0.27201(9) 0.0368(4) Uani 1 1 d . . . . .
H37A H 0.027673 0.911282 0.249790 0.055 Uiso 1 1 calc R U . . .
H37B H -0.015481 0.841721 0.316931 0.055 Uiso 1 1 calc R U . . .
H37C H -0.109501 0.848020 0.257748 0.055 Uiso 1 1 calc R U . . .
C38 C 0.51308(15) 0.74007(13) 0.35296(7) 0.0256(3) Uani 1 1 d . . . . .
C39 C 0.54219(19) 0.84530(15) 0.37106(8) 0.0349(4) Uani 1 1 d . . . . .
H39A H 0.559866 0.901262 0.333345 0.052 Uiso 1 1 calc R U . . .
H39B H 0.620987 0.834333 0.398343 0.052 Uiso 1 1 calc R U . . .
H39C H 0.464346 0.867626 0.393089 0.052 Uiso 1 1 calc R U . . .
C40 C 0.47683(17) 0.65475(14) 0.41172(8) 0.0303(4) Uani 1 1 d . . . . .
H40A H 0.453590 0.588438 0.400046 0.045 Uiso 1 1 calc R U . . .
H40B H 0.399892 0.681192 0.432557 0.045 Uiso 1 1 calc R U . . .
H40C H 0.553847 0.640091 0.440101 0.045 Uiso 1 1 calc R U . . .
C41 C 0.63697(16) 0.70004(16) 0.32303(8) 0.0338(4) Uani 1 1 d . . . . .
H41A H 0.619426 0.630386 0.314106 0.051 Uiso 1 1 calc R U . . .
H41B H 0.713246 0.691933 0.351642 0.051 Uiso 1 1 calc R U . . .
H41C H 0.657980 0.752027 0.284088 0.051 Uiso 1 1 calc R U . . .
C42 C 0.29243(15) 0.41459(12) 0.34089(7) 0.0224(3) Uani 1 1 d . . . . .
C43 C 0.24544(15) 0.37667(12) 0.40583(7) 0.0240(3) Uani 1 1 d . . . . .
C44 C 0.20012(16) 0.44949(13) 0.44084(8) 0.0282(3) Uani 1 1 d . . . . .
H44 H 0.200967 0.524565 0.422707 0.034 Uiso 1 1 calc R U . . .
C45 C 0.15430(17) 0.41344(15) 0.50133(8) 0.0322(4) Uani 1 1 d . . . . .
H45 H 0.124315 0.464031 0.524246 0.039 Uiso 1 1 calc R U . . .
C46 C 0.15161(18) 0.30450(15) 0.52890(8) 0.0343(4) Uani 1 1 d . . . . .
H46 H 0.119052 0.280105 0.570288 0.041 Uiso 1 1 calc R U . . .
C47 C 0.19704(19) 0.23166(14) 0.49529(8) 0.0343(4) Uani 1 1 d . . . . .
H47 H 0.197049 0.156770 0.514016 0.041 Uiso 1 1 calc R U . . .
C48 C 0.24251(17) 0.26700(13) 0.43455(8) 0.0298(4) Uani 1 1 d . . . . .
H48 H 0.272246 0.215791 0.412009 0.036 Uiso 1 1 calc R U . . .
C49 C 0.29999(18) 0.33672(12) 0.29960(7) 0.0284(4) Uani 1 1 d . . . . .
C50 C 0.4135(2) 0.27270(14) 0.29687(9) 0.0404(4) Uani 1 1 d . . . . .
H50 H 0.491451 0.280503 0.319628 0.049 Uiso 1 1 calc R U . . .
C51 C 0.4144(3) 0.19651(16) 0.26077(11) 0.0601(7) Uani 1 1 d . . . . .
H51 H 0.492753 0.152599 0.259333 0.072 Uiso 1 1 calc R U . . .
C52 C 0.3032(4) 0.18472(17) 0.22753(9) 0.0682(9) Uani 1 1 d . . . . .
H52 H 0.303725 0.132149 0.203531 0.082 Uiso 1 1 calc R U . . .
C53 C 0.1917(3) 0.24898(17) 0.22908(10) 0.0667(8) Uani 1 1 d . . . . .
H53 H 0.115131 0.241846 0.205267 0.080 Uiso 1 1 calc R U . . .
C54 C 0.1882(2) 0.32505(14) 0.26508(9) 0.0451(5) Uani 1 1 d . . . . .
H54 H 0.109445 0.368812 0.265976 0.054 Uiso 1 1 calc R U . . .
C55A C 0.3259(10) 0.8287(10) 0.5812(6) 0.059(2) Uani 0.579(7) 1 d . . P A 1
C56A C 0.3563(5) 0.7300(5) 0.5655(3) 0.0484(12) Uani 0.579(7) 1 d . . P A 1
H56A H 0.439283 0.719683 0.545719 0.058 Uiso 0.579(7) 1 calc R U P A 1
C57A C 0.2662(5) 0.6480(5) 0.5788(2) 0.0557(14) Uani 0.579(7) 1 d . . P A 1
H57A H 0.290209 0.582642 0.567548 0.067 Uiso 0.579(7) 1 calc R U P A 1
C58A C 0.1478(5) 0.6552(5) 0.6064(2) 0.0624(16) Uani 0.579(7) 1 d . . P A 1
H58A H 0.087904 0.597440 0.613648 0.075 Uiso 0.579(7) 1 calc R U P A 1
C59A C 0.1142(8) 0.7520(11) 0.6245(3) 0.076(3) Uani 0.579(7) 1 d . . P A 1
H59A H 0.031076 0.760286 0.644656 0.091 Uiso 0.579(7) 1 calc R U P A 1
C60A C 0.2046(7) 0.8347(6) 0.6123(3) 0.071(2) Uani 0.579(7) 1 d . . P A 1
H60A H 0.182526 0.898283 0.625832 0.086 Uiso 0.579(7) 1 calc R U P A 1
C61A C 0.4233(8) 0.9179(5) 0.5624(4) 0.104(3) Uani 0.579(7) 1 d . . P A 1
H61A H 0.499779 0.893267 0.540457 0.156 Uiso 0.579(7) 1 calc R U P A 1
H61B H 0.455312 0.938153 0.599704 0.156 Uiso 0.579(7) 1 calc R U P A 1
H61C H 0.378245 0.980268 0.534775 0.156 Uiso 0.579(7) 1 calc R U P A 1
C55B C 0.2939(11) 0.7186(5) 0.5909(3) 0.057(2) Uani 0.421(7) 1 d . . P A 2
C56B C 0.1686(10) 0.7291(10) 0.6223(5) 0.061(3) Uani 0.421(7) 1 d . . P A 2
H56B H 0.111386 0.669967 0.634690 0.073 Uiso 0.421(7) 1 calc R U P A 2
C57B C 0.1341(13) 0.8284(10) 0.6337(4) 0.079(3) Uani 0.421(7) 1 d . . P A 2
H57B H 0.053426 0.835917 0.655869 0.095 Uiso 0.421(7) 1 calc R U P A 2
C58B C 0.2124(8) 0.9166(7) 0.6140(3) 0.071(2) Uani 0.421(7) 1 d . . P A 2
H58B H 0.184590 0.983717 0.622133 0.086 Uiso 0.421(7) 1 calc R U P A 2
C59B C 0.3278(10) 0.9079(7) 0.5834(4) 0.073(2) Uani 0.421(7) 1 d . . P A 2
H59B H 0.382269 0.967980 0.568172 0.087 Uiso 0.421(7) 1 calc R U P A 2
C60B C 0.3641(15) 0.8042(14) 0.5750(8) 0.060(3) Uani 0.421(7) 1 d . . P A 2
H60B H 0.448514 0.796660 0.555740 0.072 Uiso 0.421(7) 1 calc R U P A 2
C61B C 0.3343(13) 0.6135(7) 0.5820(3) 0.076(3) Uani 0.421(7) 1 d . . P A 2
H61D H 0.260638 0.564121 0.594485 0.115 Uiso 0.421(7) 1 calc R U P A 2
H61E H 0.413538 0.586006 0.607637 0.115 Uiso 0.421(7) 1 calc R U P A 2
H61F H 0.356162 0.619157 0.537999 0.115 Uiso 0.421(7) 1 calc R U P A 2

#


#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N3 1.6765(12) . ?
Si1 N2 1.8368(13) . ?
Si1 C1 1.8437(15) . ?
Si1 N1 1.8469(13) . ?
Si1 C27 2.2842(15) . ?
O1 S1 1.4506(11) . ?
N2 C27 1.351(2) . ?
N2 C38 1.4953(19) . ?
S1 O2 1.4513(10) . ?
S1 C1 1.7171(14) . ?
S1 C2 1.7849(15) . ?
P1 C1 1.7629(14) . ?
P1 C9 1.8311(14) . ?
P1 C15 1.8456(14) . ?
P1 C21 1.8507(14) . ?
N1 C27 1.3207(19) . ?
N1 C34 1.4799(19) . ?
N3 N4 1.3847(17) . ?
N4 C42 1.2963(19) . ?
C3 C4 1.387(2) . ?
C3 C2 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C2 C7 1.386(2) . ?
C5 C6 1.394(2) . ?
C5 C8 1.510(2) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.533(2) . ?
C9 C14 1.5425(19) . ?
C9 H9 1.0000 . ?
C10 C11 1.525(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.5355(19) . ?
C15 C16 1.539(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.528(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.541(2) . ?
C21 C26 1.5444(19) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.529(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.487(2) . ?
C28 C33 1.386(2) . ?
C28 C29 1.396(2) . ?
C29 C30 1.379(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.519(2) . ?
C34 C37 1.524(2) . ?
C34 C35 1.527(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.522(2) . ?
C38 C39 1.532(2) . ?
C38 C40 1.533(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.477(2) . ?
C42 C49 1.502(2) . ?
C43 C48 1.398(2) . ?
C43 C44 1.405(2) . ?
C44 C45 1.383(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.382(3) . ?
C49 C54 1.388(3) . ?
C50 C51 1.398(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.367(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.363(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55A C60A 1.391(14) . ?
C55A C56A 1.410(10) . ?
C55A C61A 1.504(17) . ?
C56A C57A 1.381(8) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.331(8) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.418(12) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.390(15) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C55B C60B 1.30(2) . ?
C55B C56B 1.438(15) . ?
C55B C61B 1.448(12) . ?
C56B C57B 1.384(18) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.377(15) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.341(13) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.417(14) . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 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 Si1 N2 118.46(6) . . ?
N3 Si1 C1 112.66(6) . . ?
N2 Si1 C1 117.59(6) . . ?
N3 Si1 N1 113.64(6) . . ?
N2 Si1 N1 71.52(6) . . ?
C1 Si1 N1 117.06(6) . . ?
N3 Si1 C27 121.17(6) . . ?
N2 Si1 C27 36.26(5) . . ?
C1 Si1 C27 125.97(6) . . ?
N1 Si1 C27 35.32(5) . . ?
C27 N2 C38 126.78(12) . . ?
C27 N2 Si1 90.21(9) . . ?
C38 N2 Si1 135.51(10) . . ?
O1 S1 O2 117.04(6) . . ?
O1 S1 C1 111.67(6) . . ?
O2 S1 C1 108.73(6) . . ?
O1 S1 C2 105.05(7) . . ?
O2 S1 C2 104.01(6) . . ?
C1 S1 C2 109.85(7) . . ?
C1 P1 C9 110.00(6) . . ?
C1 P1 C15 113.22(7) . . ?
C9 P1 C15 104.30(6) . . ?
C1 P1 C21 113.02(6) . . ?
C9 P1 C21 111.06(6) . . ?
C15 P1 C21 104.82(6) . . ?
C27 N1 C34 131.34(13) . . ?
C27 N1 Si1 90.73(9) . . ?
C34 N1 Si1 137.61(10) . . ?
N4 N3 Si1 108.08(9) . . ?
C42 N4 N3 117.94(12) . . ?
C4 C3 C2 119.66(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.23(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
S1 C1 P1 119.92(8) . . ?
S1 C1 Si1 116.70(8) . . ?
P1 C1 Si1 122.40(8) . . ?
C7 C2 C3 119.97(14) . . ?
C7 C2 S1 118.69(11) . . ?
C3 C2 S1 121.30(12) . . ?
C4 C5 C6 118.10(15) . . ?
C4 C5 C8 121.07(16) . . ?
C6 C5 C8 120.82(17) . . ?
C7 C6 C5 121.19(16) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 119.79(15) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 109.58(11) . . ?
C10 C9 P1 116.22(10) . . ?
C14 C9 P1 114.39(10) . . ?
C10 C9 H9 105.2 . . ?
C14 C9 H9 105.2 . . ?
P1 C9 H9 105.2 . . ?
C11 C10 C9 109.10(12) . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 110.93(13) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 111.65(13) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.69(13) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C9 109.46(12) . . ?
C13 C14 H14A 109.8 . . ?
C9 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C9 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C20 C15 C16 111.70(12) . . ?
C20 C15 P1 110.67(10) . . ?
C16 C15 P1 113.88(10) . . ?
C20 C15 H15 106.7 . . ?
C16 C15 H15 106.7 . . ?
P1 C15 H15 106.7 . . ?
C17 C16 C15 110.60(12) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 112.10(13) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 109.98(13) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 110.89(13) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C15 111.48(12) . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C15 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 109.14(11) . . ?
C22 C21 P1 113.22(10) . . ?
C26 C21 P1 114.21(10) . . ?
C22 C21 H21 106.6 . . ?
C26 C21 H21 106.6 . . ?
P1 C21 H21 106.6 . . ?
C23 C22 C21 110.77(12) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.25(12) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.37(12) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 112.58(12) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C21 110.79(12) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N1 C27 N2 107.37(13) . . ?
N1 C27 C28 127.20(14) . . ?
N2 C27 C28 125.05(13) . . ?
N1 C27 Si1 53.95(7) . . ?
N2 C27 Si1 53.53(7) . . ?
C28 C27 Si1 177.18(11) . . ?
C33 C28 C29 120.17(14) . . ?
C33 C28 C27 124.00(13) . . ?
C29 C28 C27 115.82(13) . . ?
C30 C29 C28 119.77(16) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.10(16) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.39(15) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.99(15) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 119.57(15) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N1 C34 C36 107.05(13) . . ?
N1 C34 C37 113.46(13) . . ?
C36 C34 C37 108.35(15) . . ?
N1 C34 C35 107.36(13) . . ?
C36 C34 C35 110.32(16) . . ?
C37 C34 C35 110.25(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C41 105.62(12) . . ?
N2 C38 C39 112.32(13) . . ?
C41 C38 C39 110.02(14) . . ?
N2 C38 C40 110.79(12) . . ?
C41 C38 C40 108.74(14) . . ?
C39 C38 C40 109.26(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C43 117.55(13) . . ?
N4 C42 C49 123.56(13) . . ?
C43 C42 C49 118.83(13) . . ?
C48 C43 C44 117.45(14) . . ?
C48 C43 C42 121.35(14) . . ?
C44 C43 C42 121.20(14) . . ?
C45 C44 C43 120.94(15) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.78(16) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.05(16) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.57(16) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 121.20(16) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 118.74(17) . . ?
C50 C49 C42 121.83(16) . . ?
C54 C49 C42 119.38(16) . . ?
C49 C50 C51 120.3(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 120.5(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.49(19) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 119.9(2) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C60A C55A C56A 115.6(10) . . ?
C60A C55A C61A 125.8(9) . . ?
C56A C55A C61A 118.5(10) . . ?
C57A C56A C55A 120.4(8) . . ?
C57A C56A H56A 119.8 . . ?
C55A C56A H56A 119.8 . . ?
C58A C57A C56A 123.9(7) . . ?
C58A C57A H57A 118.0 . . ?
C56A C57A H57A 118.0 . . ?
C57A C58A C59A 117.7(7) . . ?
C57A C58A H58A 121.1 . . ?
C59A C58A H58A 121.1 . . ?
C60A C59A C58A 119.0(7) . . ?
C60A C59A H59A 120.5 . . ?
C58A C59A H59A 120.5 . . ?
C59A C60A C55A 123.2(8) . . ?
C59A C60A H60A 118.4 . . ?
C55A C60A H60A 118.4 . . ?
C55A C61A H61A 109.5 . . ?
C55A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C55A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60B C55B C56B 116.6(10) . . ?
C60B C55B C61B 125.3(14) . . ?
C56B C55B C61B 118.0(10) . . ?
C57B C56B C55B 117.7(9) . . ?
C57B C56B H56B 121.1 . . ?
C55B C56B H56B 121.1 . . ?
C58B C57B C56B 122.4(11) . . ?
C58B C57B H57B 118.8 . . ?
C56B C57B H57B 118.8 . . ?
C59B C58B C57B 120.1(10) . . ?
C59B C58B H58B 119.9 . . ?
C57B C58B H58B 119.9 . . ?
C58B C59B C60B 116.4(10) . . ?
C58B C59B H59B 121.8 . . ?
C60B C59B H59B 121.8 . . ?
C55B C60B C59B 126.7(14) . . ?
C55B C60B H60B 116.7 . . ?
C59B C60B H60B 116.7 . . ?
C55B C61B H61D 109.5 . . ?
C55B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C55B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 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
N3 Si1 N2 C27 -104.86(9) . . . . ?
C1 Si1 N2 C27 114.09(9) . . . . ?
N1 Si1 N2 C27 2.59(8) . . . . ?
N3 Si1 N2 C38 44.26(16) . . . . ?
C1 Si1 N2 C38 -96.79(15) . . . . ?
N1 Si1 N2 C38 151.71(15) . . . . ?
C27 Si1 N2 C38 149.12(19) . . . . ?
N3 Si1 N1 C27 111.07(9) . . . . ?
N2 Si1 N1 C27 -2.65(8) . . . . ?
C1 Si1 N1 C27 -114.83(9) . . . . ?
N3 Si1 N1 C34 -62.57(16) . . . . ?
N2 Si1 N1 C34 -176.29(16) . . . . ?
C1 Si1 N1 C34 71.53(16) . . . . ?
C27 Si1 N1 C34 -173.6(2) . . . . ?
N2 Si1 N3 N4 37.16(11) . . . . ?
C1 Si1 N3 N4 -179.98(9) . . . . ?
N1 Si1 N3 N4 -43.85(11) . . . . ?
C27 Si1 N3 N4 -4.77(12) . . . . ?
Si1 N3 N4 C42 167.37(11) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
O1 S1 C1 P1 25.91(11) . . . . ?
O2 S1 C1 P1 156.55(8) . . . . ?
C2 S1 C1 P1 -90.23(10) . . . . ?
O1 S1 C1 Si1 -143.05(8) . . . . ?
O2 S1 C1 Si1 -12.40(10) . . . . ?
C2 S1 C1 Si1 100.81(9) . . . . ?
C9 P1 C1 S1 152.87(8) . . . . ?
C15 P1 C1 S1 -90.89(10) . . . . ?
C21 P1 C1 S1 28.11(11) . . . . ?
C9 P1 C1 Si1 -38.83(11) . . . . ?
C15 P1 C1 Si1 77.41(10) . . . . ?
C21 P1 C1 Si1 -163.59(8) . . . . ?
N3 Si1 C1 S1 169.09(8) . . . . ?
N2 Si1 C1 S1 -47.70(10) . . . . ?
N1 Si1 C1 S1 34.56(10) . . . . ?
C27 Si1 C1 S1 -5.86(12) . . . . ?
N3 Si1 C1 P1 0.43(11) . . . . ?
N2 Si1 C1 P1 143.64(8) . . . . ?
N1 Si1 C1 P1 -134.10(8) . . . . ?
C27 Si1 C1 P1 -174.51(7) . . . . ?
C4 C3 C2 C7 2.6(2) . . . . ?
C4 C3 C2 S1 -179.84(11) . . . . ?
O1 S1 C2 C7 163.97(11) . . . . ?
O2 S1 C2 C7 40.44(13) . . . . ?
C1 S1 C2 C7 -75.79(13) . . . . ?
O1 S1 C2 C3 -13.59(13) . . . . ?
O2 S1 C2 C3 -137.12(12) . . . . ?
C1 S1 C2 C3 106.66(12) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C8 178.85(15) . . . . ?
C4 C5 C6 C7 2.0(2) . . . . ?
C8 C5 C6 C7 -177.68(15) . . . . ?
C5 C6 C7 C2 -0.9(2) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
S1 C2 C7 C6 -179.08(12) . . . . ?
C1 P1 C9 C10 -53.62(12) . . . . ?
C15 P1 C9 C10 -175.35(10) . . . . ?
C21 P1 C9 C10 72.26(12) . . . . ?
C1 P1 C9 C14 177.07(10) . . . . ?
C15 P1 C9 C14 55.35(12) . . . . ?
C21 P1 C9 C14 -57.05(12) . . . . ?
C14 C9 C10 C11 -61.79(15) . . . . ?
P1 C9 C10 C11 166.62(10) . . . . ?
C9 C10 C11 C12 58.90(17) . . . . ?
C10 C11 C12 C13 -54.90(18) . . . . ?
C11 C12 C13 C14 53.44(18) . . . . ?
C12 C13 C14 C9 -55.81(17) . . . . ?
C10 C9 C14 C13 60.08(15) . . . . ?
P1 C9 C14 C13 -167.37(10) . . . . ?
C1 P1 C15 C20 57.77(12) . . . . ?
C9 P1 C15 C20 177.34(10) . . . . ?
C21 P1 C15 C20 -65.84(11) . . . . ?
C1 P1 C15 C16 -69.04(12) . . . . ?
C9 P1 C15 C16 50.53(11) . . . . ?
C21 P1 C15 C16 167.34(10) . . . . ?
C20 C15 C16 C17 52.84(16) . . . . ?
P1 C15 C16 C17 179.11(10) . . . . ?
C15 C16 C17 C18 -55.25(17) . . . . ?
C16 C17 C18 C19 57.80(17) . . . . ?
C17 C18 C19 C20 -57.72(16) . . . . ?
C18 C19 C20 C15 56.39(16) . . . . ?
C16 C15 C20 C19 -53.94(16) . . . . ?
P1 C15 C20 C19 178.05(10) . . . . ?
C1 P1 C21 C22 77.22(11) . . . . ?
C9 P1 C21 C22 -46.96(12) . . . . ?
C15 P1 C21 C22 -159.02(10) . . . . ?
C1 P1 C21 C26 -157.04(10) . . . . ?
C9 P1 C21 C26 78.77(11) . . . . ?
C15 P1 C21 C26 -33.29(12) . . . . ?
C26 C21 C22 C23 58.70(15) . . . . ?
P1 C21 C22 C23 -172.90(10) . . . . ?
C21 C22 C23 C24 -57.69(16) . . . . ?
C22 C23 C24 C25 54.17(17) . . . . ?
C23 C24 C25 C26 -53.29(17) . . . . ?
C24 C25 C26 C21 55.19(16) . . . . ?
C22 C21 C26 C25 -57.07(15) . . . . ?
P1 C21 C26 C25 175.08(10) . . . . ?
C34 N1 C27 N2 177.87(14) . . . . ?
Si1 N1 C27 N2 3.58(11) . . . . ?
C34 N1 C27 C28 -8.9(2) . . . . ?
Si1 N1 C27 C28 176.80(13) . . . . ?
C34 N1 C27 Si1 174.29(18) . . . . ?
C38 N2 C27 N1 -156.92(13) . . . . ?
Si1 N2 C27 N1 -3.60(11) . . . . ?
C38 N2 C27 C28 29.7(2) . . . . ?
Si1 N2 C27 C28 -177.00(13) . . . . ?
C38 N2 C27 Si1 -153.32(16) . . . . ?
N1 C27 C28 C33 88.1(2) . . . . ?
N2 C27 C28 C33 -99.77(19) . . . . ?
N1 C27 C28 C29 -91.64(19) . . . . ?
N2 C27 C28 C29 80.4(2) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C27 C28 C29 C30 179.46(17) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C29 C28 C33 C32 -0.6(2) . . . . ?
C27 C28 C33 C32 179.65(15) . . . . ?
C31 C32 C33 C28 0.9(3) . . . . ?
C27 N1 C34 C36 153.29(16) . . . . ?
Si1 N1 C34 C36 -35.2(2) . . . . ?
C27 N1 C34 C37 33.8(2) . . . . ?
Si1 N1 C34 C37 -154.66(13) . . . . ?
C27 N1 C34 C35 -88.25(19) . . . . ?
Si1 N1 C34 C35 83.26(18) . . . . ?
C27 N2 C38 C41 173.49(14) . . . . ?
Si1 N2 C38 C41 33.34(19) . . . . ?
C27 N2 C38 C39 -66.58(19) . . . . ?
Si1 N2 C38 C39 153.27(12) . . . . ?
C27 N2 C38 C40 55.91(19) . . . . ?
Si1 N2 C38 C40 -84.24(17) . . . . ?
N3 N4 C42 C43 179.97(12) . . . . ?
N3 N4 C42 C49 -2.7(2) . . . . ?
N4 C42 C43 C48 -165.19(15) . . . . ?
C49 C42 C43 C48 17.3(2) . . . . ?
N4 C42 C43 C44 15.7(2) . . . . ?
C49 C42 C43 C44 -161.75(15) . . . . ?
C48 C43 C44 C45 -0.1(2) . . . . ?
C42 C43 C44 C45 179.01(15) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C45 C46 C47 C48 -1.1(3) . . . . ?
C46 C47 C48 C43 0.8(3) . . . . ?
C44 C43 C48 C47 -0.2(2) . . . . ?
C42 C43 C48 C47 -179.32(15) . . . . ?
N4 C42 C49 C50 94.3(2) . . . . ?
C43 C42 C49 C50 -88.42(19) . . . . ?
N4 C42 C49 C54 -88.5(2) . . . . ?
C43 C42 C49 C54 88.83(19) . . . . ?
C54 C49 C50 C51 -1.1(3) . . . . ?
C42 C49 C50 C51 176.18(16) . . . . ?
C49 C50 C51 C52 0.3(3) . . . . ?
C50 C51 C52 C53 0.9(3) . . . . ?
C51 C52 C53 C54 -1.3(3) . . . . ?
C50 C49 C54 C53 0.7(3) . . . . ?
C42 C49 C54 C53 -176.67(16) . . . . ?
C52 C53 C54 C49 0.6(3) . . . . ?
C60A C55A C56A C57A 2.5(12) . . . . ?
C61A C55A C56A C57A -176.4(6) . . . . ?
C55A C56A C57A C58A 0.0(9) . . . . ?
C56A C57A C58A C59A -1.6(8) . . . . ?
C57A C58A C59A C60A 0.6(8) . . . . ?
C58A C59A C60A C55A 2.1(10) . . . . ?
C56A C55A C60A C59A -3.5(12) . . . . ?
C61A C55A C60A C59A 175.2(8) . . . . ?
C60B C55B C56B C57B -1.0(14) . . . . ?
C61B C55B C56B C57B 176.5(8) . . . . ?
C55B C56B C57B C58B 2.6(13) . . . . ?
C56B C57B C58B C59B -1.0(13) . . . . ?
C57B C58B C59B C60B -2.0(13) . . . . ?
C56B C55B C60B C59B -2.3(19) . . . . ?
C61B C55B C60B C59B -179.6(10) . . . . ?
C58B C59B C60B C55B 3.9(19) . . . . ?

#

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.040
######### additional information out of the cif_od #######  
_audit_creation_date             2023-06-07
_cell_oxdiff_length_a            9.95905(12)
_cell_oxdiff_length_b            12.80602(13)
_cell_oxdiff_length_c            22.0685(2)
_cell_oxdiff_angle_alpha         76.2791(9)
_cell_oxdiff_angle_beta          89.3575(9)
_cell_oxdiff_angle_gamma         87.9162(9)
_cell_oxdiff_volume              2732.39(5)
_cell_oxdiff_measurement_reflns_used 16257
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 -6 0.0240
5 -1 -7 0.0268
0 -7 5 0.0300
-5 2 7 0.0274
-2 -1 -13 0.0164
2 1 13 0.0190
6 -2 3 0.0207
2 8 0 0.0228
-2 -8 -1 0.0247
-6 1 -3 0.0209
1 -1 -14 0.0162
-1 5 -8 0.0194

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.5387 6.5869 -5.7604 0.1196 0.5026 0.8562
5.4679 -1.4265 -7.4194 0.2205 0.9197 -0.3249
0.4630 -6.9992 4.5141 -0.0814 -0.3433 -0.9357
-5.4970 1.8819 7.1241 -0.2151 -0.8972 0.3858
-2.4870 -0.5819 -13.0734 -0.7847 0.4797 0.3926
2.3925 1.0558 13.2760 0.8031 -0.4911 -0.3373
6.0340 -1.5859 3.2781 0.6828 0.3721 -0.6288
1.7104 7.9204 0.4912 0.5386 0.2919 0.7904
-1.9290 -7.8637 -0.6100 -0.5634 -0.3054 -0.7677
-6.1382 1.0826 -3.3069 -0.7164 -0.3903 0.5782
0.9662 -0.7521 -13.9966 -0.4695 0.8638 0.1829
-1.3931 5.2689 -8.0933 -0.2272 0.4201 0.8786

#

_oxdiff_exptl_absorpt_empirical_full_min 0.761
_oxdiff_exptl_absorpt_empirical_full_max 1.674
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1036677000
_diffrn_orient_matrix_UB_12      0.0432387000
_diffrn_orient_matrix_UB_13      0.0383744000
_diffrn_orient_matrix_UB_21      0.0971951000
_diffrn_orient_matrix_UB_22      0.0193363000
_diffrn_orient_matrix_UB_23      -0.0560452000
_diffrn_orient_matrix_UB_31      -0.0613747000
_diffrn_orient_matrix_UB_32      0.1144980000
_diffrn_orient_matrix_UB_33      -0.0234537000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  20.00   0.50    3.50    --  -47.03  99.00  -2.00  196
  2  ω     27.00  54.00   0.50    3.50    --   47.03 -99.00-108.00   54
  3  ω   -128.00-102.00   0.50   14.00    --  -91.75 -99.00-108.00   52
  4  ω    -59.00 -31.00   0.50   14.00    --  -91.75  99.00  -2.00   56
  5  ω     66.00  92.00   0.50   14.00    --  105.91 -99.00-108.00   52
  6  ω    110.00 166.00   0.50   14.00    --  105.91  99.00  -2.00  112
  7  ω   -119.00 -77.00   0.50    3.50    --  -47.03-125.00  60.00   84
  8  ω    -60.00  25.00   0.50    3.50    --  -47.03  57.00 -30.00  170
  9  ω    -35.00  25.00   0.50    3.50    --  -47.03  38.00 -90.00  120
 10  ω   -108.00 -81.00   0.50    3.50    --  -47.03-125.00-120.00   54
 11  ω   -118.00 -84.00   0.50    3.50    --  -47.03-125.00   0.00   68
 12  ω    -15.00  27.00   0.50    3.50    --  -47.03  19.00-120.00   84
 13  ω   -159.00-108.00   0.50   14.00    --  -91.75 -30.00  90.00  102
 14  ω   -117.00 -91.00   0.50   14.00    --  -91.75 -77.00 120.00   52
 15  ω    -48.00 -22.00   0.50   14.00    --  -91.75  45.00   0.00   52
 16  ω    -48.00 -21.00   0.50   14.00    --  -91.75  45.00-150.00   54
 17  ω    -51.00 -19.00   0.50   14.00    --  -91.75  61.00-150.00   64
 18  ω   -101.00 -76.00   0.50   14.00    --  -91.75 -61.00 -30.00   50
 19  ω    -48.00 -20.00   0.50   14.00    --  -91.75  45.00  90.00   56
 20  ω    -47.00 -21.00   0.50   14.00    --  -91.75  45.00 -90.00   52
 21  ω   -162.00 -69.00   0.50   14.00    --  -91.75 -77.00-150.00  186
 22  ω    -46.00 -20.00   0.50   14.00    --  -91.75  45.00-180.00   52
 23  ω    -46.00 -21.00   0.50   14.00    --  -91.75  45.00  30.00   50
 24  ω     33.00  95.50   0.50   14.00    --  105.91 -94.00-180.00  125
 25  ω     61.00  97.00   0.50   14.00    --  105.91 -94.00-150.00   72
 26  ω     78.00 104.00   0.50   14.00    --  105.91 -94.00 -30.00   52
 27  ω     33.00  59.00   0.50   14.00    --  105.91 -94.00 -30.00   52
 28  ω     77.00  99.00   0.50   14.00    --  105.91 -94.00  30.00   44
 29  ω     81.00 100.50   0.50   14.00    --  105.91-125.00-180.00   39
 30  ω     41.00  72.00   0.50   14.00    --  105.91 -94.00  30.00   62
 31  ω     38.00  69.00   0.50   14.00    --  105.91-125.00-180.00   62
 32  ω     96.00 178.00   0.50   14.00    --  105.91  30.00  30.00  164
 33  ω     95.00 178.00   0.50   14.00    --  105.91  30.00 -60.00  166
 34  ω     33.00  58.00   0.50   14.00    --  105.91 -61.00 150.00   50
 35  ω     33.00 106.00   0.50   14.00    --  105.91-107.00 -66.67  146
 36  ω     99.00 177.00   0.50   14.00    --  105.91  45.00 -90.00  156
 37  ω     34.00  97.00   0.50   14.00    --  105.91 -94.00  60.00  126
 38  ω     66.00  93.50   0.50   14.00    --  105.91 -94.00 120.00   55
 39  ω     47.00 105.00   0.50   14.00    --  105.91 -94.00 -60.00  116
 40  ω     37.00 101.50   0.50   14.00    --  105.91 -77.00  60.00  129
;
_diffrn_oxdiff_digest_frames     
;
01903019875edf7a84ac1050f3413e0daf0356635fe
;
_diffrn_oxdiff_digest_hkl        
;
01fff5690cb2a1dfc6fbde38a7a51f276870ea
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C54 H55 N4 P S O2 Si'






####################################################################### 
# 
# 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_FK-494_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2366472'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H72 N3 O2 P S Si'
_chemical_formula_sum            'C46 H72 N3 O2 P S Si'
_chemical_formula_weight         790.18
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.42850(10)
_cell_length_b                   27.55120(10)
_cell_length_c                   14.39760(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.7750(10)
_cell_angle_gamma                90
_cell_volume                     4453.43(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66367
_cell_measurement_theta_min      3.2080
_cell_measurement_theta_max      76.5010
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            129827
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8107
_reflns_number_gt                7604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0441P)²+2.0830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8107
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23568(3) 0.66812(2) 0.19612(2) 0.01822(9) Uani 1 1 d . . . . .
P1 P 0.42169(3) 0.58382(2) 0.21623(2) 0.01960(9) Uani 1 1 d . . . . .
Si1 Si 0.42574(3) 0.66932(2) 0.36008(2) 0.01628(9) Uani 1 1 d . . . . .
O1 O 0.20710(9) 0.70555(3) 0.26089(7) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.51412(10) 0.72414(4) 0.33722(8) 0.0180(2) Uani 1 1 d . . . . .
C1 C 0.35322(12) 0.63697(5) 0.25617(9) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.25105(8) 0.68600(4) 0.10397(6) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.58335(10) 0.65437(4) 0.38925(8) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.36137(10) 0.67170(4) 0.45902(8) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.10674(12) 0.63033(5) 0.16968(9) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.06984(12) 0.60450(5) 0.24192(10) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.115419 0.605768 0.304222 0.027 Uiso 1 1 calc R U . . .
C4 C -0.03292(13) 0.57697(5) 0.22345(10) 0.0228(3) Uani 1 1 d . . . . .
H4 H -0.056850 0.559284 0.273375 0.027 Uiso 1 1 calc R U . . .
C5 C -0.10197(13) 0.57466(5) 0.13318(11) 0.0270(3) Uani 1 1 d . . . . .
C6 C -0.06516(14) 0.60155(6) 0.06199(11) 0.0331(4) Uani 1 1 d . . . . .
H6 H -0.112040 0.601076 0.000111 0.040 Uiso 1 1 calc R U . . .
C7 C 0.03860(13) 0.62908(6) 0.07931(10) 0.0268(3) Uani 1 1 d . . . . .
H7 H 0.062610 0.646909 0.029592 0.032 Uiso 1 1 calc R U . . .
C8 C -0.21240(15) 0.54355(7) 0.11417(12) 0.0381(4) Uani 1 1 d . . . . .
H8A H -0.247763 0.544966 0.046751 0.057 Uiso 1 1 calc R U . . .
H8B H -0.269938 0.555546 0.151377 0.057 Uiso 1 1 calc R U . . .
H8C H -0.191267 0.509902 0.132025 0.057 Uiso 1 1 calc R U . . .
C9 C 0.31060(13) 0.53386(5) 0.21195(9) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.233345 0.544552 0.172627 0.026 Uiso 1 1 calc R U . . .
C10 C 0.29129(13) 0.52287(5) 0.31251(10) 0.0241(3) Uani 1 1 d . . . . .
H10A H 0.367607 0.512403 0.351865 0.029 Uiso 1 1 calc R U . . .
H10B H 0.265172 0.552799 0.340762 0.029 Uiso 1 1 calc R U . . .
C11 C 0.19820(14) 0.48328(5) 0.31279(10) 0.0272(3) Uani 1 1 d . . . . .
H11A H 0.120290 0.494664 0.277513 0.033 Uiso 1 1 calc R U . . .
H11B H 0.189510 0.476475 0.378676 0.033 Uiso 1 1 calc R U . . .
C12 C 0.23394(15) 0.43675(5) 0.26744(11) 0.0300(3) Uani 1 1 d . . . . .
H12A H 0.306106 0.422939 0.307537 0.036 Uiso 1 1 calc R U . . .
H12B H 0.169063 0.412580 0.263243 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25883(15) 0.44685(5) 0.16857(11) 0.0299(3) Uani 1 1 d . . . . .
H13A H 0.183829 0.456559 0.126414 0.036 Uiso 1 1 calc R U . . .
H13B H 0.287738 0.416758 0.142806 0.036 Uiso 1 1 calc R U . . .
C14 C 0.35157(14) 0.48697(5) 0.16960(10) 0.0261(3) Uani 1 1 d . . . . .
H14A H 0.363384 0.493273 0.104285 0.031 Uiso 1 1 calc R U . . .
H14B H 0.428633 0.476341 0.207547 0.031 Uiso 1 1 calc R U . . .
C15 C 0.43314(13) 0.58798(5) 0.08870(10) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.481452 0.559056 0.077383 0.028 Uiso 1 1 calc R U . . .
C16 C 0.32058(13) 0.58506(5) 0.01150(10) 0.0247(3) Uani 1 1 d . . . . .
H16A H 0.272267 0.556697 0.023377 0.030 Uiso 1 1 calc R U . . .
H16B H 0.271948 0.614649 0.013452 0.030 Uiso 1 1 calc R U . . .
C17 C 0.35422(15) 0.58031(6) -0.08632(10) 0.0311(3) Uani 1 1 d . . . . .
H17A H 0.398157 0.549571 -0.089561 0.037 Uiso 1 1 calc R U . . .
H17B H 0.280878 0.579211 -0.135317 0.037 Uiso 1 1 calc R U . . .
C18 C 0.43138(16) 0.62287(6) -0.10601(11) 0.0339(4) Uani 1 1 d . . . . .
H18A H 0.383891 0.653118 -0.110672 0.041 Uiso 1 1 calc R U . . .
H18B H 0.456731 0.617703 -0.167361 0.041 Uiso 1 1 calc R U . . .
C19 C 0.54150(14) 0.62842(6) -0.02807(11) 0.0308(3) Uani 1 1 d . . . . .
H19A H 0.585304 0.658092 -0.039908 0.037 Uiso 1 1 calc R U . . .
H19B H 0.594929 0.600286 -0.029875 0.037 Uiso 1 1 calc R U . . .
C20 C 0.50846(13) 0.63170(5) 0.07036(10) 0.0262(3) Uani 1 1 d . . . . .
H20A H 0.582033 0.632868 0.119115 0.031 Uiso 1 1 calc R U . . .
H20B H 0.463216 0.661970 0.074994 0.031 Uiso 1 1 calc R U . . .
C21 C 0.61375(12) 0.69803(5) 0.36007(9) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.73798(12) 0.71241(5) 0.35536(9) 0.0194(3) Uani 1 1 d . . . . .
C23 C 0.78793(13) 0.69716(5) 0.27916(10) 0.0220(3) Uani 1 1 d . . . . .
H23 H 0.741000 0.679882 0.228361 0.026 Uiso 1 1 calc R U . . .
C24 C 0.90656(13) 0.70730(5) 0.27777(10) 0.0245(3) Uani 1 1 d . . . . .
H24 H 0.940881 0.696839 0.225968 0.029 Uiso 1 1 calc R U . . .
C25 C 0.97505(13) 0.73261(5) 0.35153(11) 0.0254(3) Uani 1 1 d . . . . .
H25 H 1.056228 0.739465 0.350385 0.031 Uiso 1 1 calc R U . . .
C26 C 0.92497(13) 0.74793(5) 0.42709(10) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.972248 0.765232 0.477671 0.030 Uiso 1 1 calc R U . . .
C27 C 0.80637(12) 0.73821(5) 0.42952(10) 0.0220(3) Uani 1 1 d . . . . .
H27 H 0.772185 0.749019 0.481157 0.026 Uiso 1 1 calc R U . . .
C28 C 0.49868(12) 0.77171(5) 0.28568(10) 0.0211(3) Uani 1 1 d . . . . .
C29 C 0.38375(13) 0.79489(5) 0.30440(11) 0.0268(3) Uani 1 1 d . . . . .
H29A H 0.365971 0.824023 0.265261 0.040 Uiso 1 1 calc R U . . .
H29B H 0.393597 0.803797 0.371306 0.040 Uiso 1 1 calc R U . . .
H29C H 0.318029 0.771691 0.288622 0.040 Uiso 1 1 calc R U . . .
C30 C 0.48982(14) 0.76232(5) 0.17979(10) 0.0270(3) Uani 1 1 d . . . . .
H30A H 0.420939 0.741498 0.156902 0.040 Uiso 1 1 calc R U . . .
H30B H 0.562562 0.746194 0.169073 0.040 Uiso 1 1 calc R U . . .
H30C H 0.480274 0.793259 0.145624 0.040 Uiso 1 1 calc R U . . .
C31 C 0.60124(13) 0.80710(5) 0.32006(11) 0.0255(3) Uani 1 1 d . . . . .
H31A H 0.672316 0.796578 0.296616 0.038 Uiso 1 1 calc R U . . .
H31B H 0.618443 0.807607 0.389342 0.038 Uiso 1 1 calc R U . . .
H31C H 0.578489 0.839732 0.296205 0.038 Uiso 1 1 calc R U . . .
C32 C 0.66283(12) 0.61499(5) 0.43692(10) 0.0212(3) Uani 1 1 d . . . . .
C33 C 0.75082(14) 0.63437(6) 0.52203(11) 0.0320(3) Uani 1 1 d . . . . .
H33A H 0.810323 0.654794 0.499993 0.048 Uiso 1 1 calc R U . . .
H33B H 0.790701 0.607091 0.558629 0.048 Uiso 1 1 calc R U . . .
H33C H 0.707850 0.653642 0.562020 0.048 Uiso 1 1 calc R U . . .
C34 C 0.73056(14) 0.59005(6) 0.36827(12) 0.0317(3) Uani 1 1 d . . . . .
H34A H 0.673988 0.578846 0.312679 0.048 Uiso 1 1 calc R U . . .
H34B H 0.774647 0.562215 0.399596 0.048 Uiso 1 1 calc R U . . .
H34C H 0.786487 0.613087 0.348507 0.048 Uiso 1 1 calc R U . . .
C35 C 0.58119(13) 0.57829(5) 0.47133(11) 0.0280(3) Uani 1 1 d . . . . .
H35A H 0.520733 0.567409 0.417899 0.042 Uiso 1 1 calc R U . . .
H35B H 0.542078 0.593440 0.519030 0.042 Uiso 1 1 calc R U . . .
H35C H 0.628142 0.550376 0.499241 0.042 Uiso 1 1 calc R U . . .
C36 C 0.24439(12) 0.64993(5) 0.45161(9) 0.0195(3) Uani 1 1 d . . . . .
H36 H 0.180013 0.666833 0.413993 0.023 Uiso 1 1 calc R U . . .
C37 C 0.21706(12) 0.60874(5) 0.49180(9) 0.0208(3) Uani 1 1 d . . . . .
C38 C 0.30165(13) 0.57313(5) 0.54868(10) 0.0234(3) Uani 1 1 d . . . . .
H38A H 0.382594 0.587384 0.561537 0.028 Uiso 1 1 calc R U . . .
H38B H 0.304589 0.543310 0.510831 0.028 Uiso 1 1 calc R U . . .
C39 C 0.26582(13) 0.55946(6) 0.64319(10) 0.0273(3) Uani 1 1 d . . . . .
H39A H 0.317348 0.532686 0.672930 0.033 Uiso 1 1 calc R U . . .
H39B H 0.278704 0.587722 0.686362 0.033 Uiso 1 1 calc R U . . .
C40 C 0.13594(14) 0.54376(6) 0.62983(11) 0.0302(3) Uani 1 1 d . . . . .
H40A H 0.125104 0.512942 0.593873 0.036 Uiso 1 1 calc R U . . .
H40B H 0.114357 0.537993 0.692372 0.036 Uiso 1 1 calc R U . . .
C41 C 0.05430(14) 0.58242(6) 0.57695(11) 0.0308(3) Uani 1 1 d . . . . .
H41A H 0.060247 0.612409 0.615420 0.037 Uiso 1 1 calc R U . . .
H41B H -0.029208 0.570960 0.567133 0.037 Uiso 1 1 calc R U . . .
C42 C 0.08783(12) 0.59370(6) 0.48095(10) 0.0253(3) Uani 1 1 d . . . . .
H42A H 0.073671 0.564588 0.440070 0.030 Uiso 1 1 calc R U . . .
H42B H 0.036334 0.620130 0.449709 0.030 Uiso 1 1 calc R U . . .
C43 C 0.38507(12) 0.70777(5) 0.54063(9) 0.0214(3) Uani 1 1 d . . . . .
C44 C 0.28485(14) 0.74562(6) 0.52815(11) 0.0279(3) Uani 1 1 d . . . . .
H44A H 0.275189 0.759884 0.464822 0.042 Uiso 1 1 calc R U . . .
H44B H 0.305061 0.771185 0.575767 0.042 Uiso 1 1 calc R U . . .
H44C H 0.210284 0.729949 0.535886 0.042 Uiso 1 1 calc R U . . .
C45 C 0.50453(13) 0.73351(5) 0.54675(10) 0.0253(3) Uani 1 1 d . . . . .
H45A H 0.567175 0.709407 0.545133 0.038 Uiso 1 1 calc R U . . .
H45B H 0.522804 0.751906 0.605957 0.038 Uiso 1 1 calc R U . . .
H45C H 0.500321 0.755749 0.493106 0.038 Uiso 1 1 calc R U . . .
C46 C 0.38922(15) 0.68078(6) 0.63430(10) 0.0297(3) Uani 1 1 d . . . . .
H46A H 0.312844 0.664502 0.633708 0.045 Uiso 1 1 calc R U . . .
H46B H 0.404290 0.703997 0.686751 0.045 Uiso 1 1 calc R U . . .
H46C H 0.453188 0.656590 0.642322 0.045 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
S1 O2 1.4563(9) . ?
S1 O1 1.4676(10) . ?
S1 C1 1.6895(14) . ?
S1 C2 1.7863(14) . ?
P1 C1 1.8042(13) . ?
P1 C9 1.8657(14) . ?
P1 C15 1.8685(14) . ?
Si1 N3 1.7222(11) . ?
Si1 C1 1.8046(13) . ?
Si1 N2 1.8188(11) . ?
Si1 N1 1.8797(11) . ?
Si1 C21 2.2897(14) . ?
N1 C21 1.3348(17) . ?
N1 C28 1.5004(17) . ?
N2 C21 1.3413(17) . ?
N2 C32 1.4966(17) . ?
N3 C36 1.4509(17) . ?
N3 C43 1.5241(17) . ?
C2 C7 1.386(2) . ?
C2 C3 1.3893(19) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 C8 1.508(2) . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5349(18) . ?
C9 C14 1.5385(19) . ?
C9 H9 1.0000 . ?
C10 C11 1.524(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.532(2) . ?
C15 C16 1.537(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.5333(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5360(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.4877(18) . ?
C22 C23 1.3928(19) . ?
C22 C27 1.394(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.5290(19) . ?
C28 C30 1.5309(19) . ?
C28 C31 1.5338(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.5202(19) . ?
C32 C34 1.528(2) . ?
C32 C33 1.529(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.337(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.5072(19) . ?
C37 C42 1.5137(19) . ?
C38 C39 1.5392(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.534(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.5263(19) . ?
C43 C46 1.5330(19) . ?
C43 C44 1.534(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O2 S1 O1 114.85(6) . . ?
O2 S1 C1 114.73(6) . . ?
O1 S1 C1 106.37(6) . . ?
O2 S1 C2 103.79(6) . . ?
O1 S1 C2 105.80(6) . . ?
C1 S1 C2 110.99(6) . . ?
C1 P1 C9 106.03(6) . . ?
C1 P1 C15 112.19(6) . . ?
C9 P1 C15 100.67(6) . . ?
N3 Si1 C1 120.23(6) . . ?
N3 Si1 N2 112.04(5) . . ?
C1 Si1 N2 111.16(6) . . ?
N3 Si1 N1 116.16(5) . . ?
C1 Si1 N1 115.48(6) . . ?
N2 Si1 N1 71.40(5) . . ?
N3 Si1 C21 122.20(5) . . ?
C1 Si1 C21 117.14(5) . . ?
N2 Si1 C21 35.84(5) . . ?
N1 Si1 C21 35.65(5) . . ?
C21 N1 C28 127.49(11) . . ?
C21 N1 Si1 89.17(8) . . ?
C28 N1 Si1 140.46(9) . . ?
S1 C1 P1 126.86(8) . . ?
S1 C1 Si1 111.79(7) . . ?
P1 C1 Si1 120.39(7) . . ?
C21 N2 C32 128.56(11) . . ?
C21 N2 Si1 91.59(8) . . ?
C32 N2 Si1 139.47(9) . . ?
C36 N3 C43 110.78(10) . . ?
C36 N3 Si1 116.98(8) . . ?
C43 N3 Si1 128.36(9) . . ?
C7 C2 C3 119.61(13) . . ?
C7 C2 S1 120.71(11) . . ?
C3 C2 S1 119.53(10) . . ?
C4 C3 C2 120.21(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.25(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.85(13) . . ?
C4 C5 C8 120.36(14) . . ?
C6 C5 C8 121.79(14) . . ?
C7 C6 C5 121.55(14) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 C6 119.51(13) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 108.43(11) . . ?
C10 C9 P1 109.36(9) . . ?
C14 C9 P1 112.15(10) . . ?
C10 C9 H9 109.0 . . ?
C14 C9 H9 109.0 . . ?
P1 C9 H9 109.0 . . ?
C11 C10 C9 111.55(11) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.89(12) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 110.86(12) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.83(12) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C9 110.43(12) . . ?
C13 C14 H14A 109.6 . . ?
C9 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C9 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 109.74(12) . . ?
C20 C15 P1 111.25(10) . . ?
C16 C15 P1 120.30(10) . . ?
C20 C15 H15 104.7 . . ?
C16 C15 H15 104.7 . . ?
P1 C15 H15 104.7 . . ?
C17 C16 C15 110.43(12) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.98(12) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.44(13) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.87(13) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C15 C20 C19 110.83(12) . . ?
C15 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N1 C21 N2 107.55(11) . . ?
N1 C21 C22 128.51(12) . . ?
N2 C21 C22 123.94(12) . . ?
N1 C21 Si1 55.17(7) . . ?
N2 C21 Si1 52.57(7) . . ?
C22 C21 Si1 174.60(10) . . ?
C23 C22 C27 120.22(13) . . ?
C23 C22 C21 119.39(12) . . ?
C27 C22 C21 120.25(12) . . ?
C24 C23 C22 119.73(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.27(13) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.89(13) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.61(14) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.28(13) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
N1 C28 C29 107.64(11) . . ?
N1 C28 C30 108.94(11) . . ?
C29 C28 C30 110.30(12) . . ?
N1 C28 C31 112.56(11) . . ?
C29 C28 C31 107.91(12) . . ?
C30 C28 C31 109.46(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C35 105.95(11) . . ?
N2 C32 C34 111.52(11) . . ?
C35 C32 C34 109.13(12) . . ?
N2 C32 C33 111.49(11) . . ?
C35 C32 C33 108.84(12) . . ?
C34 C32 C33 109.80(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N3 127.27(12) . . ?
C37 C36 H36 116.4 . . ?
N3 C36 H36 116.4 . . ?
C36 C37 C38 127.56(13) . . ?
C36 C37 C42 119.35(13) . . ?
C38 C37 C42 113.09(12) . . ?
C37 C38 C39 112.95(11) . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 111.83(12) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 110.85(12) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 111.06(12) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C41 111.46(12) . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N3 C43 C45 112.06(11) . . ?
N3 C43 C46 109.49(11) . . ?
C45 C43 C46 107.12(12) . . ?
N3 C43 C44 109.37(11) . . ?
C45 C43 C44 109.34(12) . . ?
C46 C43 C44 109.41(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
N3 Si1 N1 C21 109.50(8) . . . . ?
C1 Si1 N1 C21 -101.68(9) . . . . ?
N2 Si1 N1 C21 3.48(7) . . . . ?
N3 Si1 N1 C28 -90.70(14) . . . . ?
C1 Si1 N1 C28 58.12(15) . . . . ?
N2 Si1 N1 C28 163.28(15) . . . . ?
C21 Si1 N1 C28 159.80(18) . . . . ?
O2 S1 C1 P1 -56.59(11) . . . . ?
O1 S1 C1 P1 175.27(8) . . . . ?
C2 S1 C1 P1 60.64(11) . . . . ?
O2 S1 C1 Si1 112.14(7) . . . . ?
O1 S1 C1 Si1 -15.99(9) . . . . ?
C2 S1 C1 Si1 -130.62(7) . . . . ?
C9 P1 C1 S1 -68.74(10) . . . . ?
C15 P1 C1 S1 40.24(11) . . . . ?
C9 P1 C1 Si1 123.39(8) . . . . ?
C15 P1 C1 Si1 -127.63(8) . . . . ?
N3 Si1 C1 S1 75.22(9) . . . . ?
N2 Si1 C1 S1 -151.03(6) . . . . ?
N1 Si1 C1 S1 -72.24(8) . . . . ?
C21 Si1 C1 S1 -112.14(7) . . . . ?
N3 Si1 C1 P1 -115.22(8) . . . . ?
N2 Si1 C1 P1 18.53(10) . . . . ?
N1 Si1 C1 P1 97.32(8) . . . . ?
C21 Si1 C1 P1 57.42(10) . . . . ?
N3 Si1 N2 C21 -114.91(8) . . . . ?
C1 Si1 N2 C21 107.42(8) . . . . ?
N1 Si1 N2 C21 -3.47(7) . . . . ?
N3 Si1 N2 C32 57.85(15) . . . . ?
C1 Si1 N2 C32 -79.82(14) . . . . ?
N1 Si1 N2 C32 169.29(15) . . . . ?
C21 Si1 N2 C32 172.76(18) . . . . ?
C1 Si1 N3 C36 -4.45(12) . . . . ?
N2 Si1 N3 C36 -137.84(9) . . . . ?
N1 Si1 N3 C36 142.80(9) . . . . ?
C21 Si1 N3 C36 -176.71(9) . . . . ?
C1 Si1 N3 C43 -160.03(11) . . . . ?
N2 Si1 N3 C43 66.59(12) . . . . ?
N1 Si1 N3 C43 -12.78(13) . . . . ?
C21 Si1 N3 C43 27.71(13) . . . . ?
O2 S1 C2 C7 -8.37(13) . . . . ?
O1 S1 C2 C7 112.91(12) . . . . ?
C1 S1 C2 C7 -132.11(12) . . . . ?
O2 S1 C2 C3 176.09(11) . . . . ?
O1 S1 C2 C3 -62.64(12) . . . . ?
C1 S1 C2 C3 52.34(13) . . . . ?
C7 C2 C3 C4 1.3(2) . . . . ?
S1 C2 C3 C4 176.86(11) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C8 178.70(14) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C8 C5 C6 C7 -178.12(16) . . . . ?
C3 C2 C7 C6 -0.7(2) . . . . ?
S1 C2 C7 C6 -176.24(12) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C1 P1 C9 C10 -65.26(11) . . . . ?
C15 P1 C9 C10 177.73(10) . . . . ?
C1 P1 C9 C14 174.41(10) . . . . ?
C15 P1 C9 C14 57.41(11) . . . . ?
C14 C9 C10 C11 -59.21(16) . . . . ?
P1 C9 C10 C11 178.23(10) . . . . ?
C9 C10 C11 C12 57.62(16) . . . . ?
C10 C11 C12 C13 -54.14(17) . . . . ?
C11 C12 C13 C14 54.59(18) . . . . ?
C12 C13 C14 C9 -57.34(17) . . . . ?
C10 C9 C14 C13 58.43(15) . . . . ?
P1 C9 C14 C13 179.28(10) . . . . ?
C1 P1 C15 C20 60.19(12) . . . . ?
C9 P1 C15 C20 172.55(10) . . . . ?
C1 P1 C15 C16 -70.12(13) . . . . ?
C9 P1 C15 C16 42.24(12) . . . . ?
C20 C15 C16 C17 58.98(15) . . . . ?
P1 C15 C16 C17 -170.05(10) . . . . ?
C15 C16 C17 C18 -57.85(17) . . . . ?
C16 C17 C18 C19 54.86(18) . . . . ?
C17 C18 C19 C20 -53.59(18) . . . . ?
C16 C15 C20 C19 -57.43(16) . . . . ?
P1 C15 C20 C19 166.96(10) . . . . ?
C18 C19 C20 C15 55.09(17) . . . . ?
C28 N1 C21 N2 -168.61(12) . . . . ?
Si1 N1 C21 N2 -4.70(10) . . . . ?
C28 N1 C21 C22 11.2(2) . . . . ?
Si1 N1 C21 C22 175.07(12) . . . . ?
C28 N1 C21 Si1 -163.92(14) . . . . ?
C32 N2 C21 N1 -169.13(12) . . . . ?
Si1 N2 C21 N1 4.85(10) . . . . ?
C32 N2 C21 C22 11.1(2) . . . . ?
Si1 N2 C21 C22 -174.93(11) . . . . ?
C32 N2 C21 Si1 -173.99(15) . . . . ?
N1 C21 C22 C23 -100.06(17) . . . . ?
N2 C21 C22 C23 79.67(17) . . . . ?
N1 C21 C22 C27 84.10(18) . . . . ?
N2 C21 C22 C27 -96.16(16) . . . . ?
C27 C22 C23 C24 0.7(2) . . . . ?
C21 C22 C23 C24 -175.17(12) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 C22 0.6(2) . . . . ?
C23 C22 C27 C26 -0.8(2) . . . . ?
C21 C22 C27 C26 174.96(12) . . . . ?
C21 N1 C28 C29 -161.81(13) . . . . ?
Si1 N1 C28 C29 43.98(18) . . . . ?
C21 N1 C28 C30 78.58(16) . . . . ?
Si1 N1 C28 C30 -75.63(16) . . . . ?
C21 N1 C28 C31 -43.03(18) . . . . ?
Si1 N1 C28 C31 162.77(11) . . . . ?
C21 N2 C32 C35 168.99(13) . . . . ?
Si1 N2 C32 C35 -1.74(19) . . . . ?
C21 N2 C32 C34 -72.39(17) . . . . ?
Si1 N2 C32 C34 116.88(14) . . . . ?
C21 N2 C32 C33 50.73(18) . . . . ?
Si1 N2 C32 C33 -119.99(14) . . . . ?
C43 N3 C36 C37 -92.09(16) . . . . ?
Si1 N3 C36 C37 108.19(14) . . . . ?
N3 C36 C37 C38 -4.7(2) . . . . ?
N3 C36 C37 C42 175.88(12) . . . . ?
C36 C37 C38 C39 130.58(15) . . . . ?
C42 C37 C38 C39 -50.01(16) . . . . ?
C37 C38 C39 C40 50.86(17) . . . . ?
C38 C39 C40 C41 -54.32(17) . . . . ?
C39 C40 C41 C42 57.13(18) . . . . ?
C36 C37 C42 C41 -128.11(14) . . . . ?
C38 C37 C42 C41 52.42(16) . . . . ?
C40 C41 C42 C37 -55.95(17) . . . . ?
C36 N3 C43 C45 -176.66(11) . . . . ?
Si1 N3 C43 C45 -19.87(17) . . . . ?
C36 N3 C43 C46 64.63(14) . . . . ?
Si1 N3 C43 C46 -138.58(11) . . . . ?
C36 N3 C43 C44 -55.25(14) . . . . ?
Si1 N3 C43 C44 101.54(13) . . . . ?

#

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.040
######### additional information out of the cif_od #######  
_audit_creation_date             2022-04-14
_cell_oxdiff_length_a            11.42679(10)
_cell_oxdiff_length_b            27.5469(2)
_cell_oxdiff_length_c            14.40147(10)
_cell_oxdiff_angle_alpha         90.0224(6)
_cell_oxdiff_angle_beta          100.7647(7)
_cell_oxdiff_angle_gamma         89.9990(7)
_cell_oxdiff_volume              4453.42(6)
_cell_oxdiff_measurement_reflns_used 66367
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -18 0 0.0275
0 -8 8 0.0382
-1 18 0 0.0162
1 -2 -9 0.1036
0 18 0 0.0078
0 -18 0 0.0280
-5 0 -6 0.0967
6 -6 3 0.0245
3 17 0 0.0102
-7 -4 -2 0.0959
4 2 -9 0.0985
-3 -7 8 0.0542
-4 -14 3 0.0452

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.2060 -17.6108 0.2676 0.0305 0.1239 -0.9918
-0.1785 -8.2273 8.1945 -0.1843 -0.7719 -0.6084
-1.2393 17.6252 0.0830 -0.0391 -0.1600 0.9863
0.9929 -2.0048 -9.2759 0.2324 0.9711 0.0544
0.0478 17.8803 -0.0826 0.1319 -0.1931 0.9723
-0.0086 -17.8794 0.1302 -0.1274 0.1866 -0.9741
-4.8153 -0.1945 -5.8510 -0.5526 0.8026 0.2246
6.1548 -6.0050 2.6457 0.7239 -0.4424 -0.5293
2.7003 16.6074 0.0020 0.4664 -0.2863 0.8370
-6.5608 -4.0904 -2.1885 -0.8528 0.5219 -0.0187
3.6419 1.8554 -8.8012 0.5973 0.7791 0.1902
-2.9370 -6.9707 8.3282 -0.5355 -0.6978 -0.4758
-4.2351 -13.8739 3.4639 -0.6906 -0.0555 -0.7211

#

_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 1.859
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1298649000
_diffrn_orient_matrix_UB_12      0.0069699000
_diffrn_orient_matrix_UB_13      -0.0126636000
_diffrn_orient_matrix_UB_21      -0.0371287000
_diffrn_orient_matrix_UB_22      -0.0111901000
_diffrn_orient_matrix_UB_23      -0.1062453000
_diffrn_orient_matrix_UB_31      -0.0242911000
_diffrn_orient_matrix_UB_32      0.0543489000
_diffrn_orient_matrix_UB_33      -0.0202069000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -34.00   0.50    0.90    --  -47.28 -18.00  37.00  176
  2  ω    -23.00  28.00   0.50    0.90    --  -47.28  18.00-153.00  102
  3  ω    -27.00  29.00   0.50    0.90    --   47.28 -18.00  37.00  112
  4  ω     34.00 122.00   0.50    0.90    --   47.28  18.00-153.00  176
  5  ω   -166.00 -79.00   0.50    3.60    --  -91.75 -18.00  37.00  174
  6  ω     93.00 178.00   0.50    3.60    --  105.91  18.00-153.00  170
  7  ω    -23.00  28.00   0.50    0.90    --  -47.28  19.00-120.00  102
  8  ω    -23.00  28.00   0.50    0.90    --  -47.28  19.00   0.00  102
  9  ω    -70.00  25.00   0.50    0.90    --  -47.28  77.00 150.00  190
 10  ω    -86.00 -13.00   0.50    0.90    --  -47.28 125.00-180.00  146
 11  ω    -40.00  26.00   0.50    0.90    --  -47.28  38.00 -90.00  132
 12  ω    -24.00  62.00   0.50    0.90    --   47.28 -57.00-180.00  172
 13  ω   -166.00 -78.00   0.50    3.60    --  -91.75 -15.00 120.00  176
 14  ω    -48.00 -20.00   0.50    3.60    --  -91.75  45.00 -90.00   56
 15  ω    -85.00 -19.00   0.50    3.60    --  -91.75 125.00 -60.00  132
 16  ω    -48.00 -20.00   0.50    3.60    --  -91.75  45.00 150.00   56
 17  ω    -48.00 -20.00   0.50    3.60    --  -91.75  45.00 120.00   56
 18  ω   -102.00 -19.00   0.50    3.60    --  -91.75  77.00 -30.00  166
 19  ω    -85.00 -19.00   0.50    3.60    --  -91.75 125.00  30.00  132
 20  ω    -68.00 -19.00   0.50    3.60    --  -91.75  61.00  60.00   98
 21  ω     93.00 178.00   0.50    3.60    --  105.91  45.00 -60.00  170
 22  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00-150.00  146
 23  ω     34.00 112.00   0.50    3.60    --  105.91-125.00  60.00  156
 24  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00  30.00  146
 25  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00-120.00  146
 26  ω     34.00 112.00   0.50    3.60    --  105.91-125.00 120.00  156
 27  ω     92.00 178.00   0.50    3.60    --  105.91  15.00 -60.00  172
 28  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00 120.00  146
 29  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00   0.00  146
 30  ω     33.00 108.00   0.50    3.60    --  105.91 -77.00 120.00  150
 31  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00 -30.00  146
 32  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00 -60.00  146
 33  ω     33.00  74.00   0.50    3.60    --  105.91 -61.00-150.00   82
 34  ω     33.00 108.00   0.50    3.60    --  105.91-110.00 142.35  150
 35  ω     93.00 178.00   0.50    3.60    --  105.91  30.00-150.00  170
 36  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00-180.00  146
 37  ω     33.00  74.00   0.50    3.60    --  105.91 -61.00-120.00   82
 38  ω     93.00 178.00   0.50    3.60    --  105.91  45.00  60.00  170
 39  ω     35.00 122.00   0.50    0.90    --   47.28  19.00 -90.00  174
 40  ω     25.00 119.00   0.50    0.90    --   47.28  77.00 -60.00  188
 41  ω     25.00 119.00   0.50    0.90    --   47.28  77.00 120.00  188
 42  ω     25.00 119.00   0.50    0.90    --   47.28  77.00  90.00  188
 43  ω     25.00 119.00   0.50    0.90    --   47.28  77.00  30.00  188
 44  ω     25.00 119.00   0.50    0.90    --   47.28  77.00-180.00  188
 45  ω     25.00 119.00   0.50    0.90    --   47.28  77.00   0.00  188
 46  ω     25.00 119.00   0.50    0.90    --   47.28  77.00 -90.00  188
 47  ω     25.00 119.00   0.50    0.90    --   47.28  77.00-150.00  188
 48  ω   -163.00-102.00   0.50    3.60    --  -91.75 -75.00-141.94  122
 49  ω   -163.00 -73.00   0.50    3.60    --  -91.75 -66.00 -30.55  180
 50  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -76.00  49.21  188
 51  ω   -163.00 -70.00   0.50    3.60    --  -91.75 -74.00-106.87  186
 52  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -77.00-180.00  188
 53  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -77.00 130.81  188
 54  ω   -163.00 -71.00   0.50    3.60    --  -91.75 -71.00  11.90  184
 55  ω   -163.00 -71.00   0.50    3.60    --  -91.75 -72.00 -82.59  184
 56  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -77.00  83.00  188
;
_diffrn_oxdiff_digest_frames     
;
01cbb36508aa2f6ac2f37aeac8e77cfe4308538e22d
;
_diffrn_oxdiff_digest_hkl        
;
01498c9b30c299acc679647718a92c253f3024
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C50 H50 N3 O2 Si1 P1 S1 '






