# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2248995'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MR-320
_chemical_formula_moiety         'C18 H34 N6 S2 Si'
_chemical_formula_sum            'C18 H34 N6 S2 Si'
_chemical_formula_weight         426.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.9460(2)
_cell_length_b                   17.5161(5)
_cell_length_c                   15.1931(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.072(2)
_cell_angle_gamma                90
_cell_volume                     2298.85(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22274
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31639
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5051
_reflns_number_total             5538
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.7613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Si, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76763(4) 0.05250(2) 0.45448(2) 0.02500(8) Uani 1 1 d . . . . .
S2 S 0.87843(4) 0.61440(2) 0.40066(2) 0.03035(9) Uani 1 1 d . U . . .
Si Si 0.58007(3) 0.33370(2) 0.28007(2) 0.01302(7) Uani 1 1 d . U . . .
N1 N 0.64998(10) 0.18388(5) 0.36525(6) 0.01476(17) Uani 1 1 d . . . . .
N2 N 0.87051(10) 0.19941(5) 0.46446(6) 0.01713(18) Uani 1 1 d . . . . .
N3 N 0.74223(11) 0.47451(5) 0.36102(6) 0.01847(18) Uani 1 1 d . . . . .
N4 N 0.82694(11) 0.52129(5) 0.25102(6) 0.02023(19) Uani 1 1 d . . . . .
N5 N 0.40785(10) 0.35721(5) 0.30087(6) 0.01628(17) Uani 1 1 d . . . . .
N6 N 0.56263(10) 0.29636(5) 0.17428(6) 0.01560(17) Uani 1 1 d . . . . .
C1 C 0.68647(12) 0.26205(6) 0.36349(7) 0.01475(19) Uani 1 1 d . U . . .
C2 C 0.76225(12) 0.14556(6) 0.42737(7) 0.01647(19) Uani 1 1 d . U . . .
C3 C 0.82531(12) 0.26992(6) 0.42615(7) 0.0168(2) Uani 1 1 d . . . . .
H3 H 0.881649 0.316184 0.441011 0.020 Uiso 1 1 calc R . . . .
C4 C 0.51250(12) 0.14606(6) 0.30917(7) 0.0186(2) Uani 1 1 d . . . . .
H4A H 0.543876 0.106159 0.272433 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.447517 0.183590 0.268830 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.453845 0.123064 0.348620 0.028 Uiso 1 1 calc GR . . . .
C5 C 1.00995(13) 0.18334(8) 0.53609(8) 0.0255(2) Uani 1 1 d . . . . .
H5A H 1.083051 0.225743 0.540676 0.038 Uiso 1 1 calc GR . . . .
H5B H 1.057569 0.136212 0.521583 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.983217 0.177241 0.594284 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.70207(12) 0.42161(6) 0.28916(7) 0.0172(2) Uani 1 1 d . . . . .
C7 C 0.81676(13) 0.53586(6) 0.33749(8) 0.0200(2) Uani 1 1 d . U . . .
C8 C 0.75621(13) 0.45274(6) 0.22120(7) 0.0191(2) Uani 1 1 d . . . . .
H8 H 0.746738 0.430765 0.162837 0.023 Uiso 1 1 calc R . . . .
C9 C 0.71160(15) 0.46709(7) 0.45030(7) 0.0243(2) Uani 1 1 d . . . . .
H9A H 0.638190 0.425295 0.448895 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.667478 0.514856 0.465871 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.808559 0.456123 0.496166 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.89848(14) 0.57176(7) 0.19743(9) 0.0270(2) Uani 1 1 d . . . . .
H10A H 0.938783 0.541388 0.154514 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.983603 0.599856 0.238200 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.821164 0.607964 0.163551 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.32041(13) 0.42153(6) 0.25010(7) 0.0207(2) Uani 1 1 d . . . . .
H11A H 0.221633 0.401950 0.210843 0.025 Uiso 1 1 calc R . . . .
H11B H 0.380330 0.443322 0.209743 0.025 Uiso 1 1 calc R . . . .
C12 C 0.28488(16) 0.48479(7) 0.30988(10) 0.0325(3) Uani 1 1 d . . . . .
H12A H 0.381404 0.502598 0.351636 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.215575 0.465304 0.345131 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.234736 0.527317 0.271482 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.33665(13) 0.31950(7) 0.36550(8) 0.0224(2) Uani 1 1 d . . . . .
H13A H 0.329110 0.356489 0.413434 0.027 Uiso 1 1 calc R . . . .
H13B H 0.404474 0.277175 0.395314 0.027 Uiso 1 1 calc R . . . .
C14 C 0.17535(15) 0.28769(8) 0.32141(11) 0.0366(3) Uani 1 1 d . . . . .
H14A H 0.180150 0.254306 0.270446 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.103874 0.329954 0.298867 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.138663 0.258409 0.366643 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.41843(12) 0.29337(7) 0.10263(7) 0.0190(2) Uani 1 1 d . . . . .
H15A H 0.330644 0.299903 0.130397 0.023 Uiso 1 1 calc R . . . .
H15B H 0.408543 0.242339 0.073682 0.023 Uiso 1 1 calc R . . . .
C16 C 0.40762(15) 0.35389(8) 0.02955(8) 0.0280(3) Uani 1 1 d . . . . .
H16A H 0.312351 0.346356 -0.018965 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.497254 0.349679 0.004040 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.406273 0.404646 0.056467 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.70152(13) 0.27193(7) 0.14763(7) 0.0206(2) Uani 1 1 d . . . . .
H17A H 0.793981 0.286463 0.196454 0.025 Uiso 1 1 calc R . . . .
H17B H 0.706189 0.299802 0.091716 0.025 Uiso 1 1 calc R . . . .
C18 C 0.7082(2) 0.18718(8) 0.13012(12) 0.0428(4) Uani 1 1 d . . . . .
H18A H 0.618819 0.172374 0.080565 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.706272 0.158985 0.185521 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.803853 0.175261 0.112913 0.064 Uiso 1 1 calc GR . . . .


_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 C2 1.6788(11) . ?
S2 C7 1.6860(11) . ?
Si N5 1.7018(9) . ?
Si N6 1.7043(9) . ?
Si C1 1.8602(10) . ?
Si C6 1.8717(11) . ?
N1 C1 1.4095(13) . ?
N1 C2 1.3627(13) . ?
N1 C4 1.4602(13) . ?
N2 C2 1.3644(14) . ?
N2 C3 1.3802(14) . ?
N2 C5 1.4538(13) . ?
N3 C6 1.4056(13) . ?
N3 C7 1.3605(14) . ?
N3 C9 1.4578(14) . ?
N4 C7 1.3644(15) . ?
N4 C8 1.3778(14) . ?
N4 C10 1.4578(14) . ?
N5 C11 1.4704(13) . ?
N5 C13 1.4601(13) . ?
N6 C15 1.4566(13) . ?
N6 C17 1.4672(13) . ?
C1 C3 1.3612(14) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.3631(15) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5179(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5293(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5197(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5121(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N5 Si N6 113.75(4) . . ?
N5 Si C1 111.36(4) . . ?
N5 Si C6 109.02(5) . . ?
N6 Si C1 106.79(4) . . ?
N6 Si C6 107.09(5) . . ?
C1 Si C6 108.64(5) . . ?
C1 N1 C4 126.42(9) . . ?
C2 N1 C1 111.04(9) . . ?
C2 N1 C4 122.54(9) . . ?
C2 N2 C3 110.23(9) . . ?
C2 N2 C5 123.64(10) . . ?
C3 N2 C5 126.10(10) . . ?
C6 N3 C9 126.30(9) . . ?
C7 N3 C6 111.12(9) . . ?
C7 N3 C9 122.58(9) . . ?
C7 N4 C8 109.86(9) . . ?
C7 N4 C10 124.98(10) . . ?
C8 N4 C10 125.14(10) . . ?
C11 N5 Si 118.15(7) . . ?
C13 N5 Si 126.14(7) . . ?
C13 N5 C11 115.70(9) . . ?
C15 N6 Si 124.38(7) . . ?
C15 N6 C17 115.61(8) . . ?
C17 N6 Si 119.72(7) . . ?
N1 C1 Si 126.04(7) . . ?
C3 C1 Si 128.34(8) . . ?
C3 C1 N1 105.00(9) . . ?
N1 C2 S1 128.10(8) . . ?
N1 C2 N2 105.17(9) . . ?
N2 C2 S1 126.72(8) . . ?
N2 C3 H3 125.7 . . ?
C1 C3 N2 108.56(9) . . ?
C1 C3 H3 125.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 Si 128.76(8) . . ?
C8 C6 Si 126.04(8) . . ?
C8 C6 N3 104.79(9) . . ?
N3 C7 S2 127.23(9) . . ?
N3 C7 N4 105.38(9) . . ?
N4 C7 S2 127.36(9) . . ?
N4 C8 H8 125.6 . . ?
C6 C8 N4 108.83(10) . . ?
C6 C8 H8 125.6 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 108.7 . . ?
N5 C11 H11B 108.7 . . ?
N5 C11 C12 114.27(9) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 . . ?
N5 C13 C14 113.40(10) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 108.9 . . ?
N6 C15 H15B 108.9 . . ?
N6 C15 C16 113.37(9) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 108.7 . . ?
N6 C17 H17B 108.7 . . ?
N6 C17 C18 114.20(10) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2248998'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MR-422P4
_chemical_formula_moiety         'C36 H70 N7 P S2 Si'
_chemical_formula_sum            'C36 H70 N7 P S2 Si'
_chemical_formula_weight         724.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2626(6)
_cell_length_b                   12.9308(6)
_cell_length_c                   16.1840(7)
_cell_angle_alpha                77.944(4)
_cell_angle_beta                 87.125(4)
_cell_angle_gamma                66.062(4)
_cell_volume                     2105.12(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.71
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XRed 1.15'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15616
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5199
_reflns_number_total             8143
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C31 \\sim C31A \\sim C32 \\sim C32A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C34 \\sim C35 \\sim C35 \\sim C36: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B),
 C29(H29A,H29B), C29(H29C,H29D), C30(H30A,H30B), C30A(H30C,H30D), C31(H31A,
 H31B), C31A(H31C,H31D), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C),
 C32A(H32D,H32E,H32F), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.88817(6) 0.23897(6) -0.04870(4) 0.03442(17) Uani 1 1 d . U . . .
S2 S 0.63524(8) 0.18869(6) 0.58011(4) 0.0468(2) Uani 1 1 d . U . . .
P1 P 0.66195(6) 0.37281(5) 0.24371(4) 0.02333(14) Uani 1 1 d . U . . .
Si1 Si 0.74466(6) 0.05457(5) 0.26434(4) 0.02032(14) Uani 1 1 d . U . . .
N1 N 0.79007(17) 0.14385(16) 0.09058(11) 0.0241(4) Uani 1 1 d . U . . .
N2 N 0.78349(17) 0.31287(16) 0.09504(11) 0.0235(4) Uani 1 1 d . U . . .
N3 N 0.50082(19) 0.43742(17) 0.21838(12) 0.0302(4) Uani 1 1 d . U . . .
N4 N 0.64199(18) -0.00870(17) 0.25127(12) 0.0278(4) Uani 1 1 d . U . . .
N5 N 0.89821(18) -0.04996(16) 0.28806(12) 0.0258(4) Uani 1 1 d . U . . .
N6 N 0.64439(19) 0.29053(17) 0.41548(12) 0.0272(4) Uani 1 1 d . U . . .
N7 N 0.6931(2) 0.10717(17) 0.43358(11) 0.0280(4) Uani 1 1 d . U . . .
C1 C 0.8197(2) 0.2316(2) 0.04635(13) 0.0247(4) Uani 1 1 d . U . . .
C2 C 0.7386(2) 0.16717(19) 0.16891(13) 0.0212(4) Uani 1 1 d . U . . .
C3 C 0.7334(2) 0.27464(19) 0.17056(13) 0.0213(4) Uani 1 1 d . U . . .
C4 C 0.8106(2) 0.0395(2) 0.05943(14) 0.0276(5) Uani 1 1 d . U . . .
H4A H 0.8052 -0.0202 0.1071 0.033 Uiso 1 1 calc R U . . .
H4B H 0.8990 0.0089 0.0374 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7118(3) 0.0617(2) -0.00993(16) 0.0362(6) Uani 1 1 d . U . . .
H5A H 0.7129 0.1252 -0.0560 0.043 Uiso 1 1 calc R U . . .
H5B H 0.6238 0.0872 0.0132 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7387(3) -0.0448(3) -0.04618(17) 0.0439(6) Uani 1 1 d . U . . .
H6A H 0.6822 -0.0215 -0.0976 0.053 Uiso 1 1 calc R U . . .
H6B H 0.8300 -0.0748 -0.0635 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7166(4) -0.1410(3) 0.0138(2) 0.0568(8) Uani 1 1 d . U . . .
H7A H 0.7804 -0.1723 0.0613 0.085 Uiso 1 1 calc R U . . .
H7B H 0.7264 -0.2024 -0.0161 0.085 Uiso 1 1 calc R U . . .
H7C H 0.6286 -0.1108 0.0351 0.085 Uiso 1 1 calc R U . . .
C8 C 0.8253(2) 0.4082(2) 0.08008(14) 0.0271(5) Uani 1 1 d . U . . .
H8A H 0.7599 0.4740 0.1018 0.033 Uiso 1 1 calc R U . . .
H8B H 0.8302 0.4342 0.0185 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9569(3) 0.3735(3) 0.12273(17) 0.0402(6) Uani 1 1 d . U . . .
H9A H 1.0248 0.3176 0.0940 0.048 Uiso 1 1 calc R U . . .
H9B H 0.9567 0.3346 0.1823 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9907(3) 0.4783(3) 0.1206(2) 0.0541(7) Uani 1 1 d . U . . .
H10A H 1.0847 0.4495 0.1346 0.065 Uiso 1 1 calc R U . . .
H10B H 0.9745 0.5250 0.0622 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9170(4) 0.5546(3) 0.1791(2) 0.0661(9) Uani 1 1 d . U . . .
H11A H 0.8236 0.5835 0.1661 0.099 Uiso 1 1 calc R U . . .
H11B H 0.9423 0.6199 0.1723 0.099 Uiso 1 1 calc R U . . .
H11C H 0.9365 0.5106 0.2375 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4234(2) 0.3712(2) 0.21208(16) 0.0330(5) Uani 1 1 d . U . . .
H12 H 0.4794 0.2881 0.2355 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3043(3) 0.4049(3) 0.2668(2) 0.0498(7) Uani 1 1 d . U . . .
H13A H 0.3323 0.3947 0.3254 0.075 Uiso 1 1 calc R U . . .
H13B H 0.2581 0.3556 0.2645 0.075 Uiso 1 1 calc R U . . .
H13C H 0.2463 0.4860 0.2456 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3861(3) 0.3796(3) 0.12050(18) 0.0495(7) Uani 1 1 d . U . . .
H14A H 0.3347 0.4607 0.0943 0.074 Uiso 1 1 calc R U . . .
H14B H 0.3347 0.3343 0.1196 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4651 0.3493 0.0890 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4355(3) 0.5644(2) 0.18572(18) 0.0410(6) Uani 1 1 d . U . . .
H15 H 0.3460 0.5799 0.1660 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4989(4) 0.6071(3) 0.1094(2) 0.0786(12) Uani 1 1 d . U . . .
H16A H 0.5776 0.6122 0.1277 0.118 Uiso 1 1 calc R U . . .
H16B H 0.4382 0.6837 0.0800 0.118 Uiso 1 1 calc R U . . .
H16C H 0.5220 0.5530 0.0710 0.118 Uiso 1 1 calc R U . . .
C17 C 0.4180(3) 0.6332(3) 0.2541(2) 0.0568(8) Uani 1 1 d . U . . .
H17A H 0.3736 0.6052 0.3014 0.085 Uiso 1 1 calc R U . . .
H17B H 0.3659 0.7152 0.2310 0.085 Uiso 1 1 calc R U . . .
H17C H 0.5034 0.6235 0.2740 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5201(2) 0.0578(2) 0.20091(17) 0.0359(6) Uani 1 1 d . U . . .
H18A H 0.5118 0.0114 0.1618 0.043 Uiso 1 1 calc R U . . .
H18B H 0.5243 0.1289 0.1662 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3990(3) 0.0918(3) 0.2534(2) 0.0519(8) Uani 1 1 d . U . . .
H19A H 0.3226 0.1421 0.2161 0.078 Uiso 1 1 calc R U . . .
H19B H 0.4087 0.1331 0.2951 0.078 Uiso 1 1 calc R U . . .
H19C H 0.3878 0.0221 0.2826 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6488(3) -0.1177(2) 0.30590(16) 0.0363(6) Uani 1 1 d . U . . .
H20A H 0.5804 -0.0996 0.3480 0.044 Uiso 1 1 calc R U . . .
H20B H 0.7340 -0.1568 0.3372 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6320(4) -0.2002(3) 0.2576(2) 0.0566(8) Uani 1 1 d . U . . .
H21A H 0.6964 -0.2154 0.2137 0.085 Uiso 1 1 calc R U . . .
H21B H 0.5443 -0.1654 0.2312 0.085 Uiso 1 1 calc R U . . .
H21C H 0.6443 -0.2731 0.2967 0.085 Uiso 1 1 calc R U . . .
C22 C 0.9505(2) -0.1568(2) 0.25437(16) 0.0335(5) Uani 1 1 d . U . . .
H22A H 1.0089 -0.1489 0.2080 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8777 -0.1670 0.2304 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0256(3) -0.2641(2) 0.32203(19) 0.0526(8) Uani 1 1 d . U . . .
H23A H 1.0544 -0.3331 0.2974 0.079 Uiso 1 1 calc R U . . .
H23B H 0.9690 -0.2710 0.3690 0.079 Uiso 1 1 calc R U . . .
H23C H 1.1015 -0.2570 0.3430 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9993(2) -0.0177(2) 0.31441(16) 0.0335(5) Uani 1 1 d . U . . .
H24A H 1.0580 -0.0827 0.3575 0.040 Uiso 1 1 calc R U . . .
H24B H 0.9572 0.0497 0.3415 0.040 Uiso 1 1 calc R U . . .
C25 C 1.0805(3) 0.0122(3) 0.24314(19) 0.0503(8) Uani 1 1 d . U . . .
H25A H 1.0234 0.0761 0.1998 0.076 Uiso 1 1 calc R U . . .
H25B H 1.1272 -0.0555 0.2181 0.076 Uiso 1 1 calc R U . . .
H25C H 1.1431 0.0354 0.2656 0.076 Uiso 1 1 calc R U . . .
C26 C 0.7025(2) 0.14575(19) 0.34693(13) 0.0222(4) Uani 1 1 d . U . . .
C27 C 0.6716(2) 0.26130(19) 0.33602(13) 0.0212(4) Uani 1 1 d . U . . .
C28 C 0.6576(2) 0.1954(2) 0.47570(14) 0.0285(5) Uani 1 1 d . U . . .
C29 C 0.6132(4) 0.4027(3) 0.43500(18) 0.0559(8) Uani 1 1 d . U . . .
H29A H 0.5597 0.4118 0.4856 0.067 Uiso 0.661(6) 1 calc R U P A 1
H29B H 0.5643 0.4651 0.3869 0.067 Uiso 0.661(6) 1 calc R U P A 1
H29C H 0.5310 0.4546 0.4026 0.067 Uiso 0.339(6) 1 calc R U P A 2
H29D H 0.5906 0.3942 0.4952 0.067 Uiso 0.339(6) 1 calc R U P A 2
C30 C 0.7502(8) 0.4080(6) 0.4526(4) 0.0660(14) Uani 0.661(6) 1 d . U P A 1
H30A H 0.8014 0.4054 0.4009 0.079 Uiso 0.661(6) 1 calc R U P A 1
H30B H 0.8022 0.3431 0.4984 0.079 Uiso 0.661(6) 1 calc R U P A 1
C30A C 0.6851(15) 0.4644(12) 0.4263(8) 0.067(2) Uani 0.339(6) 1 d . U P A 2
H30C H 0.6270 0.5478 0.4156 0.080 Uiso 0.339(6) 1 calc R U P A 2
H30D H 0.7399 0.4498 0.3767 0.080 Uiso 0.339(6) 1 calc R U P A 2
C31 C 0.7075(9) 0.5314(6) 0.4806(4) 0.0872(16) Uani 0.661(6) 1 d . U P A 1
H31A H 0.6395 0.5925 0.4403 0.105 Uiso 0.661(6) 1 calc R U P A 1
H31B H 0.6707 0.5270 0.5374 0.105 Uiso 0.661(6) 1 calc R U P A 1
C31A C 0.7649(16) 0.4372(14) 0.4981(8) 0.090(2) Uani 0.339(6) 1 d . U P A 2
H31C H 0.7087 0.4501 0.5472 0.108 Uiso 0.339(6) 1 calc R U P A 2
H31D H 0.8218 0.3536 0.5080 0.108 Uiso 0.339(6) 1 calc R U P A 2
C32 C 0.8170(9) 0.5600(8) 0.4820(6) 0.1042(19) Uani 0.661(6) 1 d . U P A 1
H32A H 0.8578 0.5577 0.4271 0.156 Uiso 0.661(6) 1 calc R U P A 1
H32B H 0.8800 0.5041 0.5264 0.156 Uiso 0.661(6) 1 calc R U P A 1
H32C H 0.7885 0.6379 0.4934 0.156 Uiso 0.661(6) 1 calc R U P A 1
C32A C 0.837(2) 0.4925(15) 0.4965(10) 0.097(2) Uani 0.339(6) 1 d . U P A 2
H32D H 0.8565 0.4940 0.5544 0.146 Uiso 0.339(6) 1 calc R U P A 2
H32E H 0.7914 0.5718 0.4646 0.146 Uiso 0.339(6) 1 calc R U P A 2
H32F H 0.9181 0.4540 0.4692 0.146 Uiso 0.339(6) 1 calc R U P A 2
C33 C 0.7156(3) -0.0107(2) 0.47699(16) 0.0486(7) Uani 1 1 d . U . . .
H33A H 0.6449 -0.0074 0.5167 0.058 Uiso 1 1 calc R U . . .
H33B H 0.7107 -0.0542 0.4346 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8399(4) -0.0739(3) 0.5239(2) 0.0697(9) Uani 1 1 d . U . . .
H34A H 0.8465 -0.0314 0.5665 0.084 Uiso 1 1 calc R U . . .
H34B H 0.9118 -0.0806 0.4847 0.084 Uiso 1 1 calc R U . . .
C35 C 0.8520(5) -0.1986(3) 0.5695(2) 0.0839(10) Uani 1 1 d . U . . .
H35A H 0.7695 -0.1922 0.5969 0.101 Uiso 1 1 calc R U . . .
H35B H 0.8662 -0.2466 0.5267 0.101 Uiso 1 1 calc R U . . .
C36 C 0.9576(6) -0.2552(5) 0.6325(3) 0.1279(18) Uani 1 1 d . U . . .
H36A H 1.0360 -0.2473 0.6087 0.192 Uiso 1 1 calc R U . . .
H36B H 0.9745 -0.3373 0.6495 0.192 Uiso 1 1 calc R U . . .
H36C H 0.9340 -0.2192 0.6819 0.192 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 C1 1.688(2) . ?
S2 C28 1.685(2) . ?
P1 N3 1.691(2) . ?
P1 C3 1.834(2) . ?
P1 C27 1.820(2) . ?
Si1 N4 1.708(2) . ?
Si1 N5 1.7083(19) . ?
Si1 C2 1.871(2) . ?
Si1 C26 1.882(2) . ?
N1 C1 1.362(3) . ?
N1 C2 1.407(3) . ?
N1 C4 1.466(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.400(3) . ?
N2 C8 1.461(3) . ?
N3 C12 1.468(3) . ?
N3 C15 1.488(3) . ?
N4 C18 1.466(3) . ?
N4 C20 1.474(3) . ?
N5 C22 1.474(3) . ?
N5 C24 1.470(3) . ?
N6 C27 1.400(3) . ?
N6 C28 1.360(3) . ?
N6 C29 1.447(3) . ?
N7 C26 1.401(3) . ?
N7 C28 1.362(3) . ?
N7 C33 1.462(3) . ?
C2 C3 1.373(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.508(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.542(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.485(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.530(3) . ?
C12 C14 1.531(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.512(4) . ?
C15 C17 1.517(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.532(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.363(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.613(8) . ?
C29 C30A 1.333(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.625(9) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.40(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.427(11) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.28(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.458(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.580(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.447(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 P1 C3 105.62(10) . . ?
N3 P1 C27 102.56(10) . . ?
C27 P1 C3 96.25(10) . . ?
N4 Si1 N5 109.25(10) . . ?
N4 Si1 C2 111.21(10) . . ?
N4 Si1 C26 116.74(10) . . ?
N5 Si1 C2 112.11(9) . . ?
N5 Si1 C26 107.95(10) . . ?
C2 Si1 C26 99.32(10) . . ?
C1 N1 C2 111.04(18) . . ?
C1 N1 C4 123.57(18) . . ?
C2 N1 C4 125.39(19) . . ?
C1 N2 C3 110.05(19) . . ?
C1 N2 C8 122.95(18) . . ?
C3 N2 C8 124.94(18) . . ?
C12 N3 P1 122.30(16) . . ?
C12 N3 C15 115.8(2) . . ?
C15 N3 P1 120.98(18) . . ?
C18 N4 Si1 120.56(17) . . ?
C18 N4 C20 114.3(2) . . ?
C20 N4 Si1 123.04(17) . . ?
C22 N5 Si1 123.52(16) . . ?
C24 N5 Si1 118.79(16) . . ?
C24 N5 C22 113.55(19) . . ?
C27 N6 C29 126.9(2) . . ?
C28 N6 C27 110.27(19) . . ?
C28 N6 C29 122.8(2) . . ?
C26 N7 C33 126.82(19) . . ?
C28 N7 C26 111.29(19) . . ?
C28 N7 C33 121.89(19) . . ?
N1 C1 S1 127.61(18) . . ?
N1 C1 N2 105.76(18) . . ?
N2 C1 S1 126.63(18) . . ?
N1 C2 Si1 124.79(16) . . ?
C3 C2 Si1 125.11(16) . . ?
C3 C2 N1 105.55(18) . . ?
N2 C3 P1 119.47(16) . . ?
C2 C3 P1 132.60(16) . . ?
C2 C3 N2 107.57(18) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.63(19) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.5(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.5(2) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 112.0(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.3(2) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 114.9(3) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12 106.9 . . ?
N3 C12 C13 111.4(2) . . ?
N3 C12 C14 112.5(2) . . ?
C13 C12 H12 106.9 . . ?
C13 C12 C14 111.8(2) . . ?
C14 C12 H12 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15 106.2 . . ?
N3 C15 C16 113.2(2) . . ?
N3 C15 C17 112.6(2) . . ?
C16 C15 H15 106.2 . . ?
C16 C15 C17 111.8(3) . . ?
C17 C15 H15 106.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 108.7 . . ?
N4 C18 H18B 108.7 . . ?
N4 C18 C19 114.1(2) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
N4 C20 C21 113.5(2) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.1 . . ?
N5 C22 H22B 109.1 . . ?
N5 C22 C23 112.5(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 108.6 . . ?
N5 C24 H24B 108.6 . . ?
N5 C24 C25 114.6(2) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 Si1 125.95(16) . . ?
C27 C26 Si1 128.32(16) . . ?
C27 C26 N7 105.71(18) . . ?
N6 C27 P1 119.47(16) . . ?
C26 C27 P1 133.06(16) . . ?
C26 C27 N6 107.47(18) . . ?
N6 C28 S2 127.18(18) . . ?
N6 C28 N7 105.26(18) . . ?
N7 C28 S2 127.56(18) . . ?
N6 C29 H29A 110.5 . . ?
N6 C29 H29B 110.5 . . ?
N6 C29 H29C 105.0 . . ?
N6 C29 H29D 105.0 . . ?
N6 C29 C30 106.3(3) . . ?
H29A C29 H29B 108.7 . . ?
H29C C29 H29D 105.9 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C30A C29 N6 129.1(6) . . ?
C30A C29 H29C 105.0 . . ?
C30A C29 H29D 105.0 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C29 C30 C31 103.5(6) . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C29 C30A H30C 109.2 . . ?
C29 C30A H30D 109.2 . . ?
C29 C30A C31A 112.1(11) . . ?
H30C C30A H30D 107.9 . . ?
C31A C30A H30C 109.2 . . ?
C31A C30A H30D 109.2 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.3(7) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30A C31A H31C 108.0 . . ?
C30A C31A H31D 108.0 . . ?
H31C C31A H31D 107.3 . . ?
C32A C31A C30A 117.1(14) . . ?
C32A C31A H31C 108.0 . . ?
C32A C31A H31D 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N7 C33 H33A 108.6 . . ?
N7 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 N7 114.4(3) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.9(3) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.4(4) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
P1 N3 C12 C13 126.8(2) . . . . ?
P1 N3 C12 C14 -106.8(2) . . . . ?
P1 N3 C15 C16 54.3(3) . . . . ?
P1 N3 C15 C17 -73.9(3) . . . . ?
Si1 N4 C18 C19 -105.4(2) . . . . ?
Si1 N4 C20 C21 -138.0(2) . . . . ?
Si1 N5 C22 C23 -136.4(2) . . . . ?
Si1 N5 C24 C25 -93.8(2) . . . . ?
Si1 C2 C3 P1 -31.4(3) . . . . ?
Si1 C2 C3 N2 155.75(15) . . . . ?
Si1 C26 C27 P1 -2.0(3) . . . . ?
Si1 C26 C27 N6 178.45(17) . . . . ?
N1 C2 C3 P1 171.73(17) . . . . ?
N1 C2 C3 N2 -1.1(2) . . . . ?
N1 C4 C5 C6 176.2(2) . . . . ?
N2 C8 C9 C10 -170.0(2) . . . . ?
N3 P1 C3 N2 93.59(18) . . . . ?
N3 P1 C3 C2 -78.6(2) . . . . ?
N3 P1 C27 N6 -81.53(19) . . . . ?
N3 P1 C27 C26 99.0(2) . . . . ?
N4 Si1 N5 C22 33.4(2) . . . . ?
N4 Si1 N5 C24 -171.03(16) . . . . ?
N4 Si1 C2 N1 -71.4(2) . . . . ?
N4 Si1 C2 C3 136.05(19) . . . . ?
N4 Si1 C26 N7 61.1(2) . . . . ?
N4 Si1 C26 C27 -117.0(2) . . . . ?
N5 Si1 N4 C18 -156.77(17) . . . . ?
N5 Si1 N4 C20 40.5(2) . . . . ?
N5 Si1 C2 N1 51.2(2) . . . . ?
N5 Si1 C2 C3 -101.32(19) . . . . ?
N5 Si1 C26 N7 -62.4(2) . . . . ?
N5 Si1 C26 C27 119.5(2) . . . . ?
N6 C29 C30 C31 -176.0(4) . . . . ?
N6 C29 C30A C31A -88.4(10) . . . . ?
N7 C26 C27 P1 179.62(18) . . . . ?
N7 C26 C27 N6 0.1(2) . . . . ?
N7 C33 C34 C35 178.8(2) . . . . ?
C1 N1 C2 Si1 -155.08(17) . . . . ?
C1 N1 C2 C3 1.9(2) . . . . ?
C1 N1 C4 C5 -74.0(3) . . . . ?
C1 N2 C3 P1 -173.93(15) . . . . ?
C1 N2 C3 C2 0.0(2) . . . . ?
C1 N2 C8 C9 -85.5(3) . . . . ?
C2 Si1 N4 C18 -32.5(2) . . . . ?
C2 Si1 N4 C20 164.81(17) . . . . ?
C2 Si1 N5 C22 -90.4(2) . . . . ?
C2 Si1 N5 C24 65.23(19) . . . . ?
C2 Si1 C26 N7 -179.37(19) . . . . ?
C2 Si1 C26 C27 2.5(2) . . . . ?
C2 N1 C1 S1 177.68(17) . . . . ?
C2 N1 C1 N2 -1.9(2) . . . . ?
C2 N1 C4 C5 106.3(2) . . . . ?
C3 P1 N3 C12 52.0(2) . . . . ?
C3 P1 N3 C15 -116.38(19) . . . . ?
C3 P1 C27 N6 170.90(18) . . . . ?
C3 P1 C27 C26 -8.6(2) . . . . ?
C3 N2 C1 S1 -178.43(17) . . . . ?
C3 N2 C1 N1 1.1(2) . . . . ?
C3 N2 C8 C9 76.5(3) . . . . ?
C4 N1 C1 S1 -2.1(3) . . . . ?
C4 N1 C1 N2 178.39(19) . . . . ?
C4 N1 C2 Si1 24.7(3) . . . . ?
C4 N1 C2 C3 -178.4(2) . . . . ?
C4 C5 C6 C7 69.0(3) . . . . ?
C8 N2 C1 S1 -14.0(3) . . . . ?
C8 N2 C1 N1 165.51(19) . . . . ?
C8 N2 C3 P1 22.1(3) . . . . ?
C8 N2 C3 C2 -164.0(2) . . . . ?
C8 C9 C10 C11 73.5(3) . . . . ?
C12 N3 C15 C16 -114.9(3) . . . . ?
C12 N3 C15 C17 117.0(3) . . . . ?
C15 N3 C12 C13 -64.2(3) . . . . ?
C15 N3 C12 C14 62.2(3) . . . . ?
C18 N4 C20 C21 58.3(3) . . . . ?
C20 N4 C18 C19 58.7(3) . . . . ?
C22 N5 C24 C25 64.1(3) . . . . ?
C24 N5 C22 C23 66.9(3) . . . . ?
C26 Si1 N4 C18 80.46(19) . . . . ?
C26 Si1 N4 C20 -82.2(2) . . . . ?
C26 Si1 N5 C22 161.25(18) . . . . ?
C26 Si1 N5 C24 -43.15(19) . . . . ?
C26 Si1 C2 N1 165.04(18) . . . . ?
C26 Si1 C2 C3 12.5(2) . . . . ?
C26 N7 C28 S2 -179.83(18) . . . . ?
C26 N7 C28 N6 0.0(3) . . . . ?
C26 N7 C33 C34 103.5(3) . . . . ?
C27 P1 N3 C12 -48.2(2) . . . . ?
C27 P1 N3 C15 143.36(18) . . . . ?
C27 P1 C3 N2 -161.48(17) . . . . ?
C27 P1 C3 C2 26.4(2) . . . . ?
C27 N6 C28 S2 179.87(19) . . . . ?
C27 N6 C28 N7 0.0(3) . . . . ?
C27 N6 C29 C30 -86.8(4) . . . . ?
C27 N6 C29 C30A -61.6(10) . . . . ?
C28 N6 C27 P1 -179.68(16) . . . . ?
C28 N6 C27 C26 -0.1(3) . . . . ?
C28 N6 C29 C30 89.7(3) . . . . ?
C28 N6 C29 C30A 114.8(9) . . . . ?
C28 N7 C26 Si1 -178.49(18) . . . . ?
C28 N7 C26 C27 -0.1(3) . . . . ?
C28 N7 C33 C34 -77.3(3) . . . . ?
C29 N6 C27 P1 -2.8(4) . . . . ?
C29 N6 C27 C26 176.8(3) . . . . ?
C29 N6 C28 S2 2.9(4) . . . . ?
C29 N6 C28 N7 -177.0(3) . . . . ?
C29 C30 C31 C32 -168.3(6) . . . . ?
C29 C30A C31A C32A -179.4(14) . . . . ?
C33 N7 C26 Si1 0.8(3) . . . . ?
C33 N7 C26 C27 179.3(2) . . . . ?
C33 N7 C28 S2 0.8(4) . . . . ?
C33 N7 C28 N6 -179.3(2) . . . . ?
C33 C34 C35 C36 -166.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2249000'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MR-619
_chemical_formula_moiety         '2(C30 H56 N6 P S2 Si), 1[C4H10O]'
_chemical_formula_sum            'C64 H122 N12 O P2 S4 Si2'
_chemical_formula_weight         1322.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.8922(6)
_cell_length_b                   14.1605(5)
_cell_length_c                   22.8124(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.215(2)
_cell_angle_gamma                90
_cell_volume                     8007.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22951
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7104
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 0 -2 1.5056
28 30 -1 0.7100
-1 2 -30 0.3141
-2 -2 30 0.2712
-30 -1 2 1.4541
-5 -5 -30 0.4059
-1 -30 -3 0.9171

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_size_rad          0.200
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_temperature      123.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 343 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9901
_reflns_number_total             14465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         14465
_refine_ls_number_restraints     667
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+26.4594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22T-C21T = C21A-C22A = C20A-C21A = C20A-C19A = C17A-C18T = C17A-C18A = C17A-
 C16A = C7-C6 = C6-C5 = C11-C10
 1.5 with sigma of 0.01
 C21T-C20A
 1.5 with sigma of 0.01
 C9-C8
 1.5 with sigma of 0.01
 C20A-C19A
 1.5 with sigma of 0.01
 C17A-C18A
 1.5 with sigma of 0.01
 C9S-C8
 1.5 with sigma of 0.01
 C19A-C20T = C20T-C21T
 1.5 with sigma of 0.01
 C10S-C9S = C10S-C11S
 1.5 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C20T)=Sof(H20C)=Sof(H20D)=Sof(C21T)=Sof(H21C)=
 Sof(H21D)=Sof(C22T)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(C18T)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(H8BE)=Sof(H8BF)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10E)=
 Sof(H10F)=Sof(C11S)=Sof(H11G)=Sof(H11H)=Sof(H11I)=1-FVAR(3)
 Sof(H8AC)=Sof(H8AD)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10C)=Sof(H10D)=
 Sof(C11)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8AC,H8AD), C8(H8BE,H8BF), C9(H9A,
 H9B), C9S(H9SA,H9SB), C10(H10C,H10D), C10S(H10E,H10F), C15(H15C,H15D),
 C16(H16C,H16D), C17(H17E,H17F), C19(H19E,H19F), C20(H20E,H20F), C21(H21E,H21F),
  C23(H23C,H23D), C25(H25C,H25D), C27(H27C,H27D), C29(H29C,H29D), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C17A(H17C,
 H17D), C19A(H19A,H19B), C19A(H19C,H19D), C20A(H20A,H20B), C20T(H20C,H20D),
 C21A(H21A,H21B), C21T(H21C,H21D), C23A(H23A,H23B), C25A(H25A,H25B), C27A(H27A,
 H27B), C29A(H29A,H29B)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11D,H11E,H11F), C11S(H11G,H11H,H11I), C18(H18G,H18H,
 H18I), C22(H22G,H22H,H22I), C24(H24D,H24E,H24F), C26(H26D,H26E,H26F), C28(H28D,
 H28E,H28F), C30(H30D,H30E,H30F), C7A(H7AA,H7AB,H7AC), C11A(H11A,H11B,H11C),
 C18A(H18A,H18B,H18C), C18T(H18D,H18E,H18F), C22A(H22A,H22B,H22C), C22T(H22D,
 H22E,H22F), C24A(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C28A(H28A,H28B,H28C),
 C30A(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.02989(7) 0.72663(15) 0.70888(8) 0.0755(5) Uani 1 1 d . U . . .
S2 S 0.16040(6) 0.28665(13) 0.38465(6) 0.0585(4) Uani 1 1 d . U . . .
P P 0.03809(5) 0.54321(11) 0.49730(5) 0.0420(3) Uani 1 1 d . U . . .
Si Si 0.11357(5) 0.39560(12) 0.61212(6) 0.0437(4) Uani 1 1 d . U . . .
N1 N 0.07121(18) 0.5618(4) 0.67128(19) 0.0553(10) Uani 1 1 d . U . . .
N2 N 0.03234(17) 0.6464(4) 0.60075(19) 0.0502(9) Uani 1 1 d . U . . .
N3 N 0.13934(16) 0.3235(3) 0.49826(18) 0.0452(9) Uani 1 1 d . U . . .
N4 N 0.09747(16) 0.4186(3) 0.43321(17) 0.0423(8) Uani 1 1 d . U . . .
N5 N 0.08689(16) 0.2951(4) 0.63911(18) 0.0480(9) Uani 1 1 d . U . . .
N6 N 0.17770(17) 0.4144(4) 0.64437(19) 0.0513(9) Uani 1 1 d . U . . .
C1 C 0.07632(19) 0.5100(4) 0.6193(2) 0.0447(9) Uani 1 1 d . U . . .
C2 C 0.0446(2) 0.6443(5) 0.6599(2) 0.0536(11) Uani 1 1 d . U . . .
C3 C 0.05202(19) 0.5648(4) 0.5762(2) 0.0435(9) Uani 1 1 d . U . . .
C4 C 0.0926(3) 0.5322(6) 0.7313(2) 0.0713(15) Uani 1 1 d . U . . .
H4A H 0.1074 0.5881 0.7532 0.086 Uiso 1 1 calc R U . . .
H4B H 0.1225 0.4868 0.7282 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0498(4) 0.4865(8) 0.7657(3) 0.107(2) Uani 1 1 d D U . . .
H5A H 0.0320 0.4353 0.7415 0.128 Uiso 1 1 calc R U . . .
H5B H 0.0221 0.5342 0.7727 0.128 Uiso 1 1 calc R U . . .
C6 C 0.0728(5) 0.4449(8) 0.8256(3) 0.129(3) Uani 1 1 d D U . . .
H6A H 0.0445 0.4083 0.8433 0.155 Uiso 1 1 calc R U . . .
H6B H 0.1031 0.4017 0.8197 0.155 Uiso 1 1 calc R U . . .
C7 C 0.0919(8) 0.5228(9) 0.8657(5) 0.240(10) Uani 1 1 d D U . . .
H7A H 0.1263 0.5471 0.8541 0.360 Uiso 1 1 calc R U . . .
H7B H 0.0970 0.4992 0.9062 0.360 Uiso 1 1 calc R U . . .
H7C H 0.0651 0.5737 0.8632 0.360 Uiso 1 1 calc R U . . .
C8 C 0.0071(2) 0.7278(4) 0.5700(3) 0.0603(12) Uani 1 1 d D U . . .
H8AC H -0.0236 0.7493 0.5913 0.072 Uiso 0.688(9) 1 calc R U P A 1
H8AD H -0.0075 0.7081 0.5301 0.072 Uiso 0.688(9) 1 calc R U P A 1
H8BE H -0.0128 0.7648 0.5979 0.072 Uiso 0.312(9) 1 calc R U P A 2
H8BF H -0.0193 0.7053 0.5380 0.072 Uiso 0.312(9) 1 calc R U P A 2
C9 C 0.0449(5) 0.8083(8) 0.5648(6) 0.081(3) Uani 0.688(9) 1 d D U P A 1
H9A H 0.0616 0.8253 0.6045 0.098 Uiso 0.688(9) 1 calc R U P A 1
H9B H 0.0741 0.7886 0.5408 0.098 Uiso 0.688(9) 1 calc R U P A 1
C9S C 0.0483(8) 0.7917(16) 0.5440(7) 0.064(3) Uani 0.312(9) 1 d D U P A 2
H9SA H 0.0668 0.7523 0.5162 0.077 Uiso 0.312(9) 1 calc R U P A 2
H9SB H 0.0274 0.8396 0.5200 0.077 Uiso 0.312(9) 1 calc R U P A 2
C10 C 0.0177(5) 0.8911(8) 0.5380(5) 0.090(3) Uani 0.688(9) 1 d D U P A 1
H10C H -0.0126 0.9090 0.5610 0.108 Uiso 0.688(9) 1 calc R U P A 1
H10D H 0.0025 0.8749 0.4976 0.108 Uiso 0.688(9) 1 calc R U P A 1
C10S C 0.0916(7) 0.8442(12) 0.5807(7) 0.066(4) Uani 0.312(9) 1 d D U P A 2
H10E H 0.1211 0.8587 0.5558 0.079 Uiso 0.312(9) 1 calc R U P A 2
H10F H 0.1065 0.8020 0.6128 0.079 Uiso 0.312(9) 1 calc R U P A 2
C11 C 0.0550(6) 0.9738(10) 0.5352(9) 0.140(6) Uani 0.688(9) 1 d D U P A 1
H11D H 0.0702 0.9742 0.4970 0.209 Uiso 0.688(9) 1 calc R U P A 1
H11E H 0.0842 0.9688 0.5668 0.209 Uiso 0.688(9) 1 calc R U P A 1
H11F H 0.0349 1.0324 0.5398 0.209 Uiso 0.688(9) 1 calc R U P A 1
C11S C 0.0741(10) 0.9345(14) 0.6076(11) 0.095(8) Uani 0.312(9) 1 d D U P A 2
H11G H 0.0664 0.9819 0.5767 0.142 Uiso 0.312(9) 1 calc R U P A 2
H11H H 0.1029 0.9575 0.6362 0.142 Uiso 0.312(9) 1 calc R U P A 2
H11I H 0.0415 0.9231 0.6276 0.142 Uiso 0.312(9) 1 calc R U P A 2
C12 C 0.10949(18) 0.3858(4) 0.5296(2) 0.0409(9) Uani 1 1 d . U . . .
C13 C 0.13204(19) 0.3423(4) 0.4389(2) 0.0440(10) Uani 1 1 d . U . . .
C14 C 0.08401(18) 0.4449(4) 0.4890(2) 0.0403(9) Uani 1 1 d . U . . .
C15 C 0.1760(2) 0.2507(4) 0.5217(2) 0.0496(11) Uani 1 1 d . U . . .
H15C H 0.1864 0.2640 0.5638 0.060 Uiso 1 1 calc R U . . .
H15D H 0.2091 0.2530 0.5008 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1526(3) 0.1528(5) 0.5161(3) 0.0705(15) Uani 1 1 d . U . . .
H16C H 0.1349 0.1444 0.4758 0.085 Uiso 1 1 calc R U . . .
H16D H 0.1246 0.1460 0.5440 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1950(3) 0.0750(6) 0.5284(4) 0.091(2) Uani 1 1 d . U . . .
H17E H 0.1783 0.0130 0.5183 0.110 Uiso 1 1 calc R U . . .
H17F H 0.2246 0.0848 0.5028 0.110 Uiso 1 1 calc R U . . .
C18 C 0.2175(4) 0.0733(7) 0.5891(4) 0.106(3) Uani 1 1 d . U . . .
H18G H 0.2469 0.0272 0.5936 0.159 Uiso 1 1 calc R U . . .
H18H H 0.1893 0.0553 0.6143 0.159 Uiso 1 1 calc R U . . .
H18I H 0.2313 0.1360 0.6004 0.159 Uiso 1 1 calc R U . . .
C19 C 0.0803(2) 0.4631(4) 0.3766(2) 0.0489(11) Uani 1 1 d . U . . .
H19E H 0.0452 0.4950 0.3794 0.059 Uiso 1 1 calc R U . . .
H19F H 0.0751 0.4138 0.3459 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1212(2) 0.5347(5) 0.3590(3) 0.0630(15) Uani 1 1 d . U . . .
H20E H 0.1238 0.5870 0.3879 0.076 Uiso 1 1 calc R U . . .
H20F H 0.1571 0.5042 0.3601 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1067(3) 0.5746(6) 0.2983(3) 0.084(2) Uani 1 1 d . U . . .
H21E H 0.1034 0.5219 0.2697 0.101 Uiso 1 1 calc R U . . .
H21F H 0.0711 0.6059 0.2976 0.101 Uiso 1 1 calc R U . . .
C22 C 0.1470(3) 0.6442(8) 0.2792(5) 0.140(4) Uani 1 1 d . U . . .
H22G H 0.1352 0.6670 0.2395 0.209 Uiso 1 1 calc R U . . .
H22H H 0.1823 0.6135 0.2789 0.209 Uiso 1 1 calc R U . . .
H22I H 0.1499 0.6976 0.3066 0.209 Uiso 1 1 calc R U . . .
C23 C 0.0429(2) 0.2454(5) 0.6051(2) 0.0516(12) Uani 1 1 d . U . . .
H23C H 0.0504 0.1768 0.6074 0.062 Uiso 1 1 calc R U . . .
H23D H 0.0428 0.2644 0.5634 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0129(2) 0.2622(5) 0.6243(3) 0.0610(16) Uani 1 1 d . U . . .
H24D H -0.0399 0.2363 0.5947 0.091 Uiso 1 1 calc R U . . .
H24E H -0.0188 0.3302 0.6284 0.091 Uiso 1 1 calc R U . . .
H24F H -0.0160 0.2311 0.6622 0.091 Uiso 1 1 calc R U . . .
C25 C 0.0933(2) 0.2703(5) 0.7020(2) 0.0589(13) Uani 1 1 d . U . . .
H25C H 0.0590 0.2832 0.7193 0.071 Uiso 1 1 calc R U . . .
H25D H 0.1214 0.3113 0.7222 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1089(3) 0.1671(5) 0.7135(3) 0.0717(17) Uani 1 1 d . U . . .
H26D H 0.0796 0.1260 0.6972 0.108 Uiso 1 1 calc R U . . .
H26E H 0.1153 0.1564 0.7560 0.108 Uiso 1 1 calc R U . . .
H26F H 0.1418 0.1527 0.6947 0.108 Uiso 1 1 calc R U . . .
C27 C 0.2048(2) 0.5020(5) 0.6308(3) 0.0614(13) Uani 1 1 d . U . . .
H27C H 0.2328 0.5166 0.6631 0.074 Uiso 1 1 calc R U . . .
H27D H 0.1783 0.5542 0.6284 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2315(2) 0.4965(6) 0.5720(3) 0.0720(18) Uani 1 1 d . U . . .
H28D H 0.2035 0.4932 0.5391 0.108 Uiso 1 1 calc R U . . .
H28E H 0.2543 0.4400 0.5721 0.108 Uiso 1 1 calc R U . . .
H28F H 0.2538 0.5528 0.5678 0.108 Uiso 1 1 calc R U . . .
C29 C 0.2142(2) 0.3401(5) 0.6694(2) 0.0548(12) Uani 1 1 d . U . . .
H29C H 0.2452 0.3347 0.6454 0.066 Uiso 1 1 calc R U . . .
H29D H 0.1949 0.2789 0.6672 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2352(3) 0.3591(5) 0.7332(3) 0.0692(17) Uani 1 1 d . U . . .
H30D H 0.2551 0.4189 0.7356 0.104 Uiso 1 1 calc R U . . .
H30E H 0.2593 0.3076 0.7476 0.104 Uiso 1 1 calc R U . . .
H30F H 0.2048 0.3629 0.7575 0.104 Uiso 1 1 calc R U . . .
S1A S 0.33876(6) 0.25272(13) 0.58582(6) 0.0575(4) Uani 1 1 d . U . . .
S2A S 0.46975(7) 0.78747(14) 0.32137(7) 0.0675(5) Uani 1 1 d . U . . .
P1A P 0.46221(5) 0.54155(11) 0.50740(5) 0.0389(3) Uani 1 1 d . U . . .
Si1A Si 0.38687(5) 0.43074(12) 0.37612(6) 0.0412(3) Uani 1 1 d . U . . .
N1A N 0.35974(16) 0.3252(3) 0.47949(18) 0.0463(9) Uani 1 1 d . U . . .
N2A N 0.40204(16) 0.3974(3) 0.55411(17) 0.0434(8) Uani 1 1 d . U . . .
N3A N 0.42838(16) 0.6130(3) 0.33867(17) 0.0446(8) Uani 1 1 d . U . . .
N4A N 0.46806(16) 0.6751(3) 0.41813(18) 0.0447(8) Uani 1 1 d . U . . .
N5A N 0.32325(16) 0.4566(4) 0.34489(19) 0.0511(9) Uani 1 1 d . U . . .
N6A N 0.41511(17) 0.3424(4) 0.33899(18) 0.0479(9) Uani 1 1 d . U . . .
C1A C 0.38984(19) 0.3973(4) 0.4556(2) 0.0413(9) Uani 1 1 d . U . . .
C2A C 0.36714(19) 0.3259(4) 0.5398(2) 0.0433(10) Uani 1 1 d . U . . .
C3A C 0.41603(18) 0.4427(4) 0.5034(2) 0.0389(9) Uani 1 1 d . U . . .
C4A C 0.3242(2) 0.2591(5) 0.4469(2) 0.0554(12) Uani 1 1 d . U . . .
H4AA H 0.3092 0.2898 0.4100 0.066 Uiso 1 1 calc R U . . .
H4AB H 0.2936 0.2449 0.4703 0.066 Uiso 1 1 calc R U . . .
C5A C 0.3503(3) 0.1671(5) 0.4315(3) 0.0733(16) Uani 1 1 d . U . . .
H5AA H 0.3625 0.1334 0.4684 0.088 Uiso 1 1 calc R U . . .
H5AB H 0.3825 0.1810 0.4107 0.088 Uiso 1 1 calc R U . . .
C6A C 0.3132(4) 0.1029(6) 0.3934(4) 0.097(2) Uani 1 1 d . U . . .
H6AA H 0.2833 0.0822 0.4163 0.117 Uiso 1 1 calc R U . . .
H6AB H 0.2972 0.1392 0.3591 0.117 Uiso 1 1 calc R U . . .
C7A C 0.3407(5) 0.0170(8) 0.3716(5) 0.137(4) Uani 1 1 d . U . . .
H7AA H 0.3603 0.0342 0.3378 0.206 Uiso 1 1 calc R U . . .
H7AB H 0.3137 -0.0313 0.3597 0.206 Uiso 1 1 calc R U . . .
H7AC H 0.3662 -0.0080 0.4032 0.206 Uiso 1 1 calc R U . . .
C8A C 0.4173(2) 0.4265(4) 0.6152(2) 0.0451(11) Uani 1 1 d . U . . .
H8AA H 0.4536 0.4557 0.6178 0.054 Uiso 1 1 calc R U . . .
H8AB H 0.4193 0.3700 0.6409 0.054 Uiso 1 1 calc R U . . .
C9A C 0.3777(2) 0.4958(5) 0.6373(2) 0.0500(12) Uani 1 1 d . U . . .
H9AA H 0.3409 0.4691 0.6306 0.060 Uiso 1 1 calc R U . . .
H9AB H 0.3786 0.5547 0.6139 0.060 Uiso 1 1 calc R U . . .
C10A C 0.3890(2) 0.5200(5) 0.7022(2) 0.0579(14) Uani 1 1 d . U . . .
H10A H 0.3828 0.4632 0.7260 0.069 Uiso 1 1 calc R U . . .
H10B H 0.4274 0.5381 0.7102 0.069 Uiso 1 1 calc R U . . .
C11A C 0.3540(2) 0.5997(5) 0.7211(3) 0.0680(16) Uani 1 1 d . U . . .
H11A H 0.3564 0.6535 0.6945 0.102 Uiso 1 1 calc R U . . .
H11B H 0.3665 0.6188 0.7614 0.102 Uiso 1 1 calc R U . . .
H11C H 0.3165 0.5783 0.7198 0.102 Uiso 1 1 calc R U . . .
C12A C 0.42374(18) 0.5469(4) 0.3828(2) 0.0405(8) Uani 1 1 d . U . . .
C13A C 0.4554(2) 0.6914(4) 0.3592(2) 0.0459(10) Uani 1 1 d . U . . .
C14A C 0.44885(18) 0.5867(4) 0.4326(2) 0.0391(9) Uani 1 1 d . U . . .
C15A C 0.4081(2) 0.6022(5) 0.2767(2) 0.0548(12) Uani 1 1 d . U . . .
H15A H 0.3938 0.6636 0.2616 0.066 Uiso 1 1 calc R U . . .
H15B H 0.3780 0.5564 0.2737 0.066 Uiso 1 1 calc R U . . .
C16A C 0.4521(2) 0.5681(5) 0.2382(2) 0.0636(15) Uani 1 1 d D U . . .
H16A H 0.4827 0.6129 0.2420 0.076 Uiso 1 1 calc R U . . .
H16B H 0.4655 0.5056 0.2524 0.076 Uiso 1 1 calc R U . . .
C17A C 0.4309(3) 0.5603(6) 0.1742(2) 0.0764(18) Uani 1 1 d D U . . .
H17A H 0.4155 0.6226 0.1624 0.092 Uiso 0.470(12) 1 calc R U P B 1
H17B H 0.4626 0.5509 0.1515 0.092 Uiso 0.470(12) 1 calc R U P B 1
H17C H 0.3984 0.5196 0.1706 0.092 Uiso 0.530(12) 1 calc R U P B 2
H17D H 0.4203 0.6237 0.1589 0.092 Uiso 0.530(12) 1 calc R U P B 2
C18A C 0.3898(7) 0.4874(12) 0.1529(6) 0.094(6) Uani 0.470(12) 1 d D U P B 1
H18A H 0.4028 0.4246 0.1655 0.141 Uiso 0.470(12) 1 calc R U P B 1
H18B H 0.3842 0.4895 0.1099 0.141 Uiso 0.470(12) 1 calc R U P B 1
H18C H 0.3557 0.5005 0.1696 0.141 Uiso 0.470(12) 1 calc R U P B 1
C18T C 0.4722(5) 0.5199(11) 0.1384(6) 0.086(4) Uani 0.530(12) 1 d D U P B 2
H18D H 0.5029 0.5633 0.1387 0.129 Uiso 0.530(12) 1 calc R U P B 2
H18E H 0.4565 0.5107 0.0978 0.129 Uiso 0.530(12) 1 calc R U P B 2
H18F H 0.4845 0.4590 0.1550 0.129 Uiso 0.530(12) 1 calc R U P B 2
C19A C 0.4938(2) 0.7462(4) 0.4577(2) 0.0581(12) Uani 1 1 d D U . . .
H19A H 0.5134 0.7906 0.4338 0.070 Uiso 0.433(8) 1 calc R U P C 1
H19B H 0.5211 0.7139 0.4850 0.070 Uiso 0.433(8) 1 calc R U P C 1
H19C H 0.5251 0.7734 0.4397 0.070 Uiso 0.567(8) 1 calc R U P C 2
H19D H 0.5074 0.7157 0.4952 0.070 Uiso 0.567(8) 1 calc R U P C 2
C20A C 0.4580(4) 0.8034(10) 0.4941(7) 0.073(4) Uani 0.433(8) 1 d D U P C 1
H20A H 0.4506 0.7696 0.5305 0.087 Uiso 0.433(8) 1 calc R U P C 1
H20B H 0.4234 0.8194 0.4714 0.087 Uiso 0.433(8) 1 calc R U P C 1
C20T C 0.4560(4) 0.8227(9) 0.4699(6) 0.087(3) Uani 0.567(8) 1 d D U P C 2
H20C H 0.4564 0.8679 0.4368 0.104 Uiso 0.567(8) 1 calc R U P C 2
H20D H 0.4724 0.8560 0.5053 0.104 Uiso 0.567(8) 1 calc R U P C 2
C21A C 0.4925(6) 0.8910(8) 0.5076(6) 0.069(3) Uani 0.433(8) 1 d D U P C 1
H21A H 0.5166 0.8788 0.5437 0.082 Uiso 0.433(8) 1 calc R U P C 1
H21B H 0.5156 0.9004 0.4750 0.082 Uiso 0.433(8) 1 calc R U P C 1
C21T C 0.3983(4) 0.8076(17) 0.4795(11) 0.188(9) Uani 0.567(8) 1 d D U P C 2
H21C H 0.3984 0.7450 0.4988 0.226 Uiso 0.567(8) 1 calc R U P C 2
H21D H 0.3809 0.7973 0.4392 0.226 Uiso 0.567(8) 1 calc R U P C 2
C22A C 0.4622(6) 0.9809(10) 0.5160(6) 0.068(3) Uani 0.433(8) 1 d D U P C 1
H22A H 0.4873 1.0292 0.5328 0.102 Uiso 0.433(8) 1 calc R U P C 1
H22B H 0.4343 0.9696 0.5429 0.102 Uiso 0.433(8) 1 calc R U P C 1
H22C H 0.4453 1.0027 0.4780 0.102 Uiso 0.433(8) 1 calc R U P C 1
C22T C 0.3564(7) 0.8616(16) 0.5092(8) 0.148(7) Uani 0.567(8) 1 d D U P C 2
H22D H 0.3609 0.9294 0.5024 0.222 Uiso 0.567(8) 1 calc R U P C 2
H22E H 0.3607 0.8488 0.5516 0.222 Uiso 0.567(8) 1 calc R U P C 2
H22F H 0.3204 0.8418 0.4929 0.222 Uiso 0.567(8) 1 calc R U P C 2
C23A C 0.2955(2) 0.5377(5) 0.3671(3) 0.0611(13) Uani 1 1 d . U . . .
H23A H 0.2677 0.5592 0.3362 0.073 Uiso 1 1 calc R U . . .
H23B H 0.3218 0.5897 0.3745 0.073 Uiso 1 1 calc R U . . .
C24A C 0.2687(3) 0.5194(6) 0.4227(3) 0.0747(18) Uani 1 1 d . U . . .
H24A H 0.2456 0.4635 0.4174 0.112 Uiso 1 1 calc R U . . .
H24B H 0.2468 0.5742 0.4316 0.112 Uiso 1 1 calc R U . . .
H24C H 0.2964 0.5086 0.4554 0.112 Uiso 1 1 calc R U . . .
C25A C 0.2872(2) 0.3861(5) 0.3129(3) 0.0613(13) Uani 1 1 d . U . . .
H25A H 0.2562 0.3731 0.3360 0.074 Uiso 1 1 calc R U . . .
H25B H 0.3073 0.3263 0.3094 0.074 Uiso 1 1 calc R U . . .
C26A C 0.2663(3) 0.4202(6) 0.2516(3) 0.081(2) Uani 1 1 d . U . . .
H26A H 0.2966 0.4272 0.2273 0.122 Uiso 1 1 calc R U . . .
H26B H 0.2482 0.4812 0.2546 0.122 Uiso 1 1 calc R U . . .
H26C H 0.2407 0.3740 0.2333 0.122 Uiso 1 1 calc R U . . .
C27A C 0.4606(2) 0.2858(5) 0.3664(2) 0.0522(12) Uani 1 1 d . U . . .
H27A H 0.4538 0.2185 0.3567 0.063 Uiso 1 1 calc R U . . .
H27B H 0.4614 0.2923 0.4097 0.063 Uiso 1 1 calc R U . . .
C28A C 0.5153(2) 0.3119(5) 0.3483(3) 0.0633(16) Uani 1 1 d . U . . .
H28A H 0.5154 0.3049 0.3055 0.095 Uiso 1 1 calc R U . . .
H28B H 0.5427 0.2703 0.3681 0.095 Uiso 1 1 calc R U . . .
H28C H 0.5234 0.3776 0.3593 0.095 Uiso 1 1 calc R U . . .
C29A C 0.4078(2) 0.3299(5) 0.2745(2) 0.0612(13) Uani 1 1 d . U . . .
H29A H 0.4417 0.3481 0.2578 0.073 Uiso 1 1 calc R U . . .
H29B H 0.3792 0.3736 0.2581 0.073 Uiso 1 1 calc R U . . .
C30A C 0.3932(3) 0.2324(5) 0.2549(3) 0.0753(18) Uani 1 1 d . U . . .
H30A H 0.3830 0.2323 0.2124 0.113 Uiso 1 1 calc R U . . .
H30B H 0.3628 0.2101 0.2756 0.113 Uiso 1 1 calc R U . . .
H30C H 0.4243 0.1905 0.2639 0.113 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 C2 1.677(6) . ?
S2 C13 1.676(5) . ?
P P 2.270(3) 3_566 ?
P C3 1.827(5) . ?
P C14 1.823(5) . ?
Si N5 1.709(5) . ?
Si N6 1.716(4) . ?
Si C1 1.881(6) . ?
Si C12 1.881(5) . ?
N1 C1 1.410(7) . ?
N1 C2 1.356(8) . ?
N1 C4 1.483(7) . ?
N2 C2 1.357(7) . ?
N2 C3 1.393(7) . ?
N2 C8 1.461(8) . ?
N3 C12 1.392(6) . ?
N3 C13 1.376(6) . ?
N3 C15 1.446(7) . ?
N4 C13 1.380(7) . ?
N4 C14 1.396(6) . ?
N4 C19 1.465(6) . ?
N5 C23 1.464(7) . ?
N5 C25 1.472(7) . ?
N6 C27 1.460(8) . ?
N6 C29 1.472(7) . ?
C1 C3 1.353(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.550(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.483(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8AC 0.9900 . ?
C8 H8AD 0.9900 . ?
C8 H8BE 0.9900 . ?
C8 H8BF 0.9900 . ?
C8 C9 1.489(8) . ?
C8 C9S 1.526(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.460(17) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.5001(10) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.499(9) . ?
C10S H10E 0.9900 . ?
C10S H10F 0.9900 . ?
C10S C11S 1.5000(10) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11S H11G 0.9800 . ?
C11S H11H 0.9800 . ?
C11S H11I 0.9800 . ?
C12 C14 1.360(7) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.504(9) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.534(9) . ?
C17 H17E 0.9900 . ?
C17 H17F 0.9900 . ?
C17 C18 1.444(11) . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C19 H19E 0.9900 . ?
C19 H19F 0.9900 . ?
C19 C20 1.518(8) . ?
C20 H20E 0.9900 . ?
C20 H20F 0.9900 . ?
C20 C21 1.507(8) . ?
C21 H21E 0.9900 . ?
C21 H21F 0.9900 . ?
C21 C22 1.498(11) . ?
C22 H22G 0.9800 . ?
C22 H22H 0.9800 . ?
C22 H22I 0.9800 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.511(7) . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.528(9) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.550(9) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.525(8) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
S1A C2A 1.677(5) . ?
S2A C13A 1.667(6) . ?
P1A P1A 2.270(3) 3_666 ?
P1A C3A 1.809(5) . ?
P1A C14A 1.825(5) . ?
Si1A N5A 1.716(4) . ?
Si1A N6A 1.698(5) . ?
Si1A C1A 1.869(5) . ?
Si1A C12A 1.883(6) . ?
N1A C1A 1.405(7) . ?
N1A C2A 1.371(6) . ?
N1A C4A 1.447(7) . ?
N2A C2A 1.355(7) . ?
N2A C3A 1.395(6) . ?
N2A C8A 1.470(6) . ?
N3A C12A 1.388(6) . ?
N3A C13A 1.360(7) . ?
N3A C15A 1.465(6) . ?
N4A C13A 1.371(6) . ?
N4A C14A 1.390(7) . ?
N4A C19A 1.461(7) . ?
N5A C23A 1.455(8) . ?
N5A C25A 1.488(7) . ?
N6A C27A 1.480(7) . ?
N6A C29A 1.477(6) . ?
C1A C3A 1.377(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.511(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.514(10) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.503(13) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.509(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.521(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.512(9) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C14A 1.367(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.543(8) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.511(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.502(7) . ?
C17A C18T 1.485(8) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18T H18D 0.9800 . ?
C18T H18E 0.9800 . ?
C18T H18F 0.9800 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.508(7) . ?
C19A C20T 1.478(8) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.524(9) . ?
C20T H20C 0.9900 . ?
C20T H20D 0.9900 . ?
C20T C21T 1.489(9) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.501(9) . ?
C21T H21C 0.9900 . ?
C21T H21D 0.9900 . ?
C21T C22T 1.502(9) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22T H22D 0.9800 . ?
C22T H22E 0.9800 . ?
C22T H22F 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.508(9) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.526(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.504(8) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.486(10) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 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
C3 P P 96.97(18) . 3_566 ?
C14 P P 97.39(18) . 3_566 ?
C14 P C3 99.5(2) . . ?
N5 Si N6 110.6(2) . . ?
N5 Si C1 118.3(2) . . ?
N5 Si C12 108.2(2) . . ?
N6 Si C1 106.0(2) . . ?
N6 Si C12 113.8(2) . . ?
C1 Si C12 99.7(2) . . ?
C1 N1 C4 125.1(5) . . ?
C2 N1 C1 111.6(5) . . ?
C2 N1 C4 123.2(5) . . ?
C2 N2 C3 109.1(5) . . ?
C2 N2 C8 122.8(5) . . ?
C3 N2 C8 127.8(4) . . ?
C12 N3 C15 127.6(4) . . ?
C13 N3 C12 110.7(4) . . ?
C13 N3 C15 121.6(4) . . ?
C13 N4 C14 108.8(4) . . ?
C13 N4 C19 123.3(4) . . ?
C14 N4 C19 127.8(4) . . ?
C23 N5 Si 120.4(4) . . ?
C23 N5 C25 114.3(4) . . ?
C25 N5 Si 122.6(4) . . ?
C27 N6 Si 118.1(4) . . ?
C27 N6 C29 114.1(4) . . ?
C29 N6 Si 125.0(4) . . ?
N1 C1 Si 127.2(4) . . ?
C3 C1 Si 128.4(4) . . ?
C3 C1 N1 104.1(5) . . ?
N1 C2 S1 127.1(4) . . ?
N1 C2 N2 105.7(5) . . ?
N2 C2 S1 127.2(5) . . ?
N2 C3 P 119.5(4) . . ?
C1 C3 P 130.8(4) . . ?
C1 C3 N2 109.5(4) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 112.8(6) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.4(7) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.4(9) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8AC 108.9 . . ?
N2 C8 H8AD 108.9 . . ?
N2 C8 H8BE 109.1 . . ?
N2 C8 H8BF 109.1 . . ?
N2 C8 C9 113.3(7) . . ?
N2 C8 C9S 112.3(11) . . ?
H8AC C8 H8AD 107.7 . . ?
H8BE C8 H8BF 107.9 . . ?
C9 C8 H8AC 108.9 . . ?
C9 C8 H8AD 108.9 . . ?
C9S C8 H8BE 109.1 . . ?
C9S C8 H8BF 109.1 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.1(9) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9S H9SA 106.5 . . ?
C8 C9S H9SB 106.5 . . ?
H9SA C9S H9SB 106.5 . . ?
C10S C9S C8 123.4(13) . . ?
C10S C9S H9SA 106.5 . . ?
C10S C9S H9SB 106.5 . . ?
C9 C10 H10C 109.1 . . ?
C9 C10 H10D 109.1 . . ?
C9 C10 C11 112.3(11) . . ?
H10C C10 H10D 107.9 . . ?
C11 C10 H10C 109.1 . . ?
C11 C10 H10D 109.1 . . ?
C9S C10S H10E 108.4 . . ?
C9S C10S H10F 108.4 . . ?
C9S C10S C11S 115.5(18) . . ?
H10E C10S H10F 107.5 . . ?
C11S C10S H10E 108.4 . . ?
C11S C10S H10F 108.4 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10S C11S H11G 109.5 . . ?
C10S C11S H11H 109.5 . . ?
C10S C11S H11I 109.5 . . ?
H11G C11S H11H 109.5 . . ?
H11G C11S H11I 109.5 . . ?
H11H C11S H11I 109.5 . . ?
N3 C12 Si 125.3(4) . . ?
C14 C12 Si 128.0(4) . . ?
C14 C12 N3 106.1(4) . . ?
N3 C13 S2 127.5(4) . . ?
N3 C13 N4 105.6(4) . . ?
N4 C13 S2 126.8(4) . . ?
N4 C14 P 120.2(4) . . ?
C12 C14 P 131.1(4) . . ?
C12 C14 N4 108.7(4) . . ?
N3 C15 H15C 108.9 . . ?
N3 C15 H15D 108.9 . . ?
N3 C15 C16 113.6(5) . . ?
H15C C15 H15D 107.7 . . ?
C16 C15 H15C 108.9 . . ?
C16 C15 H15D 108.9 . . ?
C15 C16 H16C 109.0 . . ?
C15 C16 H16D 109.0 . . ?
C15 C16 C17 113.1(6) . . ?
H16C C16 H16D 107.8 . . ?
C17 C16 H16C 109.0 . . ?
C17 C16 H16D 109.0 . . ?
C16 C17 H17E 109.0 . . ?
C16 C17 H17F 109.0 . . ?
H17E C17 H17F 107.8 . . ?
C18 C17 C16 112.8(7) . . ?
C18 C17 H17E 109.0 . . ?
C18 C17 H17F 109.0 . . ?
C17 C18 H18G 109.5 . . ?
C17 C18 H18H 109.5 . . ?
C17 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
N4 C19 H19E 109.2 . . ?
N4 C19 H19F 109.2 . . ?
N4 C19 C20 111.8(4) . . ?
H19E C19 H19F 107.9 . . ?
C20 C19 H19E 109.2 . . ?
C20 C19 H19F 109.2 . . ?
C19 C20 H20E 109.1 . . ?
C19 C20 H20F 109.1 . . ?
H20E C20 H20F 107.8 . . ?
C21 C20 C19 112.6(5) . . ?
C21 C20 H20E 109.1 . . ?
C21 C20 H20F 109.1 . . ?
C20 C21 H21E 108.8 . . ?
C20 C21 H21F 108.8 . . ?
H21E C21 H21F 107.7 . . ?
C22 C21 C20 113.8(7) . . ?
C22 C21 H21E 108.8 . . ?
C22 C21 H21F 108.8 . . ?
C21 C22 H22G 109.5 . . ?
C21 C22 H22H 109.5 . . ?
C21 C22 H22I 109.5 . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
N5 C23 H23C 108.3 . . ?
N5 C23 H23D 108.3 . . ?
N5 C23 C24 115.7(5) . . ?
H23C C23 H23D 107.4 . . ?
C24 C23 H23C 108.3 . . ?
C24 C23 H23D 108.3 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N5 C25 H25C 108.9 . . ?
N5 C25 H25D 108.9 . . ?
N5 C25 C26 113.5(5) . . ?
H25C C25 H25D 107.7 . . ?
C26 C25 H25C 108.9 . . ?
C26 C25 H25D 108.9 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N6 C27 H27C 109.1 . . ?
N6 C27 H27D 109.1 . . ?
N6 C27 C28 112.6(6) . . ?
H27C C27 H27D 107.8 . . ?
C28 C27 H27C 109.1 . . ?
C28 C27 H27D 109.1 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
N6 C29 H29C 109.0 . . ?
N6 C29 H29D 109.0 . . ?
N6 C29 C30 113.0(5) . . ?
H29C C29 H29D 107.8 . . ?
C30 C29 H29C 109.0 . . ?
C30 C29 H29D 109.0 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C3A P1A P1A 97.04(18) . 3_666 ?
C3A P1A C14A 99.4(2) . . ?
C14A P1A P1A 97.22(16) . 3_666 ?
N5A Si1A C1A 114.2(2) . . ?
N5A Si1A C12A 105.8(2) . . ?
N6A Si1A N5A 111.0(2) . . ?
N6A Si1A C1A 108.4(2) . . ?
N6A Si1A C12A 117.6(2) . . ?
C1A Si1A C12A 99.6(2) . . ?
C1A N1A C4A 126.4(4) . . ?
C2A N1A C1A 110.8(4) . . ?
C2A N1A C4A 122.8(4) . . ?
C2A N2A C3A 110.2(4) . . ?
C2A N2A C8A 122.9(4) . . ?
C3A N2A C8A 126.6(4) . . ?
C12A N3A C15A 125.9(5) . . ?
C13A N3A C12A 111.8(4) . . ?
C13A N3A C15A 122.3(5) . . ?
C13A N4A C14A 109.3(4) . . ?
C13A N4A C19A 122.5(5) . . ?
C14A N4A C19A 127.9(4) . . ?
C23A N5A Si1A 118.3(4) . . ?
C23A N5A C25A 114.6(4) . . ?
C25A N5A Si1A 123.5(4) . . ?
C27A N6A Si1A 121.6(3) . . ?
C29A N6A Si1A 124.5(4) . . ?
C29A N6A C27A 112.1(4) . . ?
N1A C1A Si1A 125.8(4) . . ?
C3A C1A Si1A 128.6(4) . . ?
C3A C1A N1A 105.2(4) . . ?
N1A C2A S1A 126.7(4) . . ?
N2A C2A S1A 127.4(4) . . ?
N2A C2A N1A 105.8(4) . . ?
N2A C3A P1A 121.3(4) . . ?
C1A C3A P1A 130.9(4) . . ?
C1A C3A N2A 107.8(4) . . ?
N1A C4A H4AA 108.5 . . ?
N1A C4A H4AB 108.5 . . ?
N1A C4A C5A 114.9(5) . . ?
H4AA C4A H4AB 107.5 . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
C4A C5A H5AA 108.9 . . ?
C4A C5A H5AB 108.9 . . ?
C4A C5A C6A 113.4(6) . . ?
H5AA C5A H5AB 107.7 . . ?
C6A C5A H5AA 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
C5A C6A H6AA 108.8 . . ?
C5A C6A H6AB 108.8 . . ?
H6AA C6A H6AB 107.7 . . ?
C7A C6A C5A 113.7(8) . . ?
C7A C6A H6AA 108.8 . . ?
C7A C6A H6AB 108.8 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N2A C8A H8AA 109.2 . . ?
N2A C8A H8AB 109.2 . . ?
N2A C8A C9A 112.2(4) . . ?
H8AA C8A H8AB 107.9 . . ?
C9A C8A H8AA 109.2 . . ?
C9A C8A H8AB 109.2 . . ?
C8A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
C8A C9A C10A 113.8(5) . . ?
H9AA C9A H9AB 107.7 . . ?
C10A C9A H9AA 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
C9A C10A H10A 109.0 . . ?
C9A C10A H10B 109.0 . . ?
H10A C10A H10B 107.8 . . ?
C11A C10A C9A 112.7(5) . . ?
C11A C10A H10A 109.0 . . ?
C11A C10A H10B 109.0 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N3A C12A Si1A 127.0(4) . . ?
C14A C12A Si1A 127.7(4) . . ?
C14A C12A N3A 105.2(5) . . ?
N3A C13A S2A 127.6(4) . . ?
N3A C13A N4A 105.2(5) . . ?
N4A C13A S2A 127.2(5) . . ?
N4A C14A P1A 120.0(4) . . ?
C12A C14A P1A 131.5(4) . . ?
C12A C14A N4A 108.4(4) . . ?
N3A C15A H15A 109.1 . . ?
N3A C15A H15B 109.1 . . ?
N3A C15A C16A 112.4(4) . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
C15A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
H16A C16A H16B 107.9 . . ?
C17A C16A C15A 111.7(5) . . ?
C17A C16A H16A 109.3 . . ?
C17A C16A H16B 109.3 . . ?
C16A C17A H17A 106.8 . . ?
C16A C17A H17B 106.8 . . ?
C16A C17A H17C 109.4 . . ?
C16A C17A H17D 109.4 . . ?
H17A C17A H17B 106.7 . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A C16A 122.0(8) . . ?
C18A C17A H17A 106.8 . . ?
C18A C17A H17B 106.8 . . ?
C18T C17A C16A 111.2(8) . . ?
C18T C17A H17C 109.4 . . ?
C18T C17A H17D 109.4 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C18T H18D 109.5 . . ?
C17A C18T H18E 109.5 . . ?
C17A C18T H18F 109.5 . . ?
H18D C18T H18E 109.5 . . ?
H18D C18T H18F 109.5 . . ?
H18E C18T H18F 109.5 . . ?
N4A C19A H19A 107.9 . . ?
N4A C19A H19B 107.9 . . ?
N4A C19A H19C 109.3 . . ?
N4A C19A H19D 109.3 . . ?
N4A C19A C20A 117.5(6) . . ?
N4A C19A C20T 111.8(6) . . ?
H19A C19A H19B 107.2 . . ?
H19C C19A H19D 107.9 . . ?
C20A C19A H19A 107.9 . . ?
C20A C19A H19B 107.9 . . ?
C20T C19A H19C 109.3 . . ?
C20T C19A H19D 109.3 . . ?
C19A C20A H20A 111.5 . . ?
C19A C20A H20B 111.5 . . ?
C19A C20A C21A 101.4(8) . . ?
H20A C20A H20B 109.3 . . ?
C21A C20A H20A 111.5 . . ?
C21A C20A H20B 111.5 . . ?
C19A C20T H20C 106.3 . . ?
C19A C20T H20D 106.3 . . ?
C19A C20T C21T 124.2(11) . . ?
H20C C20T H20D 106.4 . . ?
C21T C20T H20C 106.3 . . ?
C21T C20T H20D 106.3 . . ?
C20A C21A H21A 108.3 . . ?
C20A C21A H21B 108.3 . . ?
H21A C21A H21B 107.4 . . ?
C22A C21A C20A 115.9(12) . . ?
C22A C21A H21A 108.3 . . ?
C22A C21A H21B 108.3 . . ?
C20T C21T H21C 103.3 . . ?
C20T C21T H21D 103.3 . . ?
C20T C21T C22T 135.4(17) . . ?
H21C C21T H21D 105.2 . . ?
C22T C21T H21C 103.3 . . ?
C22T C21T H21D 103.3 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21T C22T H22D 109.5 . . ?
C21T C22T H22E 109.5 . . ?
C21T C22T H22F 109.5 . . ?
H22D C22T H22E 109.5 . . ?
H22D C22T H22F 109.5 . . ?
H22E C22T H22F 109.5 . . ?
N5A C23A H23A 108.6 . . ?
N5A C23A H23B 108.6 . . ?
N5A C23A C24A 114.7(6) . . ?
H23A C23A H23B 107.6 . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N5A C25A H25A 109.2 . . ?
N5A C25A H25B 109.2 . . ?
N5A C25A C26A 112.2(6) . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.2 . . ?
C26A C25A H25B 109.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N6A C27A H27A 108.5 . . ?
N6A C27A H27B 108.5 . . ?
N6A C27A C28A 115.3(5) . . ?
H27A C27A H27B 107.5 . . ?
C28A C27A H27A 108.5 . . ?
C28A C27A H27B 108.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N6A C29A H29A 108.6 . . ?
N6A C29A H29B 108.6 . . ?
N6A C29A C30A 114.6(6) . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A H29A 108.6 . . ?
C30A C29A H29B 108.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 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
P P C3 N2 -92.6(4) 3_566 . . . ?
P P C3 C1 81.8(5) 3_566 . . . ?
P P C14 N4 97.5(4) 3_566 . . . ?
P P C14 C12 -81.3(5) 3_566 . . . ?
Si N5 C23 C24 -101.2(5) . . . . ?
Si N5 C25 C26 -134.6(5) . . . . ?
Si N6 C27 C28 -82.7(6) . . . . ?
Si N6 C29 C30 -125.4(5) . . . . ?
Si C1 C3 P 9.1(8) . . . . ?
Si C1 C3 N2 -176.0(4) . . . . ?
Si C12 C14 P -9.2(8) . . . . ?
Si C12 C14 N4 171.8(4) . . . . ?
N1 C1 C3 P -175.4(4) . . . . ?
N1 C1 C3 N2 -0.6(6) . . . . ?
N1 C4 C5 C6 173.4(7) . . . . ?
N2 C8 C9 C10 -175.7(8) . . . . ?
N2 C8 C9S C10S -64(2) . . . . ?
N3 C12 C14 P 179.6(4) . . . . ?
N3 C12 C14 N4 0.7(6) . . . . ?
N3 C15 C16 C17 167.5(6) . . . . ?
N4 C19 C20 C21 174.6(5) . . . . ?
N5 Si N6 C27 -174.2(4) . . . . ?
N5 Si N6 C29 25.9(5) . . . . ?
N5 Si C1 N1 71.4(5) . . . . ?
N5 Si C1 C3 -114.2(5) . . . . ?
N5 Si C12 N3 -68.8(5) . . . . ?
N5 Si C12 C14 121.6(5) . . . . ?
N6 Si N5 C23 -157.5(4) . . . . ?
N6 Si N5 C25 42.2(5) . . . . ?
N6 Si C1 N1 -53.4(5) . . . . ?
N6 Si C1 C3 121.1(5) . . . . ?
N6 Si C12 N3 54.5(5) . . . . ?
N6 Si C12 C14 -115.1(5) . . . . ?
C1 Si N5 C23 80.0(4) . . . . ?
C1 Si N5 C25 -80.3(5) . . . . ?
C1 Si N6 C27 -44.8(5) . . . . ?
C1 Si N6 C29 155.3(4) . . . . ?
C1 Si C12 N3 166.9(4) . . . . ?
C1 Si C12 C14 -2.7(5) . . . . ?
C1 N1 C2 S1 180.0(4) . . . . ?
C1 N1 C2 N2 0.0(6) . . . . ?
C1 N1 C4 C5 -98.3(8) . . . . ?
C2 N1 C1 Si 175.9(4) . . . . ?
C2 N1 C1 C3 0.4(6) . . . . ?
C2 N1 C4 C5 82.6(8) . . . . ?
C2 N2 C3 P 176.1(4) . . . . ?
C2 N2 C3 C1 0.7(6) . . . . ?
C2 N2 C8 C9 74.6(8) . . . . ?
C2 N2 C8 C9S 97.0(10) . . . . ?
C3 P C14 N4 -164.1(4) . . . . ?
C3 P C14 C12 17.0(6) . . . . ?
C3 N2 C2 S1 179.7(4) . . . . ?
C3 N2 C2 N1 -0.4(6) . . . . ?
C3 N2 C8 C9 -99.0(8) . . . . ?
C3 N2 C8 C9S -76.5(10) . . . . ?
C4 N1 C1 Si -3.3(8) . . . . ?
C4 N1 C1 C3 -178.8(5) . . . . ?
C4 N1 C2 S1 -0.9(9) . . . . ?
C4 N1 C2 N2 179.2(5) . . . . ?
C4 C5 C6 C7 67.5(14) . . . . ?
C8 N2 C2 S1 5.1(8) . . . . ?
C8 N2 C2 N1 -175.0(5) . . . . ?
C8 N2 C3 P -9.6(7) . . . . ?
C8 N2 C3 C1 174.9(5) . . . . ?
C8 C9 C10 C11 177.4(12) . . . . ?
C8 C9S C10S C11S -81(3) . . . . ?
C12 Si N5 C23 -32.3(5) . . . . ?
C12 Si N5 C25 167.5(4) . . . . ?
C12 Si N6 C27 63.8(5) . . . . ?
C12 Si N6 C29 -96.1(5) . . . . ?
C12 Si C1 N1 -171.8(5) . . . . ?
C12 Si C1 C3 2.7(5) . . . . ?
C12 N3 C13 S2 179.1(4) . . . . ?
C12 N3 C13 N4 0.7(6) . . . . ?
C12 N3 C15 C16 103.0(6) . . . . ?
C13 N3 C12 Si -172.3(4) . . . . ?
C13 N3 C12 C14 -0.9(6) . . . . ?
C13 N3 C15 C16 -80.5(6) . . . . ?
C13 N4 C14 P -179.3(4) . . . . ?
C13 N4 C14 C12 -0.3(6) . . . . ?
C13 N4 C19 C20 -83.7(6) . . . . ?
C14 P C3 N2 168.6(4) . . . . ?
C14 P C3 C1 -17.0(5) . . . . ?
C14 N4 C13 S2 -178.7(4) . . . . ?
C14 N4 C13 N3 -0.3(6) . . . . ?
C14 N4 C19 C20 94.6(6) . . . . ?
C15 N3 C12 Si 4.5(8) . . . . ?
C15 N3 C12 C14 176.0(5) . . . . ?
C15 N3 C13 S2 2.0(8) . . . . ?
C15 N3 C13 N4 -176.4(4) . . . . ?
C15 C16 C17 C18 67.1(9) . . . . ?
C19 N4 C13 S2 -0.1(7) . . . . ?
C19 N4 C13 N3 178.3(4) . . . . ?
C19 N4 C14 P 2.1(7) . . . . ?
C19 N4 C14 C12 -178.8(5) . . . . ?
C19 C20 C21 C22 -178.9(7) . . . . ?
C23 N5 C25 C26 64.0(6) . . . . ?
C25 N5 C23 C24 60.7(7) . . . . ?
C27 N6 C29 C30 74.0(6) . . . . ?
C29 N6 C27 C28 79.4(6) . . . . ?
P1A P1A C3A N2A 96.4(4) 3_666 . . . ?
P1A P1A C3A C1A -82.3(5) 3_666 . . . ?
P1A P1A C14A N4A -94.1(4) 3_666 . . . ?
P1A P1A C14A C12A 82.4(5) 3_666 . . . ?
Si1A N5A C23A C24A -81.1(6) . . . . ?
Si1A N5A C25A C26A -127.0(5) . . . . ?
Si1A N6A C27A C28A -101.9(5) . . . . ?
Si1A N6A C29A C30A -131.6(5) . . . . ?
Si1A C1A C3A P1A -7.5(8) . . . . ?
Si1A C1A C3A N2A 173.7(4) . . . . ?
Si1A C12A C14A P1A 6.7(7) . . . . ?
Si1A C12A C14A N4A -176.5(3) . . . . ?
N1A C1A C3A P1A 179.5(4) . . . . ?
N1A C1A C3A N2A 0.7(6) . . . . ?
N1A C4A C5A C6A -175.5(6) . . . . ?
N2A C8A C9A C10A 174.2(5) . . . . ?
N3A C12A C14A P1A -176.8(4) . . . . ?
N3A C12A C14A N4A 0.0(5) . . . . ?
N3A C15A C16A C17A -178.2(6) . . . . ?
N4A C19A C20A C21A -157.3(8) . . . . ?
N4A C19A C20T C21T 39.7(17) . . . . ?
N5A Si1A N6A C27A -159.7(4) . . . . ?
N5A Si1A N6A C29A 36.8(5) . . . . ?
N5A Si1A C1A N1A 54.6(5) . . . . ?
N5A Si1A C1A C3A -117.2(5) . . . . ?
N5A Si1A C12A N3A -51.8(5) . . . . ?
N5A Si1A C12A C14A 124.0(5) . . . . ?
N6A Si1A N5A C23A -173.2(4) . . . . ?
N6A Si1A N5A C25A 29.3(5) . . . . ?
N6A Si1A C1A N1A -69.7(5) . . . . ?
N6A Si1A C1A C3A 118.5(5) . . . . ?
N6A Si1A C12A N3A 72.7(5) . . . . ?
N6A Si1A C12A C14A -111.4(5) . . . . ?
C1A Si1A N5A C23A 63.8(5) . . . . ?
C1A Si1A N5A C25A -93.6(5) . . . . ?
C1A Si1A N6A C27A -33.5(5) . . . . ?
C1A Si1A N6A C29A 163.0(4) . . . . ?
C1A Si1A C12A N3A -170.6(4) . . . . ?
C1A Si1A C12A C14A 5.2(5) . . . . ?
C1A N1A C2A S1A 179.7(4) . . . . ?
C1A N1A C2A N2A -0.5(6) . . . . ?
C1A N1A C4A C5A 92.5(7) . . . . ?
C2A N1A C1A Si1A -173.4(4) . . . . ?
C2A N1A C1A C3A -0.1(6) . . . . ?
C2A N1A C4A C5A -89.2(6) . . . . ?
C2A N2A C3A P1A -180.0(4) . . . . ?
C2A N2A C3A C1A -1.0(6) . . . . ?
C2A N2A C8A C9A -85.4(6) . . . . ?
C3A P1A C14A N4A 167.5(4) . . . . ?
C3A P1A C14A C12A -16.0(5) . . . . ?
C3A N2A C2A S1A -179.3(4) . . . . ?
C3A N2A C2A N1A 0.9(6) . . . . ?
C3A N2A C8A C9A 87.9(6) . . . . ?
C4A N1A C1A Si1A 5.0(8) . . . . ?
C4A N1A C1A C3A 178.4(5) . . . . ?
C4A N1A C2A S1A 1.2(8) . . . . ?
C4A N1A C2A N2A -179.0(5) . . . . ?
C4A C5A C6A C7A 172.7(7) . . . . ?
C8A N2A C2A S1A -5.1(8) . . . . ?
C8A N2A C2A N1A 175.2(4) . . . . ?
C8A N2A C3A P1A 6.1(7) . . . . ?
C8A N2A C3A C1A -175.0(5) . . . . ?
C8A C9A C10A C11A 171.7(5) . . . . ?
C12A Si1A N5A C23A -44.7(5) . . . . ?
C12A Si1A N5A C25A 157.9(4) . . . . ?
C12A Si1A N6A C27A 78.4(5) . . . . ?
C12A Si1A N6A C29A -85.2(5) . . . . ?
C12A Si1A C1A N1A 166.8(4) . . . . ?
C12A Si1A C1A C3A -4.9(5) . . . . ?
C12A N3A C13A S2A -179.8(4) . . . . ?
C12A N3A C13A N4A -0.4(5) . . . . ?
C12A N3A C15A C16A -96.8(6) . . . . ?
C13A N3A C12A Si1A 176.8(4) . . . . ?
C13A N3A C12A C14A 0.2(5) . . . . ?
C13A N3A C15A C16A 82.2(7) . . . . ?
C13A N4A C14A P1A 177.0(3) . . . . ?
C13A N4A C14A C12A -0.3(5) . . . . ?
C13A N4A C19A C20A 98.1(10) . . . . ?
C13A N4A C19A C20T 72.8(9) . . . . ?
C14A P1A C3A N2A -165.0(4) . . . . ?
C14A P1A C3A C1A 16.3(5) . . . . ?
C14A N4A C13A S2A 179.8(4) . . . . ?
C14A N4A C13A N3A 0.4(5) . . . . ?
C14A N4A C19A C20A -76.4(10) . . . . ?
C14A N4A C19A C20T -101.8(8) . . . . ?
C15A N3A C12A Si1A -4.1(7) . . . . ?
C15A N3A C12A C14A 179.3(5) . . . . ?
C15A N3A C13A S2A 1.0(7) . . . . ?
C15A N3A C13A N4A -179.5(4) . . . . ?
C15A C16A C17A C18A -68.1(13) . . . . ?
C15A C16A C17A C18T -175.3(8) . . . . ?
C19A N4A C13A S2A 4.4(7) . . . . ?
C19A N4A C13A N3A -175.1(4) . . . . ?
C19A N4A C14A P1A -7.9(7) . . . . ?
C19A N4A C14A C12A 174.9(5) . . . . ?
C19A C20A C21A C22A 150.6(12) . . . . ?
C19A C20T C21T C22T 158(2) . . . . ?
C23A N5A C25A C26A 74.8(7) . . . . ?
C25A N5A C23A C24A 78.3(6) . . . . ?
C27A N6A C29A C30A 63.5(7) . . . . ?
C29A N6A C27A C28A 63.5(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.236 0.750 -0.038 638.3 92.1 '2 C4H10O'
2 0.764 0.250 -0.950 638.3 92.2 '2 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2248999'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H113 K N12 P2 S4 Si2, 1.5[C4H10O]'
_chemical_formula_sum            'C66 H128 K N12 O1.50 P2 S4 Si2'
_chemical_formula_weight         1399.26
_chemical_melting_point          ?
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'
K K 0.3868 1.0657 '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'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1993(6)
_cell_length_b                   17.4995(7)
_cell_length_c                   18.3108(8)
_cell_angle_alpha                64.358(2)
_cell_angle_beta                 77.924(2)
_cell_angle_gamma                85.049(2)
_cell_volume                     4011.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.7320.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            128554
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.743
_diffrn_reflns_theta_min         4.231
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13019
_reflns_number_total             14478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14478
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+1.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 P2-H2
 1.5 with sigma of 0.02
 P1-H1
 1.5 with sigma of 0.02
3. Others
 Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10C)=
 Sof(H10D)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(C48S)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Fixed Sof: H2(0.5) H1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C8S(H8SA,H8SB), C9(H9A,
 H9B), C9S(H9SA,H9SB), C10(H10A,H10B), C10S(H10C,H10D), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C47(H47C,H47D),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B), C59(H59A,H59B)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C11(H11D,H11E,H11F), C18(H18A,H18B,
 H18C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C),
 C48(H48A,H48B,H48C), C48S(H48D,H48E,H48F), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K K 0.93781(2) 0.88049(2) 0.64887(2) 0.02591(9) Uani 1 1 d . . . . .
S1 S 1.09399(4) 0.74682(3) 0.66537(3) 0.03407(11) Uani 1 1 d . . . . .
S2 S 1.11344(4) 0.15359(3) 1.16454(3) 0.03558(12) Uani 1 1 d . . . . .
S3 S 0.80549(3) 0.77555(3) 0.61039(3) 0.03063(11) Uani 1 1 d . . . . .
S4 S 0.10790(3) 0.95147(2) 0.49452(2) 0.02235(9) Uani 1 1 d . . . . .
P1 P 1.13060(5) 0.49753(3) 0.96931(3) 0.04107(14) Uani 1 1 d D . . . .
P2 P 0.44826(3) 0.92637(3) 0.60173(3) 0.02780(11) Uani 1 1 d D . . . .
Si1 Si 1.07626(3) 0.39137(3) 0.84383(3) 0.02224(10) Uani 1 1 d . . . . .
Si2 Si 0.45929(3) 0.77349(3) 0.50685(3) 0.01932(10) Uani 1 1 d . . . . .
N1 N 1.10669(10) 0.62939(8) 0.82095(8) 0.0246(3) Uani 1 1 d . . . . .
N2 N 1.07627(12) 0.57472(9) 0.74269(9) 0.0331(4) Uani 1 1 d . . . . .
N3 N 1.12633(11) 0.32608(9) 1.07358(8) 0.0282(3) Uani 1 1 d . . . . .
N4 N 1.08785(10) 0.25829(8) 1.00902(8) 0.0240(3) Uani 1 1 d . . . . .
N5 N 1.16759(11) 0.37037(9) 0.77688(9) 0.0284(3) Uani 1 1 d . . . . .
N6 N 0.97093(10) 0.35449(9) 0.83827(9) 0.0266(3) Uani 1 1 d . . . . .
N7 N 0.63055(9) 0.85642(8) 0.60976(8) 0.0204(3) Uani 1 1 d . . . . .
N8 N 0.64356(9) 0.76451(8) 0.55836(8) 0.0217(3) Uani 1 1 d . . . . .
N9 N 0.27506(9) 0.94656(8) 0.54884(8) 0.0193(3) Uani 1 1 d . . . . .
N10 N 0.27327(9) 0.85998(8) 0.49322(8) 0.0194(3) Uani 1 1 d . . . . .
N11 N 0.51290(10) 0.78462(9) 0.40920(8) 0.0246(3) Uani 1 1 d . . . . .
N12 N 0.40886(10) 0.67388(8) 0.55929(8) 0.0233(3) Uani 1 1 d . . . . .
C1 C 1.10413(12) 0.54121(10) 0.86736(10) 0.0257(3) Uani 1 1 d . . . . .
C2 C 1.09110(12) 0.64920(10) 0.74429(10) 0.0263(4) Uani 1 1 d . . . . .
C3 C 1.08408(12) 0.50558(10) 0.81873(10) 0.0250(3) Uani 1 1 d . . . . .
C4 C 1.11885(13) 0.69261(11) 0.85073(11) 0.0288(4) Uani 1 1 d . . . . .
H4A H 1.0922 0.6692 0.9107 0.035 Uiso 1 1 calc R U . . .
H4B H 1.0808 0.7434 0.8231 0.035 Uiso 1 1 calc R U . . .
C5 C 1.22234(14) 0.71937(11) 0.83602(11) 0.0332(4) Uani 1 1 d . . . . .
H5A H 1.2491 0.7440 0.7761 0.040 Uiso 1 1 calc R U . . .
H5B H 1.2610 0.6689 0.8633 0.040 Uiso 1 1 calc R U . . .
C6 C 1.23023(16) 0.78424(13) 0.86929(12) 0.0419(5) Uani 1 1 d . . . . .
H6A H 1.1900 0.8338 0.8429 0.050 Uiso 1 1 calc R U . . .
H6B H 1.2041 0.7589 0.9294 0.050 Uiso 1 1 calc R U . . .
C7 C 1.33232(18) 0.81425(16) 0.85454(15) 0.0554(6) Uani 1 1 d . . . . .
H7A H 1.3729 0.7655 0.8799 0.083 Uiso 1 1 calc R U . . .
H7B H 1.3326 0.8541 0.8791 0.083 Uiso 1 1 calc R U . . .
H7C H 1.3575 0.8426 0.7950 0.083 Uiso 1 1 calc R U . . .
C8 C 1.0248(4) 0.5710(2) 0.6797(2) 0.0246(9) Uani 0.564(5) 1 d . . P A 1
H8A H 0.9846 0.6221 0.6584 0.029 Uiso 0.564(5) 1 calc R U P A 1
H8B H 0.9825 0.5204 0.7053 0.029 Uiso 0.564(5) 1 calc R U P A 1
C8S C 1.0823(5) 0.5708(3) 0.6616(3) 0.0271(12) Uani 0.436(5) 1 d . . P A 2
H8SA H 1.1013 0.5135 0.6658 0.033 Uiso 0.436(5) 1 calc R U P A 2
H8SB H 1.1297 0.6126 0.6179 0.033 Uiso 0.436(5) 1 calc R U P A 2
C9 C 1.1013(2) 0.5665(2) 0.6096(2) 0.0297(9) Uani 0.564(5) 1 d . . P A 1
H9A H 1.1413 0.5155 0.6319 0.036 Uiso 0.564(5) 1 calc R U P A 1
H9B H 1.1439 0.6169 0.5855 0.036 Uiso 0.564(5) 1 calc R U P A 1
C9S C 0.9818(4) 0.5918(3) 0.6434(4) 0.0443(14) Uani 0.436(5) 1 d . . P A 2
H9SA H 0.9647 0.6495 0.6390 0.053 Uiso 0.436(5) 1 calc R U P A 2
H9SB H 0.9354 0.5514 0.6896 0.053 Uiso 0.436(5) 1 calc R U P A 2
C10 C 1.0564(3) 0.5631(3) 0.5418(2) 0.0414(11) Uani 0.564(5) 1 d . . P A 1
H10A H 1.1058 0.5452 0.5054 0.050 Uiso 0.564(5) 1 calc R U P A 1
H10B H 1.0038 0.5205 0.5674 0.050 Uiso 0.564(5) 1 calc R U P A 1
C10S C 0.9741(6) 0.5876(5) 0.5633(4) 0.073(2) Uani 0.436(5) 1 d . . P A 2
H10C H 1.0005 0.5323 0.5662 0.088 Uiso 0.436(5) 1 calc R U P A 2
H10D H 0.9048 0.5874 0.5619 0.088 Uiso 0.436(5) 1 calc R U P A 2
C11 C 1.0170(3) 0.6480(2) 0.49108(17) 0.0757(9) Uani 1 1 d . . . . .
H11A H 0.9875 0.6436 0.4492 0.114 Uiso 0.564(5) 1 calc R U P A 1
H11B H 1.0695 0.6897 0.4639 0.114 Uiso 0.564(5) 1 calc R U P A 1
H11C H 0.9684 0.6659 0.5271 0.114 Uiso 0.564(5) 1 calc R U P A 1
H11D H 0.9824 0.6545 0.4477 0.114 Uiso 0.436(5) 1 calc R U P A 2
H11E H 1.0838 0.6318 0.4771 0.114 Uiso 0.436(5) 1 calc R U P A 2
H11F H 1.0162 0.7018 0.4957 0.114 Uiso 0.436(5) 1 calc R U P A 2
C12 C 1.11424(12) 0.38721(10) 0.99537(10) 0.0257(3) Uani 1 1 d . . . . .
C13 C 1.10970(12) 0.24743(11) 1.08153(10) 0.0261(3) Uani 1 1 d . . . . .
C14 C 1.09004(12) 0.34518(10) 0.95358(10) 0.0233(3) Uani 1 1 d . . . . .
C15 C 1.16314(17) 0.34430(12) 1.13345(11) 0.0396(5) Uani 1 1 d . . . . .
H15A H 1.1459 0.2971 1.1890 0.048 Uiso 1 1 calc R U . . .
H15B H 1.1327 0.3965 1.1356 0.048 Uiso 1 1 calc R U . . .
C16 C 1.27420(17) 0.35599(14) 1.10954(14) 0.0482(5) Uani 1 1 d . . . . .
H16A H 1.3041 0.3029 1.1092 0.058 Uiso 1 1 calc R U . . .
H16B H 1.2909 0.4014 1.0529 0.058 Uiso 1 1 calc R U . . .
C17 C 1.3164(2) 0.37842(15) 1.16758(16) 0.0591(7) Uani 1 1 d . . . . .
H17A H 1.2892 0.4330 1.1661 0.071 Uiso 1 1 calc R U . . .
H17B H 1.2979 0.3343 1.2247 0.071 Uiso 1 1 calc R U . . .
C18 C 1.4254(2) 0.38565(19) 1.1443(2) 0.0813(10) Uani 1 1 d . . . . .
H18A H 1.4441 0.4300 1.0882 0.122 Uiso 1 1 calc R U . . .
H18B H 1.4528 0.3314 1.1468 0.122 Uiso 1 1 calc R U . . .
H18C H 1.4499 0.4002 1.1830 0.122 Uiso 1 1 calc R U . . .
C19 C 1.06717(14) 0.18712(11) 0.99288(11) 0.0320(4) Uani 1 1 d . . . . .
H19A H 1.0337 0.2086 0.9455 0.038 Uiso 1 1 calc R U . . .
H19B H 1.0232 0.1469 1.0416 0.038 Uiso 1 1 calc R U . . .
C20 C 1.15725(17) 0.14034(12) 0.97419(13) 0.0418(5) Uani 1 1 d . . . . .
H20A H 1.1913 0.1193 1.0212 0.050 Uiso 1 1 calc R U . . .
H20B H 1.2009 0.1801 0.9248 0.050 Uiso 1 1 calc R U . . .
C21 C 1.1337(3) 0.06594(17) 0.9589(2) 0.0744(9) Uani 1 1 d . . . . .
H21A H 1.1002 0.0871 0.9115 0.089 Uiso 1 1 calc R U . . .
H21B H 1.0894 0.0266 1.0080 0.089 Uiso 1 1 calc R U . . .
C22 C 1.2240(3) 0.0177(3) 0.9409(3) 0.1203(16) Uani 1 1 d . . . . .
H22A H 1.2648 0.0547 0.8890 0.181 Uiso 1 1 calc R U . . .
H22B H 1.2053 -0.0324 0.9364 0.181 Uiso 1 1 calc R U . . .
H22C H 1.2597 0.0001 0.9860 0.181 Uiso 1 1 calc R U . . .
C23 C 1.26209(14) 0.41095(12) 0.75739(12) 0.0356(4) Uani 1 1 d . . . . .
H23A H 1.2516 0.4710 0.7478 0.043 Uiso 1 1 calc R U . . .
H23B H 1.2989 0.4103 0.7054 0.043 Uiso 1 1 calc R U . . .
C24 C 1.32241(15) 0.36934(15) 0.82390(14) 0.0449(5) Uani 1 1 d . . . . .
H24A H 1.3863 0.3959 0.8039 0.067 Uiso 1 1 calc R U . . .
H24B H 1.3290 0.3088 0.8372 0.067 Uiso 1 1 calc R U . . .
H24C H 1.2908 0.3765 0.8735 0.067 Uiso 1 1 calc R U . . .
C25 C 1.17278(14) 0.29591(12) 0.75949(11) 0.0325(4) Uani 1 1 d . . . . .
H25A H 1.1125 0.2627 0.7885 0.039 Uiso 1 1 calc R U . . .
H25B H 1.2266 0.2598 0.7823 0.039 Uiso 1 1 calc R U . . .
C26 C 1.18727(16) 0.31666(15) 0.66775(13) 0.0442(5) Uani 1 1 d . . . . .
H26A H 1.2486 0.3467 0.6389 0.066 Uiso 1 1 calc R U . . .
H26B H 1.1344 0.3526 0.6445 0.066 Uiso 1 1 calc R U . . .
H26C H 1.1881 0.2640 0.6610 0.066 Uiso 1 1 calc R U . . .
C27 C 0.88730(13) 0.34038(13) 0.90499(12) 0.0346(4) Uani 1 1 d . . . . .
H27A H 0.9103 0.3310 0.9557 0.041 Uiso 1 1 calc R U . . .
H27B H 0.8539 0.2880 0.9161 0.041 Uiso 1 1 calc R U . . .
C28 C 0.81577(16) 0.41205(17) 0.88741(15) 0.0504(6) Uani 1 1 d . . . . .
H28A H 0.7662 0.4009 0.9370 0.076 Uiso 1 1 calc R U . . .
H28B H 0.7856 0.4166 0.8422 0.076 Uiso 1 1 calc R U . . .
H28C H 0.8491 0.4653 0.8716 0.076 Uiso 1 1 calc R U . . .
C29 C 0.94737(14) 0.35974(13) 0.76199(12) 0.0347(4) Uani 1 1 d . . . . .
H29A H 1.0060 0.3765 0.7183 0.042 Uiso 1 1 calc R U . . .
H29B H 0.8989 0.4048 0.7441 0.042 Uiso 1 1 calc R U . . .
C30 C 0.90862(18) 0.27771(16) 0.77028(15) 0.0520(6) Uani 1 1 d . . . . .
H30A H 0.8975 0.2850 0.7166 0.078 Uiso 1 1 calc R U . . .
H30B H 0.8478 0.2628 0.8104 0.078 Uiso 1 1 calc R U . . .
H30C H 0.9555 0.2323 0.7892 0.078 Uiso 1 1 calc R U . . .
C31 C 0.54314(11) 0.85730(10) 0.58515(10) 0.0205(3) Uani 1 1 d . . . . .
C32 C 0.69153(11) 0.79913(10) 0.59356(10) 0.0221(3) Uani 1 1 d . . . . .
C33 C 0.55085(11) 0.79977(10) 0.55179(10) 0.0214(3) Uani 1 1 d . . . . .
C34 C 0.65188(11) 0.90705(10) 0.65030(10) 0.0218(3) Uani 1 1 d . . . . .
H34A H 0.6191 0.9624 0.6286 0.026 Uiso 1 1 calc R U . . .
H34B H 0.7221 0.9179 0.6369 0.026 Uiso 1 1 calc R U . . .
C35 C 0.61952(13) 0.86321(11) 0.74344(10) 0.0283(4) Uani 1 1 d . . . . .
H35A H 0.5498 0.8505 0.7567 0.034 Uiso 1 1 calc R U . . .
H35B H 0.6540 0.8087 0.7652 0.034 Uiso 1 1 calc R U . . .
C36 C 0.63815(14) 0.91648(12) 0.78599(11) 0.0322(4) Uani 1 1 d . . . . .
H36A H 0.6059 0.9719 0.7624 0.039 Uiso 1 1 calc R U . . .
H36B H 0.7082 0.9274 0.7743 0.039 Uiso 1 1 calc R U . . .
C37 C 0.60298(19) 0.87533(16) 0.87876(13) 0.0512(6) Uani 1 1 d . . . . .
H37A H 0.5337 0.8640 0.8910 0.077 Uiso 1 1 calc R U . . .
H37B H 0.6152 0.9135 0.9022 0.077 Uiso 1 1 calc R U . . .
H37C H 0.6373 0.8219 0.9030 0.077 Uiso 1 1 calc R U . . .
C38 C 0.68308(12) 0.69525(11) 0.53728(11) 0.0273(4) Uani 1 1 d . . . . .
H38A H 0.7522 0.7064 0.5121 0.033 Uiso 1 1 calc R U . . .
H38B H 0.6496 0.6929 0.4960 0.033 Uiso 1 1 calc R U . . .
C39 C 0.67206(14) 0.61013(11) 0.61269(12) 0.0332(4) Uani 1 1 d . . . . .
H39A H 0.7033 0.6132 0.6549 0.040 Uiso 1 1 calc R U . . .
H39B H 0.6028 0.5980 0.6366 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7166(2) 0.53852(14) 0.59150(17) 0.0573(7) Uani 1 1 d . . . . .
H40A H 0.6900 0.5393 0.5453 0.069 Uiso 1 1 calc R U . . .
H40B H 0.7870 0.5481 0.5726 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6983(2) 0.45205(15) 0.66369(19) 0.0724(9) Uani 1 1 d . . . . .
H41A H 0.7297 0.4085 0.6469 0.109 Uiso 1 1 calc R U . . .
H41B H 0.6288 0.4410 0.6812 0.109 Uiso 1 1 calc R U . . .
H41C H 0.7245 0.4507 0.7097 0.109 Uiso 1 1 calc R U . . .
C42 C 0.36299(11) 0.90414(10) 0.55319(10) 0.0206(3) Uani 1 1 d . . . . .
C43 C 0.22042(11) 0.91863(9) 0.51256(9) 0.0192(3) Uani 1 1 d . . . . .
C44 C 0.36346(11) 0.84949(10) 0.51707(9) 0.0199(3) Uani 1 1 d . . . . .
C45 C 0.24357(12) 1.01193(10) 0.57811(10) 0.0237(3) Uani 1 1 d . . . . .
H45A H 0.1996 1.0513 0.5434 0.028 Uiso 1 1 calc R U . . .
H45B H 0.3004 1.0449 0.5718 0.028 Uiso 1 1 calc R U . . .
C46 C 0.19218(13) 0.97531(12) 0.66796(11) 0.0332(4) Uani 1 1 d . . . . .
H46A H 0.1400 0.9369 0.6757 0.040 Uiso 1 1 calc R U . . .
H46B H 0.2384 0.9413 0.7033 0.040 Uiso 1 1 calc R U . . .
C47 C 0.14953(16) 1.04367(18) 0.69531(18) 0.0572(7) Uani 1 1 d . . . . .
H47A H 0.1321 1.0176 0.7563 0.069 Uiso 0.676(6) 1 calc R U P B 1
H47B H 0.2000 1.0867 0.6790 0.069 Uiso 0.676(6) 1 calc R U P B 1
H47C H 0.2049 1.0777 0.6900 0.069 Uiso 0.324(6) 1 calc R U P B 2
H47D H 0.1124 1.0812 0.6530 0.069 Uiso 0.324(6) 1 calc R U P B 2
C48 C 0.0668(3) 1.0858(3) 0.6632(3) 0.0661(13) Uani 0.676(6) 1 d . . P B 1
H48A H 0.0840 1.1159 0.6030 0.099 Uiso 0.676(6) 1 calc R U P B 1
H48B H 0.0432 1.1265 0.6864 0.099 Uiso 0.676(6) 1 calc R U P B 1
H48C H 0.0162 1.0440 0.6782 0.099 Uiso 0.676(6) 1 calc R U P B 1
C48S C 0.0938(6) 1.0306(5) 0.7677(5) 0.058(2) Uani 0.324(6) 1 d . . P B 2
H48D H 0.0394 0.9940 0.7779 0.087 Uiso 0.324(6) 1 calc R U P B 2
H48E H 0.0694 1.0850 0.7670 0.087 Uiso 0.324(6) 1 calc R U P B 2
H48F H 0.1313 1.0031 0.8115 0.087 Uiso 0.324(6) 1 calc R U P B 2
C49 C 0.23894(12) 0.81822(10) 0.44952(10) 0.0228(3) Uani 1 1 d . . . . .
H49A H 0.1700 0.8031 0.4725 0.027 Uiso 1 1 calc R U . . .
H49B H 0.2755 0.7653 0.4575 0.027 Uiso 1 1 calc R U . . .
C50 C 0.25157(12) 0.87650(11) 0.35755(10) 0.0262(3) Uani 1 1 d . . . . .
H50A H 0.2194 0.9311 0.3505 0.031 Uiso 1 1 calc R U . . .
H50B H 0.3211 0.8883 0.3345 0.031 Uiso 1 1 calc R U . . .
C51 C 0.21093(14) 0.84009(12) 0.30864(11) 0.0333(4) Uani 1 1 d . . . . .
H51A H 0.1432 0.8225 0.3349 0.040 Uiso 1 1 calc R U . . .
H51B H 0.2481 0.7891 0.3098 0.040 Uiso 1 1 calc R U . . .
C52 C 0.21523(18) 0.90440(14) 0.21923(12) 0.0454(5) Uani 1 1 d . . . . .
H52A H 0.1911 0.8782 0.1890 0.068 Uiso 1 1 calc R U . . .
H52B H 0.2820 0.9229 0.1935 0.068 Uiso 1 1 calc R U . . .
H52C H 0.1754 0.9535 0.2177 0.068 Uiso 1 1 calc R U . . .
C53 C 0.59368(12) 0.84417(11) 0.36040(11) 0.0287(4) Uani 1 1 d . . . . .
H53A H 0.6442 0.8152 0.3356 0.034 Uiso 1 1 calc R U . . .
H53B H 0.6215 0.8584 0.3983 0.034 Uiso 1 1 calc R U . . .
C54 C 0.56792(16) 0.92597(12) 0.29213(12) 0.0387(4) Uani 1 1 d . . . . .
H54A H 0.5467 0.9133 0.2509 0.058 Uiso 1 1 calc R U . . .
H54B H 0.6245 0.9633 0.2659 0.058 Uiso 1 1 calc R U . . .
H54C H 0.5159 0.9542 0.3154 0.058 Uiso 1 1 calc R U . . .
C55 C 0.46812(13) 0.75505(12) 0.36071(11) 0.0290(4) Uani 1 1 d . . . . .
H55A H 0.4460 0.8049 0.3156 0.035 Uiso 1 1 calc R U . . .
H55B H 0.4107 0.7205 0.3966 0.035 Uiso 1 1 calc R U . . .
C56 C 0.53473(15) 0.70260(14) 0.32343(13) 0.0406(5) Uani 1 1 d . . . . .
H56A H 0.5892 0.7377 0.2842 0.061 Uiso 1 1 calc R U . . .
H56B H 0.4991 0.6824 0.2947 0.061 Uiso 1 1 calc R U . . .
H56C H 0.5586 0.6539 0.3675 0.061 Uiso 1 1 calc R U . . .
C57 C 0.33955(12) 0.65321(11) 0.63756(10) 0.0270(4) Uani 1 1 d . . . . .
H57A H 0.2932 0.6106 0.6440 0.032 Uiso 1 1 calc R U . . .
H57B H 0.3028 0.7049 0.6343 0.032 Uiso 1 1 calc R U . . .
C58 C 0.38518(15) 0.61915(13) 0.71369(12) 0.0388(4) Uani 1 1 d . . . . .
H58A H 0.4249 0.6635 0.7114 0.058 Uiso 1 1 calc R U . . .
H58B H 0.4256 0.5703 0.7154 0.058 Uiso 1 1 calc R U . . .
H58C H 0.3345 0.6016 0.7633 0.058 Uiso 1 1 calc R U . . .
C59 C 0.44864(12) 0.59903(11) 0.54813(11) 0.0272(4) Uani 1 1 d . . . . .
H59A H 0.4696 0.5585 0.5995 0.033 Uiso 1 1 calc R U . . .
H59B H 0.5063 0.6161 0.5034 0.033 Uiso 1 1 calc R U . . .
C60 C 0.37808(14) 0.55427(12) 0.52695(13) 0.0348(4) Uani 1 1 d . . . . .
H60A H 0.3599 0.5928 0.4744 0.052 Uiso 1 1 calc R U . . .
H60B H 0.3204 0.5374 0.5706 0.052 Uiso 1 1 calc R U . . .
H60C H 0.4086 0.5038 0.5222 0.052 Uiso 1 1 calc R U . . .
H2 H 0.486(5) 1.006(2) 0.534(3) 0.11(2) Uiso 0.5 1 d D . P C -1
H1 H 1.2387(14) 0.503(4) 0.949(3) 0.073(17) Uiso 0.5 1 d D . P D -1


_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
K S1 3.0421(6) . ?
K S2 3.1354(6) 2_767 ?
K S3 3.1093(5) . ?
K S4 3.1087(5) 2_676 ?
K S4 3.1602(5) 1_655 ?
S1 C2 1.6909(16) . ?
S2 K 3.1354(6) 2_767 ?
S2 C13 1.6935(17) . ?
S3 C32 1.6932(16) . ?
S4 K 3.1086(5) 2_676 ?
S4 K 3.1601(5) 1_455 ?
S4 C43 1.7000(15) . ?
P1 C1 1.7942(17) . ?
P1 C12 1.8007(17) . ?
P1 H1 1.503(19) . ?
P2 C31 1.7983(16) . ?
P2 C42 1.7995(16) . ?
P2 H2 1.46(2) . ?
Si1 N5 1.7210(15) . ?
Si1 N6 1.7179(15) . ?
Si1 C3 1.8548(17) . ?
Si1 C14 1.8604(16) . ?
Si2 N11 1.7232(14) . ?
Si2 N12 1.7182(14) . ?
Si2 C33 1.8594(16) . ?
Si2 C44 1.8580(16) . ?
N1 C1 1.402(2) . ?
N1 C2 1.355(2) . ?
N1 C4 1.465(2) . ?
N2 C2 1.352(2) . ?
N2 C3 1.414(2) . ?
N2 C8 1.515(4) . ?
N2 C8S 1.499(5) . ?
N3 C12 1.404(2) . ?
N3 C13 1.356(2) . ?
N3 C15 1.465(2) . ?
N4 C13 1.356(2) . ?
N4 C14 1.415(2) . ?
N4 C19 1.464(2) . ?
N5 C23 1.475(2) . ?
N5 C25 1.462(2) . ?
N6 C27 1.465(2) . ?
N6 C29 1.466(2) . ?
N7 C31 1.4032(19) . ?
N7 C32 1.358(2) . ?
N7 C34 1.462(2) . ?
N8 C32 1.356(2) . ?
N8 C33 1.411(2) . ?
N8 C38 1.460(2) . ?
N9 C42 1.395(2) . ?
N9 C43 1.358(2) . ?
N9 C45 1.462(2) . ?
N10 C43 1.346(2) . ?
N10 C44 1.4102(19) . ?
N10 C49 1.464(2) . ?
N11 C53 1.474(2) . ?
N11 C55 1.467(2) . ?
N12 C57 1.475(2) . ?
N12 C59 1.460(2) . ?
C1 C3 1.371(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(5) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.512(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.535(5) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.528(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.504(5) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C10S C11 1.342(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 C14 1.373(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.552(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.517(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.509(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.372(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.523(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.516(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.377(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.522(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.521(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.426(4) . ?
C47 C48S 1.329(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48S H48D 0.9800 . ?
C48S H48E 0.9800 . ?
C48S H48F 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.525(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.516(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.525(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.520(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.526(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
S1 K S2 96.929(15) . 2_767 ?
S1 K S3 90.175(16) . . ?
S1 K S4 134.553(16) . 2_676 ?
S1 K S4 70.483(13) . 1_655 ?
S2 K S4 140.398(17) 2_767 1_655 ?
S3 K S2 111.051(17) . 2_767 ?
S3 K S4 106.495(16) . 1_655 ?
S4 K S2 123.944(17) 2_676 2_767 ?
S4 K S3 92.298(14) 2_676 . ?
S4 K S4 65.346(13) 2_676 1_655 ?
C2 S1 K 125.74(6) . . ?
C13 S2 K 127.34(6) . 2_767 ?
C32 S3 K 126.99(6) . . ?
K S4 K 114.654(14) 2_676 1_455 ?
C43 S4 K 116.13(5) . 1_455 ?
C43 S4 K 124.66(5) . 2_676 ?
C1 P1 C12 98.21(8) . . ?
C1 P1 H1 100(2) . . ?
C12 P1 H1 100(2) . . ?
C31 P2 C42 98.30(7) . . ?
C31 P2 H2 98(3) . . ?
C42 P2 H2 98(3) . . ?
N5 Si1 C3 107.26(8) . . ?
N5 Si1 C14 116.03(7) . . ?
N6 Si1 N5 107.48(7) . . ?
N6 Si1 C3 117.91(7) . . ?
N6 Si1 C14 109.00(7) . . ?
C3 Si1 C14 99.42(7) . . ?
N11 Si2 C33 107.85(7) . . ?
N11 Si2 C44 118.37(7) . . ?
N12 Si2 N11 107.24(7) . . ?
N12 Si2 C33 117.16(7) . . ?
N12 Si2 C44 106.97(7) . . ?
C44 Si2 C33 99.68(7) . . ?
C1 N1 C4 125.99(14) . . ?
C2 N1 C1 110.18(14) . . ?
C2 N1 C4 123.75(14) . . ?
C2 N2 C3 111.17(14) . . ?
C2 N2 C8 121.27(17) . . ?
C2 N2 C8S 119.9(2) . . ?
C3 N2 C8 124.32(18) . . ?
C3 N2 C8S 126.4(2) . . ?
C12 N3 C15 124.37(14) . . ?
C13 N3 C12 110.15(14) . . ?
C13 N3 C15 125.08(14) . . ?
C13 N4 C14 110.99(14) . . ?
C13 N4 C19 122.53(14) . . ?
C14 N4 C19 126.47(14) . . ?
C23 N5 Si1 118.01(12) . . ?
C25 N5 Si1 125.28(12) . . ?
C25 N5 C23 113.23(15) . . ?
C27 N6 Si1 119.05(11) . . ?
C27 N6 C29 114.03(14) . . ?
C29 N6 Si1 124.32(12) . . ?
C31 N7 C34 125.14(13) . . ?
C32 N7 C31 110.23(13) . . ?
C32 N7 C34 124.58(13) . . ?
C32 N8 C33 111.05(13) . . ?
C32 N8 C38 122.43(13) . . ?
C33 N8 C38 126.35(13) . . ?
C42 N9 C45 126.49(13) . . ?
C43 N9 C42 110.12(13) . . ?
C43 N9 C45 123.40(13) . . ?
C43 N10 C44 110.90(13) . . ?
C43 N10 C49 121.90(13) . . ?
C44 N10 C49 127.13(13) . . ?
C53 N11 Si2 121.02(11) . . ?
C55 N11 Si2 123.10(11) . . ?
C55 N11 C53 113.97(13) . . ?
C57 N12 Si2 119.24(11) . . ?
C59 N12 Si2 124.82(11) . . ?
C59 N12 C57 113.25(13) . . ?
N1 C1 P1 119.26(12) . . ?
C3 C1 P1 133.21(13) . . ?
C3 C1 N1 107.46(14) . . ?
N1 C2 S1 127.07(13) . . ?
N2 C2 S1 126.88(13) . . ?
N2 C2 N1 106.01(14) . . ?
N2 C3 Si1 126.83(12) . . ?
C1 C3 Si1 127.93(12) . . ?
C1 C3 N2 105.15(14) . . ?
N1 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
N1 C4 C5 114.26(15) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.68(16) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.64(19) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 110.2 . . ?
N2 C8 H8B 110.2 . . ?
N2 C8 C9 107.6(3) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
N2 C8S H8SA 110.8 . . ?
N2 C8S H8SB 110.8 . . ?
N2 C8S C9S 104.5(5) . . ?
H8SA C8S H8SB 108.9 . . ?
C9S C8S H8SA 110.8 . . ?
C9S C8S H8SB 110.8 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.8(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8S C9S H9SA 109.3 . . ?
C8S C9S H9SB 109.3 . . ?
C8S C9S C10S 111.5(5) . . ?
H9SA C9S H9SB 108.0 . . ?
C10S C9S H9SA 109.3 . . ?
C10S C9S H9SB 109.3 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.3(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9S C10S H10C 107.6 . . ?
C9S C10S H10D 107.6 . . ?
H10C C10S H10D 107.0 . . ?
C11 C10S C9S 119.0(5) . . ?
C11 C10S H10C 107.6 . . ?
C11 C10S H10D 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C10S C11 H11D 109.5 . . ?
C10S C11 H11E 109.5 . . ?
C10S C11 H11F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
N3 C12 P1 119.16(12) . . ?
C14 C12 P1 133.35(13) . . ?
C14 C12 N3 107.49(14) . . ?
N3 C13 S2 127.99(13) . . ?
N4 C13 S2 125.90(13) . . ?
N4 C13 N3 106.11(14) . . ?
N4 C14 Si1 127.17(12) . . ?
C12 C14 Si1 127.26(12) . . ?
C12 C14 N4 105.27(14) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 C16 110.92(16) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.5(2) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.9(2) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
N4 C19 C20 112.76(16) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.7(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C22 112.1(3) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 108.6 . . ?
N5 C23 H23B 108.6 . . ?
N5 C23 C24 114.53(16) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 108.7 . . ?
N5 C25 H25B 108.7 . . ?
N5 C25 C26 114.13(16) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 108.7 . . ?
N6 C27 H27B 108.7 . . ?
N6 C27 C28 114.44(17) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 108.8 . . ?
N6 C29 H29B 108.8 . . ?
N6 C29 C30 113.91(17) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 P2 119.35(11) . . ?
C33 C31 P2 133.35(12) . . ?
C33 C31 N7 107.29(13) . . ?
N7 C32 S3 128.38(12) . . ?
N8 C32 S3 125.67(12) . . ?
N8 C32 N7 105.93(13) . . ?
N8 C33 Si2 126.85(12) . . ?
C31 C33 Si2 127.66(12) . . ?
C31 C33 N8 105.49(13) . . ?
N7 C34 H34A 109.2 . . ?
N7 C34 H34B 109.2 . . ?
N7 C34 C35 112.12(13) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.61(14) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.52(16) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.2 . . ?
N8 C38 H38B 109.2 . . ?
N8 C38 C39 111.86(14) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 111.95(17) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C39 113.0(2) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N9 C42 P2 119.55(11) . . ?
C44 C42 P2 133.22(12) . . ?
C44 C42 N9 107.22(13) . . ?
N9 C43 S4 126.94(12) . . ?
N10 C43 S4 126.71(12) . . ?
N10 C43 N9 106.36(13) . . ?
N10 C44 Si2 126.93(11) . . ?
C42 C44 Si2 127.60(12) . . ?
C42 C44 N10 105.39(13) . . ?
N9 C45 H45A 109.1 . . ?
N9 C45 H45B 109.1 . . ?
N9 C45 C46 112.68(14) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 C45 112.48(18) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
C46 C47 H47C 105.8 . . ?
C46 C47 H47D 105.8 . . ?
H47A C47 H47B 107.4 . . ?
H47C C47 H47D 106.2 . . ?
C48 C47 C46 115.9(2) . . ?
C48 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C48S C47 C46 125.9(4) . . ?
C48S C47 H47C 105.8 . . ?
C48S C47 H47D 105.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48S H48D 109.5 . . ?
C47 C48S H48E 109.5 . . ?
C47 C48S H48F 109.5 . . ?
H48D C48S H48E 109.5 . . ?
H48D C48S H48F 109.5 . . ?
H48E C48S H48F 109.5 . . ?
N10 C49 H49A 109.6 . . ?
N10 C49 H49B 109.6 . . ?
N10 C49 C50 110.49(13) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.70(14) . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.65(15) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 H53A 108.5 . . ?
N11 C53 H53B 108.5 . . ?
N11 C53 C54 115.15(15) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N11 C55 H55A 108.8 . . ?
N11 C55 H55B 108.8 . . ?
N11 C55 C56 113.96(15) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N12 C57 H57A 108.7 . . ?
N12 C57 H57B 108.7 . . ?
N12 C57 C58 114.38(15) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N12 C59 H59A 108.8 . . ?
N12 C59 H59B 108.8 . . ?
N12 C59 C60 113.84(14) . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
K S1 C2 N1 -76.19(17) . . . . ?
K S1 C2 N2 106.46(16) . . . . ?
K S2 C13 N3 31.9(2) 2_767 . . . ?
K S2 C13 N4 -147.29(12) 2_767 . . . ?
K S3 C32 N7 -14.73(19) . . . . ?
K S3 C32 N8 163.51(11) . . . . ?
K S4 C43 N9 -76.65(14) 1_455 . . . ?
K S4 C43 N9 78.04(15) 2_676 . . . ?
K S4 C43 N10 -101.57(13) 2_676 . . . ?
K S4 C43 N10 103.74(13) 1_455 . . . ?
P1 C1 C3 Si1 0.4(3) . . . . ?
P1 C1 C3 N2 -176.14(15) . . . . ?
P1 C12 C14 Si1 6.8(3) . . . . ?
P1 C12 C14 N4 -179.24(14) . . . . ?
P2 C31 C33 Si2 1.6(3) . . . . ?
P2 C31 C33 N8 -178.65(13) . . . . ?
P2 C42 C44 Si2 0.9(2) . . . . ?
P2 C42 C44 N10 177.86(13) . . . . ?
Si1 N5 C23 C24 78.19(19) . . . . ?
Si1 N5 C25 C26 126.72(16) . . . . ?
Si1 N6 C27 C28 97.62(17) . . . . ?
Si1 N6 C29 C30 132.94(16) . . . . ?
Si2 N11 C53 C54 -103.60(16) . . . . ?
Si2 N11 C55 C56 -131.19(15) . . . . ?
Si2 N12 C57 C58 -88.58(16) . . . . ?
Si2 N12 C59 C60 -124.97(15) . . . . ?
N1 C1 C3 Si1 177.27(13) . . . . ?
N1 C1 C3 N2 0.75(19) . . . . ?
N1 C4 C5 C6 -179.29(15) . . . . ?
N2 C8 C9 C10 -179.6(3) . . . . ?
N2 C8S C9S C10S -178.0(4) . . . . ?
N3 C12 C14 Si1 -173.78(12) . . . . ?
N3 C12 C14 N4 0.23(18) . . . . ?
N3 C15 C16 C17 177.79(17) . . . . ?
N4 C19 C20 C21 179.18(19) . . . . ?
N5 Si1 N6 C27 161.74(13) . . . . ?
N5 Si1 N6 C29 -37.70(16) . . . . ?
N5 Si1 C3 N2 60.33(17) . . . . ?
N5 Si1 C3 C1 -115.47(17) . . . . ?
N5 Si1 C14 N4 -67.09(16) . . . . ?
N5 Si1 C14 C12 105.65(16) . . . . ?
N6 Si1 N5 C23 167.82(13) . . . . ?
N6 Si1 N5 C25 -34.73(16) . . . . ?
N6 Si1 C3 N2 -61.03(18) . . . . ?
N6 Si1 C3 C1 123.17(16) . . . . ?
N6 Si1 C14 N4 54.36(16) . . . . ?
N6 Si1 C14 C12 -132.90(16) . . . . ?
N7 C31 C33 Si2 -179.00(12) . . . . ?
N7 C31 C33 N8 0.78(17) . . . . ?
N7 C34 C35 C36 -178.03(14) . . . . ?
N8 C38 C39 C40 -177.76(16) . . . . ?
N9 C42 C44 Si2 -178.04(11) . . . . ?
N9 C42 C44 N10 -1.12(17) . . . . ?
N9 C45 C46 C47 -173.44(16) . . . . ?
N10 C49 C50 C51 -175.86(14) . . . . ?
N11 Si2 N12 C57 -166.23(12) . . . . ?
N11 Si2 N12 C59 33.68(15) . . . . ?
N11 Si2 C33 N8 -53.18(16) . . . . ?
N11 Si2 C33 C31 126.56(15) . . . . ?
N11 Si2 C44 N10 63.72(15) . . . . ?
N11 Si2 C44 C42 -120.00(15) . . . . ?
N12 Si2 N11 C53 -154.77(12) . . . . ?
N12 Si2 N11 C55 41.91(15) . . . . ?
N12 Si2 C33 N8 67.82(16) . . . . ?
N12 Si2 C33 C31 -112.44(15) . . . . ?
N12 Si2 C44 N10 -57.41(15) . . . . ?
N12 Si2 C44 C42 118.88(15) . . . . ?
C1 P1 C12 N3 -178.95(14) . . . . ?
C1 P1 C12 C14 0.5(2) . . . . ?
C1 N1 C2 S1 -176.21(13) . . . . ?
C1 N1 C2 N2 1.58(19) . . . . ?
C1 N1 C4 C5 92.7(2) . . . . ?
C2 N1 C1 P1 175.92(12) . . . . ?
C2 N1 C1 C3 -1.5(2) . . . . ?
C2 N1 C4 C5 -90.9(2) . . . . ?
C2 N2 C3 Si1 -176.36(13) . . . . ?
C2 N2 C3 C1 0.2(2) . . . . ?
C2 N2 C8 C9 98.2(3) . . . . ?
C2 N2 C8S C9S -87.9(4) . . . . ?
C3 Si1 N5 C23 40.11(15) . . . . ?
C3 Si1 N5 C25 -162.45(14) . . . . ?
C3 Si1 N6 C27 -77.01(15) . . . . ?
C3 Si1 N6 C29 83.55(16) . . . . ?
C3 Si1 C14 N4 178.35(14) . . . . ?
C3 Si1 C14 C12 -8.91(17) . . . . ?
C3 N2 C2 S1 176.69(13) . . . . ?
C3 N2 C2 N1 -1.1(2) . . . . ?
C3 N2 C8 C9 -103.9(3) . . . . ?
C3 N2 C8S C9S 112.0(3) . . . . ?
C4 N1 C1 P1 -7.3(2) . . . . ?
C4 N1 C1 C3 175.31(16) . . . . ?
C4 N1 C2 S1 6.9(3) . . . . ?
C4 N1 C2 N2 -175.30(15) . . . . ?
C4 C5 C6 C7 -178.89(17) . . . . ?
C8 N2 C2 S1 -22.8(3) . . . . ?
C8 N2 C2 N1 159.4(2) . . . . ?
C8 N2 C3 Si1 23.8(3) . . . . ?
C8 N2 C3 C1 -159.6(3) . . . . ?
C8 C9 C10 C11 73.9(4) . . . . ?
C8S N2 C2 S1 13.8(4) . . . . ?
C8S N2 C2 N1 -164.0(3) . . . . ?
C8S N2 C3 Si1 -14.8(4) . . . . ?
C8S N2 C3 C1 161.8(3) . . . . ?
C8S C9S C10S C11 -71.6(8) . . . . ?
C12 P1 C1 N1 179.21(14) . . . . ?
C12 P1 C1 C3 -4.2(2) . . . . ?
C12 N3 C13 S2 -178.94(13) . . . . ?
C12 N3 C13 N4 0.37(19) . . . . ?
C12 N3 C15 C16 -77.3(2) . . . . ?
C13 N3 C12 P1 179.17(12) . . . . ?
C13 N3 C12 C14 -0.4(2) . . . . ?
C13 N3 C15 C16 94.8(2) . . . . ?
C13 N4 C14 Si1 174.01(13) . . . . ?
C13 N4 C14 C12 0.00(19) . . . . ?
C13 N4 C19 C20 -76.5(2) . . . . ?
C14 Si1 N5 C23 -69.92(15) . . . . ?
C14 Si1 N5 C25 87.52(15) . . . . ?
C14 Si1 N6 C27 35.22(15) . . . . ?
C14 Si1 N6 C29 -164.22(14) . . . . ?
C14 Si1 C3 N2 -178.51(16) . . . . ?
C14 Si1 C3 C1 5.69(18) . . . . ?
C14 N4 C13 S2 179.10(13) . . . . ?
C14 N4 C13 N3 -0.23(19) . . . . ?
C14 N4 C19 C20 102.24(19) . . . . ?
C15 N3 C12 P1 -7.8(2) . . . . ?
C15 N3 C12 C14 172.66(17) . . . . ?
C15 N3 C13 S2 8.1(3) . . . . ?
C15 N3 C13 N4 -172.62(17) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
C19 N4 C13 S2 -2.0(2) . . . . ?
C19 N4 C13 N3 178.67(15) . . . . ?
C19 N4 C14 Si1 -4.8(2) . . . . ?
C19 N4 C14 C12 -178.84(16) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C23 N5 C25 C26 -74.9(2) . . . . ?
C25 N5 C23 C24 -81.9(2) . . . . ?
C27 N6 C29 C30 -65.6(2) . . . . ?
C29 N6 C27 C28 -64.9(2) . . . . ?
C31 P2 C42 N9 -178.36(12) . . . . ?
C31 P2 C42 C44 2.76(18) . . . . ?
C31 N7 C32 S3 179.02(13) . . . . ?
C31 N7 C32 N8 0.50(17) . . . . ?
C31 N7 C34 C35 86.64(18) . . . . ?
C32 N7 C31 P2 178.70(11) . . . . ?
C32 N7 C31 C33 -0.83(18) . . . . ?
C32 N7 C34 C35 -90.57(18) . . . . ?
C32 N8 C33 Si2 179.28(12) . . . . ?
C32 N8 C33 C31 -0.51(18) . . . . ?
C32 N8 C38 C39 78.58(19) . . . . ?
C33 Si2 N11 C53 -27.75(15) . . . . ?
C33 Si2 N11 C55 168.93(13) . . . . ?
C33 Si2 N12 C57 72.45(14) . . . . ?
C33 Si2 N12 C59 -87.65(14) . . . . ?
C33 Si2 C44 N10 -179.83(13) . . . . ?
C33 Si2 C44 C42 -3.55(16) . . . . ?
C33 N8 C32 S3 -178.56(12) . . . . ?
C33 N8 C32 N7 0.00(18) . . . . ?
C33 N8 C38 C39 -96.23(18) . . . . ?
C34 N7 C31 P2 1.2(2) . . . . ?
C34 N7 C31 C33 -178.38(14) . . . . ?
C34 N7 C32 S3 -3.4(2) . . . . ?
C34 N7 C32 N8 178.07(14) . . . . ?
C34 C35 C36 C37 177.83(17) . . . . ?
C38 N8 C32 S3 5.9(2) . . . . ?
C38 N8 C32 N7 -175.52(14) . . . . ?
C38 N8 C33 Si2 -5.4(2) . . . . ?
C38 N8 C33 C31 174.80(15) . . . . ?
C38 C39 C40 C41 -174.49(19) . . . . ?
C42 P2 C31 N7 176.56(12) . . . . ?
C42 P2 C31 C33 -4.06(18) . . . . ?
C42 N9 C43 S4 179.64(11) . . . . ?
C42 N9 C43 N10 -0.69(16) . . . . ?
C42 N9 C45 C46 -89.01(19) . . . . ?
C43 N9 C42 P2 -177.98(11) . . . . ?
C43 N9 C42 C44 1.17(17) . . . . ?
C43 N9 C45 C46 91.11(18) . . . . ?
C43 N10 C44 Si2 177.69(11) . . . . ?
C43 N10 C44 C42 0.74(17) . . . . ?
C43 N10 C49 C50 78.28(18) . . . . ?
C44 Si2 N11 C53 84.24(14) . . . . ?
C44 Si2 N11 C55 -79.07(15) . . . . ?
C44 Si2 N12 C57 -38.29(14) . . . . ?
C44 Si2 N12 C59 161.62(13) . . . . ?
C44 Si2 C33 N8 -177.33(14) . . . . ?
C44 Si2 C33 C31 2.41(16) . . . . ?
C44 N10 C43 S4 179.63(11) . . . . ?
C44 N10 C43 N9 -0.04(16) . . . . ?
C44 N10 C49 C50 -98.48(17) . . . . ?
C45 N9 C42 P2 2.1(2) . . . . ?
C45 N9 C42 C44 -178.73(14) . . . . ?
C45 N9 C43 S4 -0.5(2) . . . . ?
C45 N9 C43 N10 179.21(13) . . . . ?
C45 C46 C47 C48 72.2(3) . . . . ?
C45 C46 C47 C48S 173.7(5) . . . . ?
C49 N10 C43 S4 2.4(2) . . . . ?
C49 N10 C43 N9 -177.27(13) . . . . ?
C49 N10 C44 Si2 -5.3(2) . . . . ?
C49 N10 C44 C42 177.80(14) . . . . ?
C49 C50 C51 C52 173.68(16) . . . . ?
C53 N11 C55 C56 64.4(2) . . . . ?
C55 N11 C53 C54 61.1(2) . . . . ?
C57 N12 C59 C60 73.90(19) . . . . ?
C59 N12 C57 C58 73.72(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.516 0.000 525.1 135.7 '3 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2248997'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MR-424
_chemical_formula_moiety         'C H2 Cl2, C24 H46 N7 P S2 Si'
_chemical_formula_sum            'C25 H48 Cl2 N7 P S2 Si'
_chemical_formula_weight         640.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.9603(7)
_cell_length_b                   17.4246(12)
_cell_length_c                   21.3272(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.483(3)
_cell_angle_gamma                90
_cell_volume                     3323.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4682
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1449 before and 0.0912 after correction. The Ratio of minimum to maximum transmission is 0.6275. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53584
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.510
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6150
_reflns_number_total             7998
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+2.6353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.62735(10) 0.60269(4) 0.53808(4) 0.0499(2) Uani 1 1 d . . . . .
Cl2 Cl 0.48674(8) 0.57276(4) 0.65555(3) 0.04031(17) Uani 1 1 d . . . . .
C25 C 0.5850(3) 0.53315(14) 0.59379(11) 0.0308(6) Uani 1 1 d . . . . .
H25A H 0.678981 0.509592 0.611408 0.037 Uiso 1 1 calc R . . . .
H25B H 0.523753 0.492185 0.572865 0.037 Uiso 1 1 calc R . . . .
S1 S 0.94032(6) 0.46289(3) 0.12504(3) 0.02005(13) Uani 1 1 d . . . . .
S2 S 0.48041(7) 1.01043(3) 0.13268(3) 0.02198(13) Uani 1 1 d . . . . .
P P 0.71847(6) 0.74224(3) 0.04095(2) 0.01208(11) Uani 1 1 d . . . . .
Si Si 0.55059(6) 0.69915(3) 0.19450(2) 0.01082(12) Uani 1 1 d . . . . .
N1 N 0.75348(19) 0.57197(9) 0.16888(8) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.84019(19) 0.60078(9) 0.07887(8) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.48914(19) 0.85926(9) 0.16641(8) 0.0142(3) Uani 1 1 d . . . . .
N4 N 0.6064(2) 0.88319(9) 0.08241(8) 0.0149(3) Uani 1 1 d . . . . .
N5 N 0.37390(19) 0.66222(10) 0.19513(8) 0.0156(4) Uani 1 1 d . . . . .
N6 N 0.62323(19) 0.70957(9) 0.27001(8) 0.0133(3) Uani 1 1 d . . . . .
N7 N 0.58369(19) 0.71237(10) -0.01182(8) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.6897(2) 0.64289(11) 0.15107(9) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.8438(2) 0.54572(11) 0.12428(9) 0.0144(4) Uani 1 1 d . . . . .
C3 C 0.7450(2) 0.66072(11) 0.09434(9) 0.0118(4) Uani 1 1 d . . . . .
C4 C 0.7375(3) 0.53100(12) 0.22787(10) 0.0194(4) Uani 1 1 d . . . . .
H4A H 0.695255 0.565606 0.258398 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.835692 0.512924 0.244388 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.670658 0.486974 0.220394 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.9322(2) 0.59605(12) 0.02516(10) 0.0197(4) Uani 1 1 d . . . . .
H5A H 0.881974 0.563958 -0.007434 0.030 Uiso 1 1 calc GR . . . .
H5B H 1.029178 0.573355 0.038286 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.947451 0.647649 0.008424 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.5473(2) 0.78941(11) 0.14747(9) 0.0119(4) Uani 1 1 d . . . . .
C7 C 0.5250(2) 0.91690(11) 0.12697(9) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.6208(2) 0.80439(11) 0.09388(9) 0.0125(4) Uani 1 1 d . . . . .
C9 C 0.4019(3) 0.87119(12) 0.22113(10) 0.0187(4) Uani 1 1 d . . . . .
H9A H 0.360627 0.822056 0.234209 0.028 Uiso 1 1 calc GR . . . .
H9B H 0.320091 0.907047 0.210373 0.028 Uiso 1 1 calc GR . . . .
H9C H 0.466498 0.892485 0.255576 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.6727(3) 0.92701(12) 0.03270(10) 0.0215(5) Uani 1 1 d . . . . .
H10A H 0.758994 0.899070 0.018176 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.705132 0.977247 0.049062 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.598337 0.934078 -0.002459 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.3529(3) 0.58740(12) 0.22530(11) 0.0228(5) Uani 1 1 d . . . . .
H11A H 0.259281 0.588859 0.247613 0.027 Uiso 1 1 calc R . . . .
H11B H 0.436539 0.578792 0.257036 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3455(3) 0.51978(14) 0.17944(13) 0.0331(6) Uani 1 1 d . . . . .
H12A H 0.253737 0.523291 0.152183 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.345692 0.471537 0.203065 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.432478 0.521207 0.153713 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.2481(2) 0.68747(13) 0.15272(10) 0.0189(4) Uani 1 1 d . . . . .
H13A H 0.229675 0.648494 0.119369 0.023 Uiso 1 1 calc R . . . .
H13B H 0.275571 0.736045 0.132276 0.023 Uiso 1 1 calc R . . . .
C14 C 0.1045(3) 0.69984(15) 0.18620(12) 0.0301(6) Uani 1 1 d . . . . .
H14A H 0.027807 0.721652 0.156706 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.123933 0.735230 0.221469 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.069584 0.650585 0.201957 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.5338(2) 0.72229(12) 0.32463(9) 0.0176(4) Uani 1 1 d . . . . .
H15A H 0.426568 0.723082 0.310439 0.021 Uiso 1 1 calc R . . . .
H15B H 0.559353 0.773115 0.343055 0.021 Uiso 1 1 calc R . . . .
C16 C 0.5591(3) 0.66094(14) 0.37517(10) 0.0261(5) Uani 1 1 d . . . . .
H16A H 0.525677 0.611085 0.358335 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.502121 0.674024 0.411482 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.665783 0.658308 0.388179 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.7828(2) 0.72760(12) 0.28127(10) 0.0167(4) Uani 1 1 d . . . . .
H17A H 0.839422 0.701272 0.249111 0.020 Uiso 1 1 calc R . . . .
H17B H 0.817975 0.706962 0.322825 0.020 Uiso 1 1 calc R . . . .
C18 C 0.8178(3) 0.81326(13) 0.27956(11) 0.0237(5) Uani 1 1 d . . . . .
H18A H 0.788134 0.833757 0.237862 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.925351 0.821127 0.288407 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.762503 0.839890 0.311302 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.4427(2) 0.67873(12) 0.00756(10) 0.0160(4) Uani 1 1 d . . . . .
H19 H 0.445921 0.681275 0.054462 0.019 Uiso 1 1 calc R . . . .
C20 C 0.4286(3) 0.59416(13) -0.01031(12) 0.0295(5) Uani 1 1 d . . . . .
H20A H 0.419478 0.589300 -0.056166 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.339609 0.572431 0.007513 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.517615 0.566405 0.006231 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.3063(3) 0.72474(14) -0.01671(11) 0.0265(5) Uani 1 1 d . . . . .
H21A H 0.321153 0.779014 -0.006005 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.217244 0.705552 0.002721 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.292860 0.719219 -0.062433 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.6008(2) 0.71920(12) -0.08039(9) 0.0169(4) Uani 1 1 d . . . . .
H22 H 0.505576 0.700054 -0.101811 0.020 Uiso 1 1 calc R . . . .
C23 C 0.7261(3) 0.66954(13) -0.10359(11) 0.0251(5) Uani 1 1 d . . . . .
H23A H 0.822557 0.688364 -0.085684 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.724540 0.672032 -0.149529 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.711788 0.616274 -0.090468 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.6188(3) 0.80231(12) -0.10104(10) 0.0237(5) Uani 1 1 d . . . . .
H24A H 0.619752 0.804537 -0.146923 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.712972 0.822902 -0.082276 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.535107 0.832912 -0.087171 0.036 Uiso 1 1 calc GR . . . .


_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
Cl1 C25 1.755(2) . ?
Cl2 C25 1.769(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
S1 C2 1.682(2) . ?
S2 C7 1.684(2) . ?
P N7 1.6824(17) . ?
P C3 1.8269(19) . ?
P C8 1.826(2) . ?
Si N5 1.7097(18) . ?
Si N6 1.7095(17) . ?
Si C1 1.874(2) . ?
Si C6 1.865(2) . ?
N1 C1 1.404(2) . ?
N1 C2 1.365(3) . ?
N1 C4 1.461(2) . ?
N2 C2 1.362(2) . ?
N2 C3 1.401(2) . ?
N2 C5 1.454(3) . ?
N3 C6 1.393(2) . ?
N3 C7 1.361(3) . ?
N3 C9 1.458(3) . ?
N4 C7 1.365(3) . ?
N4 C8 1.399(2) . ?
N4 C10 1.462(3) . ?
N5 C11 1.471(3) . ?
N5 C13 1.469(3) . ?
N6 C15 1.470(2) . ?
N6 C17 1.470(3) . ?
N7 C19 1.474(3) . ?
N7 C22 1.485(3) . ?
C1 C3 1.371(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.378(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.525(3) . ?
C19 C21 1.526(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.524(3) . ?
C22 C24 1.525(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cl1 C25 Cl2 111.88(14) . . ?
Cl1 C25 H25A 109.2 . . ?
Cl1 C25 H25B 109.2 . . ?
Cl2 C25 H25A 109.2 . . ?
Cl2 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N7 P C3 103.72(9) . . ?
N7 P C8 104.21(9) . . ?
C8 P C3 97.17(9) . . ?
N5 Si C1 116.81(9) . . ?
N5 Si C6 109.71(9) . . ?
N6 Si N5 109.42(8) . . ?
N6 Si C1 107.13(9) . . ?
N6 Si C6 114.19(8) . . ?
C6 Si C1 99.46(9) . . ?
C1 N1 C4 127.11(16) . . ?
C2 N1 C1 110.80(16) . . ?
C2 N1 C4 121.99(16) . . ?
C2 N2 C3 110.26(16) . . ?
C2 N2 C5 122.01(17) . . ?
C3 N2 C5 127.63(16) . . ?
C6 N3 C9 125.77(17) . . ?
C7 N3 C6 111.03(16) . . ?
C7 N3 C9 123.20(17) . . ?
C7 N4 C8 110.36(16) . . ?
C7 N4 C10 122.55(17) . . ?
C8 N4 C10 127.02(17) . . ?
C11 N5 Si 118.67(14) . . ?
C13 N5 Si 123.97(14) . . ?
C13 N5 C11 114.91(17) . . ?
C15 N6 Si 124.59(14) . . ?
C17 N6 Si 119.19(13) . . ?
C17 N6 C15 114.21(16) . . ?
C19 N7 P 121.87(13) . . ?
C19 N7 C22 116.70(16) . . ?
C22 N7 P 121.43(14) . . ?
N1 C1 Si 126.76(14) . . ?
C3 C1 Si 127.20(15) . . ?
C3 C1 N1 105.99(16) . . ?
N1 C2 S1 127.38(15) . . ?
N2 C2 S1 126.96(15) . . ?
N2 C2 N1 105.66(16) . . ?
N2 C3 P 119.41(14) . . ?
C1 C3 P 133.33(15) . . ?
C1 C3 N2 107.27(16) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 Si 125.08(14) . . ?
C8 C6 Si 127.82(15) . . ?
C8 C6 N3 106.31(16) . . ?
N3 C7 S2 127.12(16) . . ?
N3 C7 N4 105.60(16) . . ?
N4 C7 S2 127.27(16) . . ?
N4 C8 P 121.10(14) . . ?
C6 C8 P 132.18(15) . . ?
C6 C8 N4 106.69(17) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 108.8 . . ?
N5 C11 H11B 108.8 . . ?
N5 C11 C12 113.87(19) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.0 . . ?
N5 C13 H13B 109.0 . . ?
N5 C13 C14 113.07(18) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.0 . . ?
N6 C15 H15B 109.0 . . ?
N6 C15 C16 112.93(18) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 108.8 . . ?
N6 C17 H17B 108.8 . . ?
N6 C17 C18 113.86(17) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19 106.8 . . ?
N7 C19 C20 111.94(18) . . ?
N7 C19 C21 112.24(17) . . ?
C20 C19 H19 106.8 . . ?
C20 C19 C21 111.73(19) . . ?
C21 C19 H19 106.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22 106.7 . . ?
N7 C22 C23 113.35(17) . . ?
N7 C22 C24 112.31(17) . . ?
C23 C22 H22 106.7 . . ?
C23 C22 C24 110.65(19) . . ?
C24 C22 H22 106.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2248996'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MR-360
_chemical_formula_moiety         'C30 H58 N6 S2 Si'
_chemical_formula_sum            'C30 H58 N6 S2 Si'
_chemical_formula_weight         595.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2995(7)
_cell_length_b                   19.0824(6)
_cell_length_c                   26.3974(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7203.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24979
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16073
_reflns_number_total             24979
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         24979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5253(12)
 0.4747(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B),
  C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58099(7) 0.06701(4) 0.69623(4) 0.0315(2) Uani 1 1 d . . . . .
S2 S 0.90342(7) 0.29887(5) 0.51100(3) 0.0317(2) Uani 1 1 d . . . . .
Si Si 0.57330(7) 0.34577(4) 0.62287(3) 0.0203(2) Uani 1 1 d . . . . .
N1 N 0.5860(2) 0.20583(13) 0.67023(10) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.4828(2) 0.14584(13) 0.62805(11) 0.0241(6) Uani 1 1 d . . . . .
N3 N 0.7373(2) 0.31151(13) 0.56149(10) 0.0217(6) Uani 1 1 d . . . . .
N4 N 0.8495(2) 0.37442(13) 0.59329(11) 0.0236(6) Uani 1 1 d . . . . .
N5 N 0.5599(2) 0.39348(13) 0.67691(11) 0.0245(7) Uani 1 1 d . . . . .
N6 N 0.5086(2) 0.37186(13) 0.57186(10) 0.0236(6) Uani 1 1 d . . . . .
C1 C 0.5420(2) 0.25285(16) 0.63659(12) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.5496(3) 0.13993(17) 0.66476(13) 0.0240(8) Uani 1 1 d . . . . .
C3 C 0.4783(3) 0.21398(16) 0.61105(12) 0.0230(7) Uani 1 1 d . . . . .
H3 H 0.437255 0.230951 0.585565 0.028 Uiso 1 1 calc R . . . .
C4 C 0.6626(3) 0.22214(18) 0.70504(13) 0.0254(8) Uani 1 1 d . . . . .
H4A H 0.651042 0.198203 0.737715 0.031 Uiso 1 1 calc R . . . .
H4B H 0.663123 0.273236 0.711536 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7581(3) 0.20016(18) 0.68505(14) 0.0282(8) Uani 1 1 d . . . . .
H5A H 0.755871 0.150239 0.674916 0.034 Uiso 1 1 calc R . . . .
H5B H 0.773311 0.228187 0.654580 0.034 Uiso 1 1 calc R . . . .
C6 C 0.8347(3) 0.2102(2) 0.72438(17) 0.0436(10) Uani 1 1 d . . . . .
H6A H 0.837261 0.260208 0.734201 0.052 Uiso 1 1 calc R . . . .
H6B H 0.818907 0.182671 0.755005 0.052 Uiso 1 1 calc R . . . .
C7 C 0.9298(3) 0.1878(2) 0.70546(19) 0.0466(11) Uani 1 1 d . . . . .
H7A H 0.946129 0.215115 0.675281 0.070 Uiso 1 1 calc GR . . . .
H7B H 0.928424 0.137873 0.696859 0.070 Uiso 1 1 calc GR . . . .
H7C H 0.976554 0.195969 0.731957 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.4245(3) 0.08808(17) 0.60942(14) 0.0279(8) Uani 1 1 d . . . . .
H8A H 0.459811 0.043643 0.612559 0.034 Uiso 1 1 calc R . . . .
H8B H 0.411012 0.095662 0.573053 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3323(3) 0.08137(19) 0.63826(16) 0.0361(9) Uani 1 1 d . . . . .
H9A H 0.300635 0.037815 0.627227 0.043 Uiso 1 1 calc R . . . .
H9B H 0.346300 0.076540 0.674818 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2655(3) 0.1419(2) 0.63131(17) 0.0410(10) Uani 1 1 d . . . . .
H10A H 0.256428 0.150560 0.594664 0.049 Uiso 1 1 calc R . . . .
H10B H 0.293143 0.184654 0.646394 0.049 Uiso 1 1 calc R . . . .
C11 C 0.1712(3) 0.1276(2) 0.65587(19) 0.0503(12) Uani 1 1 d . . . . .
H11A H 0.141056 0.087927 0.638902 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.131451 0.169254 0.652756 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.180273 0.116529 0.691784 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.6980(2) 0.34829(16) 0.60281(12) 0.0220(7) Uani 1 1 d . . . . .
C13 C 0.8291(2) 0.32771(16) 0.55570(13) 0.0228(7) Uani 1 1 d . . . . .
C14 C 0.7704(2) 0.38648(16) 0.62170(13) 0.0231(7) Uani 1 1 d . . . . .
H14 H 0.766833 0.416849 0.650153 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6895(3) 0.25932(16) 0.52954(13) 0.0247(7) Uani 1 1 d . . . . .
H15A H 0.710875 0.264718 0.494084 0.030 Uiso 1 1 calc R . . . .
H15B H 0.621328 0.268248 0.530366 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7082(3) 0.18475(17) 0.54684(14) 0.0275(8) Uani 1 1 d . . . . .
H16A H 0.776519 0.176999 0.548854 0.033 Uiso 1 1 calc R . . . .
H16B H 0.681787 0.178043 0.581178 0.033 Uiso 1 1 calc R . . . .
C17 C 0.6655(3) 0.13130(18) 0.51108(16) 0.0368(9) Uani 1 1 d . . . . .
H17A H 0.694996 0.135970 0.477313 0.044 Uiso 1 1 calc R . . . .
H17B H 0.597910 0.141092 0.507275 0.044 Uiso 1 1 calc R . . . .
C18 C 0.6785(4) 0.0564(2) 0.5301(2) 0.0540(13) Uani 1 1 d . . . . .
H18A H 0.651091 0.023575 0.505672 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.647317 0.051000 0.562927 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.745354 0.046412 0.533875 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.9415(3) 0.40548(17) 0.60204(14) 0.0267(8) Uani 1 1 d . . . . .
H19A H 0.934440 0.447353 0.623849 0.032 Uiso 1 1 calc R . . . .
H19B H 0.968036 0.420929 0.569256 0.032 Uiso 1 1 calc R . . . .
C20 C 1.0087(3) 0.35447(17) 0.62708(14) 0.0277(8) Uani 1 1 d . . . . .
H20A H 0.981895 0.338553 0.659691 0.033 Uiso 1 1 calc R . . . .
H20B H 1.016504 0.312861 0.605080 0.033 Uiso 1 1 calc R . . . .
C21 C 1.1037(3) 0.38751(19) 0.63663(14) 0.0313(8) Uani 1 1 d . . . . .
H21A H 1.126718 0.408852 0.604797 0.038 Uiso 1 1 calc R . . . .
H21B H 1.096896 0.425387 0.661988 0.038 Uiso 1 1 calc R . . . .
C22 C 1.1754(3) 0.3349(2) 0.65554(18) 0.0462(11) Uani 1 1 d . . . . .
H22A H 1.186536 0.299503 0.629332 0.069 Uiso 1 1 calc GR . . . .
H22B H 1.151769 0.312061 0.686237 0.069 Uiso 1 1 calc GR . . . .
H22C H 1.234057 0.359186 0.663262 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.5058(3) 0.37074(18) 0.72125(14) 0.0304(8) Uani 1 1 d . . . . .
H23A H 0.543776 0.378805 0.752070 0.036 Uiso 1 1 calc R . . . .
H23B H 0.494407 0.319704 0.718554 0.036 Uiso 1 1 calc R . . . .
C24 C 0.4124(3) 0.4077(2) 0.72751(16) 0.0402(10) Uani 1 1 d . . . . .
H24A H 0.373949 0.399823 0.697332 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.422993 0.458133 0.731869 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.380137 0.389159 0.757371 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.5865(3) 0.46781(17) 0.67719(14) 0.0289(8) Uani 1 1 d . . . . .
H25A H 0.529004 0.496667 0.678060 0.035 Uiso 1 1 calc R . . . .
H25B H 0.619881 0.478653 0.645284 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6485(3) 0.4883(2) 0.72175(15) 0.0384(10) Uani 1 1 d . . . . .
H26A H 0.677457 0.533952 0.714978 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.697443 0.452945 0.726334 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.610543 0.491356 0.752572 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.4065(3) 0.37335(17) 0.57701(14) 0.0267(8) Uani 1 1 d . . . . .
H27A H 0.388960 0.347278 0.608006 0.032 Uiso 1 1 calc R . . . .
H27B H 0.378624 0.348522 0.547753 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3644(3) 0.44670(18) 0.57992(16) 0.0343(9) Uani 1 1 d . . . . .
H28A H 0.373211 0.470667 0.547439 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.395496 0.473342 0.606818 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.297422 0.443190 0.587380 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.5458(3) 0.40965(18) 0.52767(13) 0.0264(8) Uani 1 1 d . . . . .
H29A H 0.614689 0.404299 0.527038 0.032 Uiso 1 1 calc R . . . .
H29B H 0.531804 0.460176 0.531524 0.032 Uiso 1 1 calc R . . . .
C30 C 0.5062(3) 0.38436(19) 0.47724(14) 0.0358(9) Uani 1 1 d . . . . .
H30A H 0.540367 0.406548 0.449349 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.439841 0.396934 0.475072 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.512813 0.333349 0.474894 0.054 Uiso 1 1 calc GR . . . .


_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 C2 1.681(3) . ?
S2 C13 1.680(3) . ?
Si N5 1.703(3) . ?
Si N6 1.708(3) . ?
Si C1 1.864(3) . ?
Si C12 1.861(4) . ?
N1 C1 1.411(4) . ?
N1 C2 1.368(4) . ?
N1 C4 1.463(4) . ?
N2 C2 1.366(5) . ?
N2 C3 1.377(4) . ?
N2 C8 1.467(4) . ?
N3 C12 1.413(4) . ?
N3 C13 1.358(4) . ?
N3 C15 1.473(4) . ?
N4 C13 1.365(4) . ?
N4 C14 1.377(4) . ?
N4 C19 1.461(4) . ?
N5 C23 1.469(5) . ?
N5 C25 1.468(4) . ?
N6 C27 1.466(5) . ?
N6 C29 1.471(4) . ?
C1 C3 1.354(5) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.360(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.518(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N5 Si N6 116.35(14) . . ?
N5 Si C1 108.59(14) . . ?
N5 Si C12 109.40(15) . . ?
N6 Si C1 107.48(14) . . ?
N6 Si C12 106.70(15) . . ?
C12 Si C1 108.04(15) . . ?
C1 N1 C4 126.4(3) . . ?
C2 N1 C1 110.4(3) . . ?
C2 N1 C4 123.1(3) . . ?
C2 N2 C3 110.0(3) . . ?
C2 N2 C8 125.0(3) . . ?
C3 N2 C8 125.0(3) . . ?
C12 N3 C15 126.4(3) . . ?
C13 N3 C12 111.0(3) . . ?
C13 N3 C15 122.5(3) . . ?
C13 N4 C14 109.2(3) . . ?
C13 N4 C19 124.9(3) . . ?
C14 N4 C19 125.9(3) . . ?
C23 N5 Si 124.7(2) . . ?
C25 N5 Si 119.4(2) . . ?
C25 N5 C23 114.7(3) . . ?
C27 N6 Si 118.1(2) . . ?
C27 N6 C29 115.1(3) . . ?
C29 N6 Si 124.9(2) . . ?
N1 C1 Si 128.3(2) . . ?
C3 C1 Si 125.8(2) . . ?
C3 C1 N1 105.4(3) . . ?
N1 C2 S1 127.4(3) . . ?
N2 C2 S1 127.3(3) . . ?
N2 C2 N1 105.4(3) . . ?
N2 C3 H3 125.6 . . ?
C1 C3 N2 108.9(3) . . ?
C1 C3 H3 125.6 . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N1 C4 C5 113.3(3) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.0(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.8(4) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
N2 C8 C9 112.7(3) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 114.9(3) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.8(4) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 Si 126.0(2) . . ?
C14 C12 Si 129.7(3) . . ?
C14 C12 N3 104.3(3) . . ?
N3 C13 S2 128.0(3) . . ?
N3 C13 N4 105.9(3) . . ?
N4 C13 S2 126.1(3) . . ?
N4 C14 H14 125.2 . . ?
C12 C14 N4 109.6(3) . . ?
C12 C14 H14 125.2 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
N3 C15 C16 112.3(3) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(3) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.1(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
N4 C19 C20 112.2(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 111.9(3) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.6(3) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 108.7 . . ?
N5 C23 H23B 108.7 . . ?
N5 C23 C24 114.3(3) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 108.8 . . ?
N5 C25 H25B 108.8 . . ?
N5 C25 C26 113.8(3) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 108.6 . . ?
N6 C27 H27B 108.6 . . ?
N6 C27 C28 114.6(3) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 108.8 . . ?
N6 C29 H29B 108.8 . . ?
N6 C29 C30 113.7(3) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5253(12)
2 0.4747(12)
