# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Cj1522
_database_code_depnum_ccdc_archive 'CCDC 2154622'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H98 Ge2 N4'
_chemical_formula_weight         1164.72

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4999(2)
_cell_length_b                   11.1632(2)
_cell_length_c                   16.1816(4)
_cell_angle_alpha                90.716(2)
_cell_angle_beta                 94.053(2)
_cell_angle_gamma                101.225(2)
_cell_volume                     1678.41(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12178
_cell_measurement_theta_min      3.4720
_cell_measurement_theta_max      30.4900

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21351
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.305
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6590
_reflns_number_gt                5969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+1.5180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6590
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.39157(2) 0.48281(2) 0.12534(2) 0.01789(9) Uani 1 1 d . . . . .
N1 N 0.39934(18) 0.32642(15) 0.18781(10) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.2918(2) 0.23777(18) 0.22201(12) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.58322(17) 0.47614(15) 0.18692(10) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.2331(2) 0.13257(19) 0.17269(13) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.1226(2) 0.04705(19) 0.20289(14) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.082268 -0.024882 0.170810 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0710(3) 0.0654(2) 0.27859(14) 0.0249(5) Uani 1 1 d . . . . .
H4 H -0.003613 0.005892 0.298593 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1277(2) 0.1703(2) 0.32542(14) 0.0223(5) Uani 1 1 d . . . . .
H5 H 0.090314 0.182669 0.377086 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2386(2) 0.25832(18) 0.29840(13) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.2918(2) 0.37471(19) 0.35139(13) 0.0205(4) Uani 1 1 d . . . . .
H7 H 0.374507 0.424999 0.324788 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1732(3) 0.4498(2) 0.35444(16) 0.0315(5) Uani 1 1 d . . . . .
H8A H 0.143312 0.470260 0.298013 0.047 Uiso 1 1 calc R U . . .
H8B H 0.209962 0.525145 0.387296 0.047 Uiso 1 1 calc R U . . .
H8C H 0.090538 0.401985 0.379960 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3452(3) 0.3459(2) 0.43902(14) 0.0295(5) Uani 1 1 d . . . . .
H9A H 0.265046 0.298643 0.466943 0.044 Uiso 1 1 calc R U . . .
H9B H 0.383407 0.422422 0.470367 0.044 Uiso 1 1 calc R U . . .
H9C H 0.421201 0.298375 0.435847 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2819(3) 0.1165(2) 0.08645(14) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.378822 0.170070 0.083547 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2957(4) -0.0143(3) 0.0665(2) 0.0531(8) Uani 1 1 d . . . . .
H11A H 0.364342 -0.039665 0.107452 0.080 Uiso 1 1 calc R U . . .
H11B H 0.330122 -0.018657 0.011053 0.080 Uiso 1 1 calc R U . . .
H11C H 0.201599 -0.068560 0.068115 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1782(3) 0.1599(3) 0.02226(16) 0.0430(7) Uani 1 1 d . . . . .
H12A H 0.081972 0.109078 0.024142 0.065 Uiso 1 1 calc R U . . .
H12B H 0.211913 0.153034 -0.033141 0.065 Uiso 1 1 calc R U . . .
H12C H 0.174202 0.245245 0.034619 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5318(2) 0.37118(18) 0.22203(12) 0.0148(4) Uani 1 1 d . . . . .
C14 C 0.6041(2) 0.31680(18) 0.29180(12) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.5832(2) 0.19040(19) 0.29997(13) 0.0193(4) Uani 1 1 d . . . . .
H15 H 0.526078 0.138007 0.258464 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6451(2) 0.14063(19) 0.36825(14) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.630567 0.054324 0.372209 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7284(2) 0.21434(19) 0.43144(13) 0.0179(4) Uani 1 1 d . . . . .
C18 C 0.7507(2) 0.34079(19) 0.42131(13) 0.0194(4) Uani 1 1 d . . . . .
H18 H 0.808786 0.393311 0.462398 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6906(2) 0.39157(19) 0.35301(13) 0.0181(4) Uani 1 1 d . . . . .
H19 H 0.708337 0.477780 0.347809 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7839(2) 0.1596(2) 0.51069(13) 0.0216(5) Uani 1 1 d . . . . .
C21 C 0.8044(4) 0.0289(2) 0.49466(17) 0.0416(7) Uani 1 1 d . . . . .
H21A H 0.710372 -0.024426 0.481451 0.062 Uiso 1 1 calc R U . . .
H21B H 0.851412 -0.000015 0.544266 0.062 Uiso 1 1 calc R U . . .
H21C H 0.864445 0.027503 0.447992 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6729(3) 0.1596(3) 0.57486(16) 0.0364(6) Uani 1 1 d . . . . .
H22A H 0.662111 0.243634 0.586185 0.055 Uiso 1 1 calc R U . . .
H22B H 0.705496 0.124313 0.626207 0.055 Uiso 1 1 calc R U . . .
H22C H 0.580134 0.110801 0.553267 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9284(3) 0.2349(2) 0.54666(15) 0.0295(5) Uani 1 1 d . . . . .
H23A H 0.999507 0.239807 0.505186 0.044 Uiso 1 1 calc R U . . .
H23B H 0.961743 0.195690 0.596134 0.044 Uiso 1 1 calc R U . . .
H23C H 0.916190 0.317461 0.561610 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7289(2) 0.53954(18) 0.18901(12) 0.0139(4) Uani 1 1 d . . . . .
C25 C 0.7595(2) 0.66222(18) 0.21814(13) 0.0175(4) Uani 1 1 d . . . . .
C26 C 0.9004(2) 0.7273(2) 0.21639(14) 0.0237(5) Uani 1 1 d . . . . .
H26 H 0.922824 0.810192 0.235325 0.028 Uiso 1 1 calc R U . . .
C27 C 1.0078(2) 0.6743(2) 0.18786(15) 0.0277(5) Uani 1 1 d . . . . .
H27 H 1.103269 0.719997 0.187949 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9759(2) 0.5539(2) 0.15906(14) 0.0234(5) Uani 1 1 d . . . . .
H28 H 1.050342 0.517834 0.139374 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8365(2) 0.48440(19) 0.15838(12) 0.0171(4) Uani 1 1 d . . . . .
C30 C 0.8075(2) 0.35433(19) 0.12261(14) 0.0209(4) Uani 1 1 d . . . . .
H30 H 0.702267 0.320217 0.123928 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8896(3) 0.2724(2) 0.17408(16) 0.0284(5) Uani 1 1 d . . . . .
H31A H 0.993295 0.300948 0.170745 0.043 Uiso 1 1 calc R U . . .
H31B H 0.861817 0.188077 0.152441 0.043 Uiso 1 1 calc R U . . .
H31C H 0.866280 0.275744 0.231988 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8456(3) 0.3523(2) 0.03220(15) 0.0306(5) Uani 1 1 d . . . . .
H32A H 0.794983 0.407095 0.000163 0.046 Uiso 1 1 calc R U . . .
H32B H 0.816433 0.269016 0.008891 0.046 Uiso 1 1 calc R U . . .
H32C H 0.949637 0.379644 0.029741 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6445(2) 0.7226(2) 0.25189(14) 0.0236(5) Uani 1 1 d . . . . .
H33 H 0.555923 0.658167 0.254947 0.028 Uiso 1 1 calc R U . . .
C34 C 0.6895(3) 0.7754(3) 0.33952(16) 0.0369(6) Uani 1 1 d . . . . .
H34A H 0.718011 0.712052 0.374730 0.055 Uiso 1 1 calc R U . . .
H34B H 0.608545 0.803794 0.362270 0.055 Uiso 1 1 calc R U . . .
H34C H 0.770945 0.844132 0.337739 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6060(4) 0.8206(3) 0.1953(2) 0.0507(8) Uani 1 1 d . . . . .
H35A H 0.691161 0.885092 0.190829 0.076 Uiso 1 1 calc R U . . .
H35B H 0.529675 0.855535 0.218196 0.076 Uiso 1 1 calc R U . . .
H35C H 0.572342 0.784445 0.140162 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4534(2) 0.4404(2) 0.01490(13) 0.0210(4) Uani 1 1 d . . . . .
H36A H 0.510141 0.374986 0.020028 0.025 Uiso 1 1 calc R U . . .
H36B H 0.368627 0.412184 -0.024641 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C36 1.999(2) . ?
Ge1 N2 2.0276(16) . ?
Ge1 N1 2.0393(17) . ?
Ge1 C13 2.485(2) . ?
N1 C13 1.338(3) . ?
N1 C1 1.425(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.409(3) . ?
N2 C13 1.329(3) . ?
N2 C24 1.425(2) . ?
C2 C3 1.395(3) . ?
C2 C10 1.521(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.528(3) . ?
C7 C9 1.531(3) . ?
C7 C8 1.532(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.524(4) . ?
C10 C12 1.529(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.478(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(3) . ?
C17 C20 1.531(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.530(3) . ?
C20 C22 1.531(3) . ?
C20 C23 1.535(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.406(3) . ?
C24 C25 1.411(3) . ?
C25 C26 1.396(3) . ?
C25 C33 1.519(3) . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.523(3) . ?
C30 C31 1.531(3) . ?
C30 C32 1.533(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.518(4) . ?
C33 C34 1.528(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C36 1.551(4) 2_665 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Ge1 N2 94.35(8) . . ?
C36 Ge1 N1 101.26(8) . . ?
N2 Ge1 N1 64.52(7) . . ?
C36 Ge1 C13 102.48(8) . . ?
N2 Ge1 C13 32.28(7) . . ?
N1 Ge1 C13 32.54(6) . . ?
C13 N1 C1 126.66(17) . . ?
C13 N1 Ge1 92.39(12) . . ?
C1 N1 Ge1 132.78(13) . . ?
C6 C1 C2 121.24(18) . . ?
C6 C1 N1 121.55(17) . . ?
C2 C1 N1 117.02(18) . . ?
C13 N2 C24 127.83(17) . . ?
C13 N2 Ge1 93.18(12) . . ?
C24 N2 Ge1 138.40(13) . . ?
C3 C2 C1 118.27(19) . . ?
C3 C2 C10 120.70(19) . . ?
C1 C2 C10 120.91(19) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.12(19) . . ?
C5 C6 C7 118.63(19) . . ?
C1 C6 C7 123.19(18) . . ?
C6 C7 C9 111.50(18) . . ?
C6 C7 C8 110.53(18) . . ?
C9 C7 C8 110.64(19) . . ?
C6 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 113.1(2) . . ?
C2 C10 C12 109.4(2) . . ?
C11 C10 C12 110.7(2) . . ?
C2 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 108.94(17) . . ?
N2 C13 C14 125.78(18) . . ?
N1 C13 C14 125.13(18) . . ?
N2 C13 Ge1 54.54(10) . . ?
N1 C13 Ge1 55.07(10) . . ?
C14 C13 Ge1 169.27(14) . . ?
C15 C14 C19 118.51(19) . . ?
C15 C14 C13 121.07(18) . . ?
C19 C14 C13 120.36(18) . . ?
C16 C15 C14 120.52(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.70(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 116.95(19) . . ?
C18 C17 C20 121.44(19) . . ?
C16 C17 C20 121.49(19) . . ?
C19 C18 C17 121.87(19) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 120.41(19) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C22 109.7(2) . . ?
C21 C20 C17 111.21(19) . . ?
C22 C20 C17 107.77(18) . . ?
C21 C20 C23 107.9(2) . . ?
C22 C20 C23 108.3(2) . . ?
C17 C20 C23 111.91(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 121.26(18) . . ?
C29 C24 N2 121.20(17) . . ?
C25 C24 N2 117.42(18) . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 C33 120.22(19) . . ?
C24 C25 C33 121.79(18) . . ?
C27 C26 C25 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.09(19) . . ?
C28 C29 C30 118.63(19) . . ?
C24 C29 C30 123.25(18) . . ?
C29 C30 C31 111.63(18) . . ?
C29 C30 C32 111.10(18) . . ?
C31 C30 C32 110.08(19) . . ?
C29 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C25 111.9(2) . . ?
C35 C33 C34 110.4(2) . . ?
C25 C33 C34 111.5(2) . . ?
C35 C33 H33 107.6 . . ?
C25 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C36 Ge1 105.74(19) 2_665 . ?
C36 C36 H36A 110.6 2_665 . ?
Ge1 C36 H36A 110.6 . . ?
C36 C36 H36B 110.6 2_665 . ?
Ge1 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT910_Cj1522              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1524
_database_code_depnum_ccdc_archive 'CCDC 2154623'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H96 N4 O4 Si2'
_chemical_formula_weight         1113.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0014(4)
_cell_length_b                   15.9395(4)
_cell_length_c                   17.9934(4)
_cell_angle_alpha                82.276(2)
_cell_angle_beta                 70.961(2)
_cell_angle_gamma                68.515(3)
_cell_volume                     3279.49(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    18247
_cell_measurement_theta_min      3.8180
_cell_measurement_theta_max      76.5340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.866
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62830
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.472
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12160
_reflns_number_gt                10149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12160
_refine_ls_number_parameters     751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.04096(3) 0.72327(3) 0.32172(2) 0.02213(11) Uani 1 1 d . . . . .
O1 O -0.09184(8) 0.77558(7) 0.24871(6) 0.0250(2) Uani 1 1 d . . . . .
N1 N -0.19979(10) 0.76219(9) 0.39982(7) 0.0233(3) Uani 1 1 d . . . . .
C1 C -0.31532(12) 0.80293(11) 0.39447(8) 0.0240(3) Uani 1 1 d . . . . .
H1 H -0.064(3) 0.598(2) 0.3545(19) 0.080(10) Uiso 1 1 d . . . . .
Si2 Si 0.04089(3) 0.77785(3) 0.18989(2) 0.02264(11) Uani 1 1 d . . . . .
O2 O 0.09160(8) 0.72548(7) 0.26309(6) 0.0246(2) Uani 1 1 d . . . . .
N2 N -0.04471(10) 0.77252(9) 0.40909(7) 0.0230(3) Uani 1 1 d . . . . .
C2 C -0.36034(13) 0.89616(11) 0.37994(9) 0.0271(3) Uani 1 1 d . . . . .
H2 H -0.052(2) 0.9123(18) 0.1932(16) 0.058(8) Uiso 1 1 d . . . . .
O3 O -0.01350(10) 0.61403(8) 0.33590(7) 0.0300(3) Uani 1 1 d . . . . .
N3 N 0.05951(10) 0.71461(9) 0.10731(7) 0.0241(3) Uani 1 1 d . . . . .
C3 C -0.47112(13) 0.93171(12) 0.37032(10) 0.0315(4) Uani 1 1 d . . . . .
H3 H -0.503952 0.994780 0.361921 0.038 Uiso 1 1 calc R U . . .
O4 O 0.00821(11) 0.88770(8) 0.17359(7) 0.0299(3) Uani 1 1 d . . . . .
N4 N 0.19378(10) 0.76183(9) 0.10862(7) 0.0232(3) Uani 1 1 d . . . . .
C4 C -0.53339(14) 0.87706(13) 0.37278(10) 0.0358(4) Uani 1 1 d . . . . .
H4 H -0.608025 0.902553 0.365580 0.043 Uiso 1 1 calc R U . . .
C5 C -0.48776(14) 0.78561(13) 0.38564(10) 0.0330(4) Uani 1 1 d . . . . .
H5 H -0.531169 0.748470 0.386871 0.040 Uiso 1 1 calc R U . . .
C6 C -0.37846(13) 0.74662(11) 0.39691(9) 0.0276(3) Uani 1 1 d . . . . .
C7 C -0.32553(14) 0.64518(12) 0.40535(10) 0.0313(4) Uani 1 1 d . . . . .
H7 H -0.266501 0.632548 0.433534 0.038 Uiso 1 1 calc R U . . .
C8 C -0.41447(17) 0.60109(14) 0.45318(12) 0.0427(4) Uani 1 1 d . . . . .
H8A H -0.459154 0.632491 0.503037 0.064 Uiso 1 1 calc R U . . .
H8B H -0.374041 0.537619 0.463808 0.064 Uiso 1 1 calc R U . . .
H8C H -0.467007 0.605004 0.423248 0.064 Uiso 1 1 calc R U . . .
C9 C -0.26232(16) 0.60374(13) 0.32334(11) 0.0385(4) Uani 1 1 d . . . . .
H9A H -0.319062 0.610967 0.295938 0.058 Uiso 1 1 calc R U . . .
H9B H -0.219398 0.539449 0.328678 0.058 Uiso 1 1 calc R U . . .
H9C H -0.208182 0.634381 0.293103 0.058 Uiso 1 1 calc R U . . .
C10 C -0.29297(13) 0.95962(11) 0.36867(9) 0.0283(3) Uani 1 1 d . . . . .
H10 H -0.214068 0.923044 0.372991 0.034 Uiso 1 1 calc R U . . .
C11 C -0.35017(16) 1.03208(12) 0.43178(11) 0.0378(4) Uani 1 1 d . . . . .
H11A H -0.428028 1.068677 0.428983 0.057 Uiso 1 1 calc R U . . .
H11B H -0.303400 1.070775 0.422866 0.057 Uiso 1 1 calc R U . . .
H11C H -0.355647 1.003114 0.483858 0.057 Uiso 1 1 calc R U . . .
C12 C -0.27831(15) 1.00284(12) 0.28653(10) 0.0350(4) Uani 1 1 d . . . . .
H12A H -0.248272 0.955828 0.247293 0.053 Uiso 1 1 calc R U . . .
H12B H -0.223764 1.035174 0.276522 0.053 Uiso 1 1 calc R U . . .
H12C H -0.353483 1.045248 0.283074 0.053 Uiso 1 1 calc R U . . .
C13 C -0.15805(12) 0.78761(10) 0.44739(9) 0.0228(3) Uani 1 1 d . . . . .
C14 C -0.21861(13) 0.81785(10) 0.52925(9) 0.0244(3) Uani 1 1 d . . . . .
C15 C -0.30699(13) 0.78665(11) 0.57404(9) 0.0285(3) Uani 1 1 d . . . . .
H15 H -0.335542 0.754396 0.549609 0.034 Uiso 1 1 calc R U . . .
C16 C -0.35407(14) 0.80211(12) 0.65419(10) 0.0314(4) Uani 1 1 d . . . . .
H16 H -0.414329 0.779875 0.683672 0.038 Uiso 1 1 calc R U . . .
C17 C -0.31555(13) 0.84921(11) 0.69259(9) 0.0273(3) Uani 1 1 d . . . . .
C18 C -0.23135(14) 0.88522(11) 0.64573(9) 0.0292(3) Uani 1 1 d . . . . .
H18 H -0.206875 0.921287 0.669455 0.035 Uiso 1 1 calc R U . . .
C19 C -0.18301(13) 0.86963(11) 0.56590(9) 0.0282(3) Uani 1 1 d . . . . .
H19 H -0.125334 0.894217 0.535809 0.034 Uiso 1 1 calc R U . . .
C20 C -0.35808(15) 0.85966(12) 0.78200(10) 0.0333(4) Uani 1 1 d . . . . .
C21 C -0.42440(19) 0.95969(14) 0.80254(11) 0.0458(5) Uani 1 1 d . . . . .
H21A H -0.372546 0.994358 0.779562 0.069 Uiso 1 1 calc R U . . .
H21B H -0.452566 0.965968 0.859806 0.069 Uiso 1 1 calc R U . . .
H21C H -0.490350 0.982488 0.781354 0.069 Uiso 1 1 calc R U . . .
C22 C -0.43737(17) 0.80566(14) 0.82273(10) 0.0422(4) Uani 1 1 d . . . . .
H22A H -0.507214 0.828822 0.805700 0.063 Uiso 1 1 calc R U . . .
H22B H -0.459268 0.811465 0.879827 0.063 Uiso 1 1 calc R U . . .
H22C H -0.396556 0.742025 0.808836 0.063 Uiso 1 1 calc R U . . .
C23 C -0.25289(19) 0.82456(18) 0.81332(12) 0.0538(5) Uani 1 1 d . . . . .
H23A H -0.207815 0.762001 0.797246 0.081 Uiso 1 1 calc R U . . .
H23B H -0.279534 0.827316 0.870848 0.081 Uiso 1 1 calc R U . . .
H23C H -0.204211 0.861973 0.791867 0.081 Uiso 1 1 calc R U . . .
C24 C 0.04380(12) 0.77286(11) 0.44007(9) 0.0262(3) Uani 1 1 d . . . . .
C25 C 0.09122(13) 0.84176(12) 0.41306(9) 0.0285(3) Uani 1 1 d . . . . .
C26 C 0.17580(14) 0.84338(13) 0.44438(10) 0.0362(4) Uani 1 1 d . . . . .
H26 H 0.208796 0.889527 0.427886 0.043 Uiso 1 1 calc R U . . .
C27 C 0.21236(15) 0.77919(15) 0.49884(11) 0.0427(4) Uani 1 1 d . . . . .
H27 H 0.269322 0.781886 0.519805 0.051 Uiso 1 1 calc R U . . .
C28 C 0.16630(15) 0.71151(14) 0.52264(11) 0.0401(4) Uani 1 1 d . . . . .
H28 H 0.192761 0.667348 0.559613 0.048 Uiso 1 1 calc R U . . .
C29 C 0.08109(14) 0.70617(12) 0.49358(10) 0.0326(4) Uani 1 1 d . . . . .
C30 C 0.03552(16) 0.62834(12) 0.51967(11) 0.0376(4) Uani 1 1 d . . . . .
H30 H -0.029567 0.639903 0.497302 0.045 Uiso 1 1 calc R U . . .
C31 C -0.0130(2) 0.62124(16) 0.60917(12) 0.0513(5) Uani 1 1 d . . . . .
H31A H 0.049274 0.608417 0.632891 0.077 Uiso 1 1 calc R U . . .
H31B H -0.045192 0.572441 0.622739 0.077 Uiso 1 1 calc R U . . .
H31C H -0.074141 0.678304 0.629152 0.077 Uiso 1 1 calc R U . . .
C32 C 0.12995(19) 0.53987(14) 0.48524(14) 0.0512(5) Uani 1 1 d . . . . .
H32A H 0.153753 0.544671 0.427702 0.077 Uiso 1 1 calc R U . . .
H32B H 0.099567 0.490233 0.502086 0.077 Uiso 1 1 calc R U . . .
H32C H 0.196904 0.528165 0.503909 0.077 Uiso 1 1 calc R U . . .
C33 C 0.05280(14) 0.91329(11) 0.35356(9) 0.0299(3) Uani 1 1 d . . . . .
H33 H 0.000620 0.895662 0.333327 0.036 Uiso 1 1 calc R U . . .
C34 C -0.01694(16) 1.00572(13) 0.39157(11) 0.0379(4) Uani 1 1 d . . . . .
H34A H -0.086216 1.002247 0.433188 0.057 Uiso 1 1 calc R U . . .
H34B H -0.040132 1.050393 0.351650 0.057 Uiso 1 1 calc R U . . .
H34C H 0.030919 1.023618 0.414169 0.057 Uiso 1 1 calc R U . . .
C35 C 0.15569(16) 0.91850(13) 0.28310(10) 0.0377(4) Uani 1 1 d . . . . .
H35A H 0.207854 0.936767 0.300982 0.056 Uiso 1 1 calc R U . . .
H35B H 0.127302 0.962827 0.244573 0.056 Uiso 1 1 calc R U . . .
H35C H 0.197689 0.859230 0.258718 0.056 Uiso 1 1 calc R U . . .
C36 C 0.01746(13) 0.64416(11) 0.10360(9) 0.0263(3) Uani 1 1 d . . . . .
C37 C 0.08420(14) 0.55297(11) 0.11215(10) 0.0310(3) Uani 1 1 d . . . . .
C38 C 0.03651(17) 0.48747(13) 0.11235(11) 0.0401(4) Uani 1 1 d . . . . .
H38 H 0.080987 0.425626 0.116503 0.048 Uiso 1 1 calc R U . . .
C39 C -0.07390(18) 0.51055(14) 0.10664(12) 0.0440(4) Uani 1 1 d . . . . .
H39 H -0.105228 0.464896 0.107922 0.053 Uiso 1 1 calc R U . . .
C40 C -0.13861(16) 0.59987(13) 0.09909(11) 0.0380(4) Uani 1 1 d . . . . .
H40 H -0.214630 0.615111 0.095433 0.046 Uiso 1 1 calc R U . . .
C41 C -0.09483(14) 0.66834(12) 0.09670(9) 0.0301(3) Uani 1 1 d . . . . .
C42 C -0.16867(14) 0.76513(12) 0.08557(11) 0.0345(4) Uani 1 1 d . . . . .
H42 H -0.120693 0.803857 0.079253 0.041 Uiso 1 1 calc R U . . .
C43 C -0.20445(16) 0.77566(15) 0.01078(11) 0.0421(4) Uani 1 1 d . . . . .
H43A H -0.134976 0.756875 -0.034686 0.063 Uiso 1 1 calc R U . . .
H43B H -0.250016 0.838912 0.003769 0.063 Uiso 1 1 calc R U . . .
H43C H -0.251249 0.737929 0.015402 0.063 Uiso 1 1 calc R U . . .
C44 C -0.27606(15) 0.79833(14) 0.15726(12) 0.0431(4) Uani 1 1 d . . . . .
H44A H -0.322128 0.759011 0.166679 0.065 Uiso 1 1 calc R U . . .
H44B H -0.322989 0.860187 0.147220 0.065 Uiso 1 1 calc R U . . .
H44C H -0.251564 0.796967 0.203594 0.065 Uiso 1 1 calc R U . . .
C45 C 0.20489(14) 0.52224(12) 0.12152(10) 0.0346(4) Uani 1 1 d . . . . .
H45 H 0.224567 0.577295 0.121520 0.042 Uiso 1 1 calc R U . . .
C46 C 0.20989(17) 0.47164(14) 0.19915(12) 0.0452(5) Uani 1 1 d . . . . .
H46A H 0.153379 0.510316 0.242876 0.068 Uiso 1 1 calc R U . . .
H46B H 0.287868 0.455176 0.203963 0.068 Uiso 1 1 calc R U . . .
H46C H 0.191655 0.416889 0.200515 0.068 Uiso 1 1 calc R U . . .
C47 C 0.29563(17) 0.46428(14) 0.05205(12) 0.0460(5) Uani 1 1 d . . . . .
H47A H 0.281250 0.407956 0.052585 0.069 Uiso 1 1 calc R U . . .
H47B H 0.373272 0.450536 0.056571 0.069 Uiso 1 1 calc R U . . .
H47C H 0.290290 0.497345 0.002642 0.069 Uiso 1 1 calc R U . . .
C48 C 0.16428(12) 0.72193(10) 0.06399(9) 0.0241(3) Uani 1 1 d . . . . .
C49 C 0.22159(13) 0.69780(11) -0.01931(9) 0.0261(3) Uani 1 1 d . . . . .
C50 C 0.15343(14) 0.70591(12) -0.06754(10) 0.0321(4) Uani 1 1 d . . . . .
H50 H 0.071790 0.722207 -0.045511 0.039 Uiso 1 1 calc R U . . .
C51 C 0.20394(15) 0.69037(13) -0.14722(10) 0.0344(4) Uani 1 1 d . . . . .
H51 H 0.155889 0.697537 -0.179330 0.041 Uiso 1 1 calc R U . . .
C52 C 0.32459(15) 0.66422(11) -0.18199(9) 0.0303(3) Uani 1 1 d . . . . .
C53 C 0.39152(14) 0.65536(11) -0.13286(10) 0.0300(3) Uani 1 1 d . . . . .
H53 H 0.473387 0.637131 -0.154498 0.036 Uiso 1 1 calc R U . . .
C54 C 0.34153(13) 0.67251(11) -0.05291(9) 0.0285(3) Uani 1 1 d . . . . .
H54 H 0.389238 0.667000 -0.020942 0.034 Uiso 1 1 calc R U . . .
C55 C 0.37660(16) 0.65034(12) -0.27110(10) 0.0353(4) Uani 1 1 d . . . . .
C56 C 0.3322(2) 0.58559(18) -0.29609(13) 0.0589(6) Uani 1 1 d . . . . .
H56A H 0.353502 0.527901 -0.267839 0.088 Uiso 1 1 calc R U . . .
H56B H 0.366886 0.575815 -0.352811 0.088 Uiso 1 1 calc R U . . .
H56C H 0.247653 0.611513 -0.283651 0.088 Uiso 1 1 calc R U . . .
C57 C 0.50966(17) 0.61002(14) -0.29663(10) 0.0431(4) Uani 1 1 d . . . . .
H57A H 0.540691 0.650298 -0.281336 0.065 Uiso 1 1 calc R U . . .
H57B H 0.539029 0.603128 -0.353828 0.065 Uiso 1 1 calc R U . . .
H57C H 0.534080 0.550924 -0.270999 0.065 Uiso 1 1 calc R U . . .
C58 C 0.34170(19) 0.74209(15) -0.31244(11) 0.0476(5) Uani 1 1 d . . . . .
H58A H 0.257092 0.767415 -0.299647 0.071 Uiso 1 1 calc R U . . .
H58B H 0.376138 0.734680 -0.369431 0.071 Uiso 1 1 calc R U . . .
H58C H 0.369497 0.782971 -0.294716 0.071 Uiso 1 1 calc R U . . .
C59 C 0.28329(12) 0.80065(11) 0.08653(9) 0.0248(3) Uani 1 1 d . . . . .
C60 C 0.27750(13) 0.87658(11) 0.03705(9) 0.0289(3) Uani 1 1 d . . . . .
C61 C 0.36710(14) 0.91166(12) 0.01980(11) 0.0349(4) Uani 1 1 d . . . . .
H61 H 0.365176 0.962973 -0.014090 0.042 Uiso 1 1 calc R U . . .
C62 C 0.45806(14) 0.87317(13) 0.05104(11) 0.0384(4) Uani 1 1 d . . . . .
H62 H 0.518755 0.897288 0.037950 0.046 Uiso 1 1 calc R U . . .
C63 C 0.46075(14) 0.79955(13) 0.10137(11) 0.0362(4) Uani 1 1 d . . . . .
H63 H 0.523309 0.773955 0.123099 0.043 Uiso 1 1 calc R U . . .
C64 C 0.37379(13) 0.76179(11) 0.12110(9) 0.0284(3) Uani 1 1 d . . . . .
C65 C 0.37907(14) 0.68041(13) 0.17579(10) 0.0337(4) Uani 1 1 d . . . . .
H65 H 0.299809 0.676050 0.195627 0.040 Uiso 1 1 calc R U . . .
C66 C 0.4614(2) 0.59440(14) 0.13146(12) 0.0519(5) Uani 1 1 d . . . . .
H66A H 0.436009 0.588867 0.087257 0.078 Uiso 1 1 calc R U . . .
H66B H 0.461045 0.542174 0.167042 0.078 Uiso 1 1 calc R U . . .
H66C H 0.539939 0.596865 0.111592 0.078 Uiso 1 1 calc R U . . .
C67 C 0.4153(2) 0.68687(16) 0.24698(13) 0.0557(6) Uani 1 1 d . . . . .
H67A H 0.495821 0.684907 0.229456 0.084 Uiso 1 1 calc R U . . .
H67B H 0.408340 0.636153 0.283228 0.084 Uiso 1 1 calc R U . . .
H67C H 0.364853 0.743698 0.273883 0.084 Uiso 1 1 calc R U . . .
C68 C 0.17753(14) 0.92438(12) 0.00330(10) 0.0334(4) Uani 1 1 d . . . . .
H68 H 0.122235 0.890455 0.021206 0.040 Uiso 1 1 calc R U . . .
C69 C 0.11304(16) 1.01999(13) 0.03508(14) 0.0464(5) Uani 1 1 d . . . . .
H69A H 0.084451 1.017262 0.092610 0.070 Uiso 1 1 calc R U . . .
H69B H 0.047459 1.049558 0.014049 0.070 Uiso 1 1 calc R U . . .
H69C H 0.165861 1.054421 0.018940 0.070 Uiso 1 1 calc R U . . .
C70 C 0.21837(17) 0.92572(16) -0.08693(11) 0.0464(5) Uani 1 1 d . . . . .
H70A H 0.271994 0.959400 -0.105974 0.070 Uiso 1 1 calc R U . . .
H70B H 0.151300 0.954865 -0.106522 0.070 Uiso 1 1 calc R U . . .
H70C H 0.257903 0.863767 -0.105903 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O3 1.6459(13) . ?
Si1 O1 1.6515(11) . ?
Si1 O2 1.7126(10) . ?
Si1 N2 1.8286(13) . ?
Si1 N1 2.0065(12) . ?
Si1 C13 2.3909(15) . ?
Si1 Si2 2.4481(6) . ?
O1 Si2 1.7156(10) . ?
N1 C13 1.323(2) . ?
N1 C1 1.4318(19) . ?
C1 C2 1.406(2) . ?
C1 C6 1.410(2) . ?
Si2 O4 1.6524(13) . ?
Si2 O2 1.6536(11) . ?
Si2 N3 1.8087(13) . ?
Si2 N4 1.9968(12) . ?
Si2 C48 2.3715(15) . ?
N2 C13 1.3515(19) . ?
N2 C24 1.4348(19) . ?
C2 C3 1.401(2) . ?
C2 C10 1.520(2) . ?
O3 H1 0.76(3) . ?
N3 C48 1.3697(19) . ?
N3 C36 1.435(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9500 . ?
O4 H2 0.72(3) . ?
N4 C48 1.309(2) . ?
N4 C59 1.4333(19) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.516(2) . ?
C7 C8 1.535(2) . ?
C7 C9 1.537(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.528(2) . ?
C10 C11 1.533(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.476(2) . ?
C14 C15 1.387(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(2) . ?
C17 C20 1.532(2) . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.526(3) . ?
C20 C23 1.536(3) . ?
C20 C21 1.538(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.394(2) . ?
C24 C25 1.407(2) . ?
C25 C26 1.399(2) . ?
C25 C33 1.516(2) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.520(3) . ?
C30 C31 1.531(3) . ?
C30 C32 1.533(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(2) . ?
C33 C35 1.533(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.410(2) . ?
C36 C37 1.411(2) . ?
C37 C38 1.395(2) . ?
C37 C45 1.523(2) . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.516(3) . ?
C42 C43 1.532(2) . ?
C42 C44 1.536(3) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.524(3) . ?
C45 C47 1.536(2) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.472(2) . ?
C49 C50 1.394(2) . ?
C49 C54 1.396(2) . ?
C50 C51 1.382(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(2) . ?
C52 C55 1.535(2) . ?
C53 C54 1.390(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.527(3) . ?
C55 C58 1.530(3) . ?
C55 C57 1.537(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.397(2) . ?
C59 C64 1.412(2) . ?
C60 C61 1.400(2) . ?
C60 C68 1.518(2) . ?
C61 C62 1.379(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.380(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.514(3) . ?
C65 C66 1.524(3) . ?
C65 C67 1.529(3) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.529(3) . ?
C68 C70 1.534(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
O3 Si1 O1 120.13(6) . . ?
O3 Si1 O2 101.07(6) . . ?
O1 Si1 O2 86.80(5) . . ?
O3 Si1 N2 109.64(6) . . ?
O1 Si1 N2 128.12(6) . . ?
O2 Si1 N2 97.77(5) . . ?
O3 Si1 N1 96.55(6) . . ?
O1 Si1 N1 91.97(5) . . ?
O2 Si1 N1 160.30(6) . . ?
N2 Si1 N1 67.74(5) . . ?
O3 Si1 C13 104.80(6) . . ?
O1 Si1 C13 113.67(5) . . ?
O2 Si1 C13 130.97(5) . . ?
N2 Si1 C13 34.18(5) . . ?
N1 Si1 C13 33.58(5) . . ?
O3 Si1 Si2 118.26(4) . . ?
O1 Si1 Si2 44.40(4) . . ?
O2 Si1 Si2 42.40(4) . . ?
N2 Si1 Si2 120.78(4) . . ?
N1 Si1 Si2 133.08(4) . . ?
C13 Si1 Si2 136.94(4) . . ?
Si1 O1 Si2 93.26(5) . . ?
C13 N1 C1 125.33(12) . . ?
C13 N1 Si1 89.37(9) . . ?
C1 N1 Si1 134.90(10) . . ?
C2 C1 C6 120.87(14) . . ?
C2 C1 N1 120.34(13) . . ?
C6 C1 N1 118.54(14) . . ?
O4 Si2 O2 122.75(6) . . ?
O4 Si2 O1 99.60(6) . . ?
O2 Si2 O1 86.63(5) . . ?
O4 Si2 N3 114.66(6) . . ?
O2 Si2 N3 120.11(6) . . ?
O1 Si2 N3 99.95(5) . . ?
O4 Si2 N4 87.74(6) . . ?
O2 Si2 N4 97.19(5) . . ?
O1 Si2 N4 168.22(5) . . ?
N3 Si2 N4 68.48(5) . . ?
O4 Si2 C48 101.00(6) . . ?
O2 Si2 C48 113.91(5) . . ?
O1 Si2 C48 135.03(5) . . ?
N3 Si2 C48 35.09(5) . . ?
N4 Si2 C48 33.50(5) . . ?
O4 Si2 Si1 118.79(5) . . ?
O2 Si2 Si1 44.30(4) . . ?
O1 Si2 Si1 42.34(4) . . ?
N3 Si2 Si1 117.34(5) . . ?
N4 Si2 Si1 140.29(4) . . ?
C48 Si2 Si1 140.20(4) . . ?
Si2 O2 Si1 93.30(5) . . ?
C13 N2 C24 128.32(12) . . ?
C13 N2 Si1 96.34(9) . . ?
C24 N2 Si1 133.21(10) . . ?
C3 C2 C1 118.05(15) . . ?
C3 C2 C10 117.94(15) . . ?
C1 C2 C10 123.88(13) . . ?
Si1 O3 H1 118(2) . . ?
C48 N3 C36 126.96(12) . . ?
C48 N3 Si2 95.52(9) . . ?
C36 N3 Si2 130.76(10) . . ?
C4 C3 C2 121.34(16) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Si2 O4 H2 112(2) . . ?
C48 N4 C59 128.45(13) . . ?
C48 N4 Si2 89.16(9) . . ?
C59 N4 Si2 138.92(10) . . ?
C5 C4 C3 120.20(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.94(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.57(15) . . ?
C5 C6 C7 120.46(14) . . ?
C1 C6 C7 120.80(14) . . ?
C6 C7 C8 113.12(14) . . ?
C6 C7 C9 109.38(14) . . ?
C8 C7 C9 110.80(14) . . ?
C6 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 110.17(13) . . ?
C2 C10 C11 112.15(13) . . ?
C12 C10 C11 110.67(14) . . ?
C2 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 106.49(12) . . ?
N1 C13 C14 127.37(13) . . ?
N2 C13 C14 125.88(13) . . ?
N1 C13 Si1 57.05(7) . . ?
N2 C13 Si1 49.48(7) . . ?
C14 C13 Si1 172.26(11) . . ?
C15 C14 C19 118.40(14) . . ?
C15 C14 C13 118.84(13) . . ?
C19 C14 C13 122.46(13) . . ?
C14 C15 C16 120.61(14) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 121.86(15) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 116.84(14) . . ?
C16 C17 C20 122.83(14) . . ?
C18 C17 C20 120.30(14) . . ?
C19 C18 C17 121.74(14) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 120.34(14) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C22 C20 C17 111.97(14) . . ?
C22 C20 C23 107.84(17) . . ?
C17 C20 C23 108.90(14) . . ?
C22 C20 C21 108.86(15) . . ?
C17 C20 C21 109.73(15) . . ?
C23 C20 C21 109.49(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 122.47(14) . . ?
C29 C24 N2 120.40(14) . . ?
C25 C24 N2 117.12(14) . . ?
C26 C25 C24 117.25(16) . . ?
C26 C25 C33 120.04(15) . . ?
C24 C25 C33 122.70(14) . . ?
C27 C26 C25 121.34(17) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 119.99(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.47(18) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 117.43(17) . . ?
C24 C29 C30 123.00(15) . . ?
C28 C29 C30 119.55(16) . . ?
C29 C30 C31 112.69(15) . . ?
C29 C30 C32 110.11(16) . . ?
C31 C30 C32 111.52(17) . . ?
C29 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C34 111.47(13) . . ?
C25 C33 C35 111.72(14) . . ?
C34 C33 C35 110.78(14) . . ?
C25 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 120.91(15) . . ?
C41 C36 N3 118.53(14) . . ?
C37 C36 N3 120.42(14) . . ?
C38 C37 C36 118.05(16) . . ?
C38 C37 C45 118.27(16) . . ?
C36 C37 C45 123.68(15) . . ?
C39 C38 C37 121.44(18) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 119.93(17) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.36(17) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 118.28(16) . . ?
C40 C41 C42 118.91(15) . . ?
C36 C41 C42 122.81(14) . . ?
C41 C42 C43 110.71(15) . . ?
C41 C42 C44 111.77(15) . . ?
C43 C42 C44 110.47(14) . . ?
C41 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 C46 111.91(15) . . ?
C37 C45 C47 110.97(15) . . ?
C46 C45 C47 110.55(15) . . ?
C37 C45 H45 107.7 . . ?
C46 C45 H45 107.7 . . ?
C47 C45 H45 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 N3 106.52(13) . . ?
N4 C48 C49 128.72(14) . . ?
N3 C48 C49 124.42(13) . . ?
N4 C48 Si2 57.34(8) . . ?
N3 C48 Si2 49.39(7) . . ?
C49 C48 Si2 168.98(11) . . ?
C50 C49 C54 118.71(14) . . ?
C50 C49 C48 118.92(14) . . ?
C54 C49 C48 122.24(14) . . ?
C51 C50 C49 120.38(15) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 121.70(15) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 117.19(14) . . ?
C53 C52 C55 122.87(15) . . ?
C51 C52 C55 119.90(15) . . ?
C54 C53 C52 121.63(15) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C49 120.37(15) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C56 C55 C58 110.79(18) . . ?
C56 C55 C52 109.67(15) . . ?
C58 C55 C52 108.41(14) . . ?
C56 C55 C57 107.65(16) . . ?
C58 C55 C57 108.02(15) . . ?
C52 C55 C57 112.30(15) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 121.64(14) . . ?
C60 C59 N4 121.54(13) . . ?
C64 C59 N4 116.71(14) . . ?
C59 C60 C61 118.01(15) . . ?
C59 C60 C68 123.36(14) . . ?
C61 C60 C68 118.60(16) . . ?
C62 C61 C60 121.29(17) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 119.84(16) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C64 121.57(16) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C59 117.60(16) . . ?
C63 C64 C65 120.70(15) . . ?
C59 C64 C65 121.68(14) . . ?
C64 C65 C66 110.48(14) . . ?
C64 C65 C67 113.11(16) . . ?
C66 C65 C67 109.50(16) . . ?
C64 C65 H65 107.9 . . ?
C66 C65 H65 107.9 . . ?
C67 C65 H65 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C69 110.22(15) . . ?
C60 C68 C70 111.81(14) . . ?
C69 C68 C70 110.95(16) . . ?
C60 C68 H68 107.9 . . ?
C69 C68 H68 107.9 . . ?
C70 C68 H68 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.058


# start Validation Reply Form
_vrf_PLAT230_Cj1524              
;
PROBLEM: Hirshfeld Test Diff for    Si1      --O3       .        8.7 s.u.  
RESPONSE: This arises as there appears to be a very minor disordered Si2O4H2 core
component. This could not be satisfactorily modelled, and the small residual electron
density peaks (<0.5 e/ang3) that arise from the minor disorded unit were left
unrefined.
;
_vrf_PLAT420_Cj1524              
;
PROBLEM: D-H Bond Without Acceptor  O3       --H1       .     Please Check 
RESPONSE: This arises because the OH units are sterically protected from 
interacting with intra- or intermolecular acceptor sites.
;
_vrf_PLAT910_Cj1524              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1523
_database_code_depnum_ccdc_archive 'CCDC 2154624'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H94 N4 O7 Si2'
_chemical_formula_weight         1183.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   30.0835(4)
_cell_length_b                   11.32170(10)
_cell_length_c                   19.9786(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6804.64(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    22016
_cell_measurement_theta_min      4.1570
_cell_measurement_theta_max      74.8470

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.899
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46900
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.602
_diffrn_reflns_theta_max         68.992
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8409
_reflns_number_gt                8145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+16.6634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8409
_refine_ls_number_parameters     819
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2014
_refine_ls_wR_factor_gt          0.2004
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.35206(5) 0.40050(16) 0.52373(12) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.38411(14) 0.3459(4) 0.4636(2) 0.0324(10) Uani 1 1 d . . . . .
N1 N 0.31400(16) 0.4908(5) 0.4759(3) 0.0312(12) Uani 1 1 d . . . . .
C1 C 0.4355(2) 0.4589(6) 0.5619(4) 0.0365(16) Uani 1 1 d . . . . .
Si2 Si 0.42480(5) 0.25670(16) 0.48779(11) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.39190(14) 0.4687(4) 0.5680(3) 0.0371(11) Uani 1 1 d . . . . .
N2 N 0.3082(2) 0.4795(6) 0.5827(3) 0.0438(16) Uani 1 1 d . . . . .
C2 C 0.3495(2) 0.1635(7) 0.5404(5) 0.0457(19) Uani 1 1 d . . . . .
O3 O 0.45038(14) 0.3539(4) 0.5382(2) 0.0326(10) Uani 1 1 d . . . . .
N3 N 0.47473(17) 0.1472(5) 0.4995(3) 0.0319(12) Uani 1 1 d . . . . .
C3 C 0.2975(2) 0.4828(6) 0.4089(4) 0.0360(16) Uani 1 1 d . . . . .
O4 O 0.46119(17) 0.5334(5) 0.5784(4) 0.0572(17) Uani 1 1 d . . . . .
N4 N 0.44912(18) 0.2197(5) 0.4091(3) 0.0329(12) Uani 1 1 d . . . . .
C4 C 0.3191(2) 0.5456(6) 0.3570(4) 0.0355(16) Uani 1 1 d . . . . .
O5 O 0.33485(15) 0.2710(4) 0.5538(3) 0.0462(13) Uani 1 1 d . . . . .
C5 C 0.3024(2) 0.5326(7) 0.2913(4) 0.0436(18) Uani 1 1 d . . . . .
H5 H 0.316751 0.571791 0.255273 0.052 Uiso 1 1 calc R U . . .
O6 O 0.39320(14) 0.1547(4) 0.5274(3) 0.0404(12) Uani 1 1 d . . . . .
C6 C 0.2655(3) 0.4640(7) 0.2789(4) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.254393 0.457683 0.234586 0.062 Uiso 1 1 calc R U . . .
O7 O 0.32671(17) 0.0772(5) 0.5439(4) 0.069(2) Uani 1 1 d . . . . .
C7 C 0.2448(3) 0.4049(8) 0.3299(5) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.219170 0.358643 0.320427 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2605(2) 0.4115(6) 0.3952(4) 0.0398(17) Uani 1 1 d . . . . .
C9 C 0.2363(3) 0.3396(10) 0.4475(5) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.249086 0.362941 0.491757 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1870(3) 0.3670(14) 0.4507(7) 0.104(4) Uani 1 1 d . U . . .
H10A H 0.182738 0.452268 0.455911 0.155 Uiso 1 1 calc R U . . .
H10B H 0.173729 0.325681 0.488871 0.155 Uiso 1 1 calc R U . . .
H10C H 0.172633 0.340580 0.409232 0.155 Uiso 1 1 calc R U . . .
C11 C 0.2465(5) 0.2069(10) 0.4385(8) 0.102(4) Uani 1 1 d . U . . .
H11A H 0.224739 0.171809 0.407931 0.153 Uiso 1 1 calc R U . . .
H11B H 0.244888 0.167152 0.482018 0.153 Uiso 1 1 calc R U . . .
H11C H 0.276456 0.197359 0.419858 0.153 Uiso 1 1 calc R U . . .
C12 C 0.3592(2) 0.6245(6) 0.3694(4) 0.0351(15) Uani 1 1 d . . . . .
H12 H 0.364882 0.628356 0.418665 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3509(3) 0.7471(7) 0.3439(5) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.345095 0.744330 0.295692 0.079 Uiso 1 1 calc R U . . .
H13B H 0.377036 0.796415 0.352543 0.079 Uiso 1 1 calc R U . . .
H13C H 0.325041 0.780747 0.366957 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4007(2) 0.5729(8) 0.3347(5) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.405577 0.491866 0.350241 0.079 Uiso 1 1 calc R U . . .
H14B H 0.426681 0.621361 0.345615 0.079 Uiso 1 1 calc R U . . .
H14C H 0.396137 0.572739 0.286101 0.079 Uiso 1 1 calc R U . . .
C15 C 0.29074(19) 0.5285(6) 0.5294(4) 0.0339(15) Uani 1 1 d . . . . .
C16 C 0.2534(2) 0.6149(6) 0.5279(4) 0.0379(16) Uani 1 1 d . . . . .
C17 C 0.2198(3) 0.6138(9) 0.5742(5) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.219713 0.554234 0.607686 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1864(3) 0.6959(8) 0.5738(5) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.164006 0.693418 0.607227 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1852(2) 0.7830(7) 0.5247(5) 0.0466(18) Uani 1 1 d . . . . .
C20 C 0.2175(3) 0.7823(7) 0.4762(5) 0.0485(19) Uani 1 1 d . . . . .
H20 H 0.216603 0.839611 0.441537 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2518(2) 0.6986(7) 0.4769(4) 0.049(2) Uani 1 1 d . . . . .
H21 H 0.273775 0.699023 0.442769 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1482(3) 0.8766(7) 0.5305(5) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.1560(3) 0.9496(9) 0.5935(7) 0.074(3) Uani 1 1 d . . . . .
H23A H 0.129735 0.998428 0.602448 0.111 Uiso 1 1 calc R U . . .
H23B H 0.181943 1.000619 0.587125 0.111 Uiso 1 1 calc R U . . .
H23C H 0.161205 0.896665 0.631520 0.111 Uiso 1 1 calc R U . . .
C24 C 0.1033(2) 0.8199(9) 0.5339(6) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.098591 0.771428 0.493907 0.094 Uiso 1 1 calc R U . . .
H24B H 0.080390 0.881300 0.536198 0.094 Uiso 1 1 calc R U . . .
H24C H 0.101564 0.769975 0.573880 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1495(3) 0.9580(9) 0.4690(6) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.140061 0.913741 0.429317 0.109 Uiso 1 1 calc R U . . .
H25B H 0.179788 0.987378 0.462432 0.109 Uiso 1 1 calc R U . . .
H25C H 0.129305 1.024853 0.476108 0.109 Uiso 1 1 calc R U . . .
C26 C 0.2985(3) 0.4937(8) 0.6521(4) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.2716(3) 0.4053(10) 0.6817(5) 0.059(3) Uani 1 1 d . . . . .
C28 C 0.2652(4) 0.4164(10) 0.7500(5) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.247168 0.359684 0.772243 0.082 Uiso 1 1 calc R U . . .
C29 C 0.2836(4) 0.5054(11) 0.7869(6) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.278994 0.508657 0.833875 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3094(4) 0.5921(10) 0.7548(6) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.322398 0.653420 0.780598 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3161(3) 0.5896(9) 0.6859(5) 0.062(3) Uani 1 1 d . . . . .
C32 C 0.3404(3) 0.6898(8) 0.6512(5) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.345400 0.666664 0.603499 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3127(3) 0.8014(9) 0.6522(5) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.284479 0.787083 0.629205 0.093 Uiso 1 1 calc R U . . .
H33B H 0.328897 0.864866 0.629352 0.093 Uiso 1 1 calc R U . . .
H33C H 0.306939 0.824555 0.698644 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3861(3) 0.7166(10) 0.6831(5) 0.073(3) Uani 1 1 d . . . . .
H34A H 0.381701 0.753443 0.727021 0.109 Uiso 1 1 calc R U . . .
H34B H 0.402736 0.770610 0.654093 0.109 Uiso 1 1 calc R U . . .
H34C H 0.402797 0.642941 0.688473 0.109 Uiso 1 1 calc R U . . .
C35 C 0.2503(3) 0.3060(10) 0.6446(5) 0.063(3) Uani 1 1 d . . . . .
H35 H 0.258727 0.312740 0.596346 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2654(3) 0.1875(10) 0.6697(6) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.297961 0.183693 0.668390 0.099 Uiso 1 1 calc R U . . .
H36B H 0.253018 0.125281 0.641169 0.099 Uiso 1 1 calc R U . . .
H36C H 0.255168 0.176347 0.715791 0.099 Uiso 1 1 calc R U . . .
C37 C 0.1984(3) 0.3124(13) 0.6498(7) 0.091(4) Uani 1 1 d . . . . .
H37A H 0.185053 0.264435 0.614227 0.136 Uiso 1 1 calc R U . . .
H37B H 0.188678 0.394638 0.644926 0.136 Uiso 1 1 calc R U . . .
H37C H 0.188850 0.282224 0.693487 0.136 Uiso 1 1 calc R U . . .
C38 C 0.4905(2) 0.0644(5) 0.5466(4) 0.0324(15) Uani 1 1 d . . . . .
C39 C 0.4768(2) -0.0560(5) 0.5431(4) 0.0333(15) Uani 1 1 d . . . . .
C40 C 0.4908(3) -0.1314(7) 0.5932(5) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.482148 -0.212066 0.591435 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5170(3) -0.0935(7) 0.6457(5) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.525469 -0.146674 0.680263 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5309(3) 0.0242(7) 0.6473(4) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.549329 0.050799 0.682826 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5180(2) 0.1026(6) 0.5979(4) 0.0371(16) Uani 1 1 d . . . . .
C44 C 0.5351(2) 0.2305(7) 0.6012(5) 0.0451(19) Uani 1 1 d . . . . .
H44 H 0.523449 0.273647 0.561250 0.054 Uiso 1 1 calc R U . . .
C45 C 0.5859(3) 0.2283(12) 0.5964(8) 0.100(5) Uani 1 1 d . . . . .
H45A H 0.597576 0.308301 0.603142 0.150 Uiso 1 1 calc R U . . .
H45B H 0.594778 0.199599 0.552113 0.150 Uiso 1 1 calc R U . . .
H45C H 0.597935 0.175726 0.630921 0.150 Uiso 1 1 calc R U . . .
C46 C 0.5192(4) 0.2939(10) 0.6626(6) 0.082(3) Uani 1 1 d . . . . .
H46A H 0.486606 0.291930 0.664070 0.123 Uiso 1 1 calc R U . . .
H46B H 0.529302 0.376108 0.661315 0.123 Uiso 1 1 calc R U . . .
H46C H 0.531146 0.255028 0.702554 0.123 Uiso 1 1 calc R U . . .
C47 C 0.4478(2) -0.1053(6) 0.4879(5) 0.0465(18) Uani 1 1 d . . . . .
H47 H 0.439612 -0.038882 0.457256 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4046(3) -0.1595(8) 0.5156(5) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.411799 -0.227055 0.544315 0.088 Uiso 1 1 calc R U . . .
H48B H 0.385839 -0.185953 0.478391 0.088 Uiso 1 1 calc R U . . .
H48C H 0.388533 -0.100013 0.541859 0.088 Uiso 1 1 calc R U . . .
C49 C 0.4735(3) -0.1967(7) 0.4475(5) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.501687 -0.162474 0.432459 0.084 Uiso 1 1 calc R U . . .
H49B H 0.455847 -0.220421 0.408509 0.084 Uiso 1 1 calc R U . . .
H49C H 0.479414 -0.265913 0.475535 0.084 Uiso 1 1 calc R U . . .
C50 C 0.4809(2) 0.1468(6) 0.4344(4) 0.0328(15) Uani 1 1 d . . . . .
C51 C 0.5136(2) 0.0780(6) 0.3972(4) 0.0381(16) Uani 1 1 d . . . . .
C52 C 0.5540(2) 0.0458(6) 0.4246(4) 0.0409(18) Uani 1 1 d . . . . .
H52 H 0.561008 0.071265 0.468620 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5843(2) -0.0220(7) 0.3901(4) 0.0433(18) Uani 1 1 d . . . . .
H53 H 0.611689 -0.042447 0.410886 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5755(2) -0.0613(7) 0.3249(4) 0.0444(18) Uani 1 1 d . . . . .
C55 C 0.5358(3) -0.0278(8) 0.2964(4) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.529102 -0.052498 0.252085 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5054(3) 0.0415(7) 0.3310(4) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.478522 0.064550 0.309618 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6077(3) -0.1421(9) 0.2869(5) 0.058(2) Uani 1 1 d . . . . .
C58 C 0.6526(3) -0.1527(12) 0.3196(7) 0.089(4) Uani 1 1 d . . . . .
H58A H 0.668968 -0.218449 0.299443 0.133 Uiso 1 1 calc R U . . .
H58B H 0.648697 -0.167364 0.367609 0.133 Uiso 1 1 calc R U . . .
H58C H 0.669204 -0.079185 0.313150 0.133 Uiso 1 1 calc R U . . .
C59 C 0.5866(4) -0.2702(11) 0.2901(9) 0.108(5) Uani 1 1 d . . . . .
H59A H 0.559658 -0.272501 0.262585 0.162 Uiso 1 1 calc R U . . .
H59B H 0.579017 -0.289189 0.336593 0.162 Uiso 1 1 calc R U . . .
H59C H 0.608060 -0.328069 0.273202 0.162 Uiso 1 1 calc R U . . .
C60 C 0.6080(4) -0.1173(12) 0.2146(6) 0.088(4) Uani 1 1 d . . . . .
H60A H 0.622814 -0.041604 0.206395 0.132 Uiso 1 1 calc R U . . .
H60B H 0.577352 -0.113530 0.198100 0.132 Uiso 1 1 calc R U . . .
H60C H 0.624005 -0.180324 0.191118 0.132 Uiso 1 1 calc R U . . .
C61 C 0.4505(2) 0.2734(6) 0.3430(4) 0.0331(15) Uani 1 1 d . . . . .
C62 C 0.4149(2) 0.2490(7) 0.2992(4) 0.0410(17) Uani 1 1 d D . . . .
C63 C 0.4178(3) 0.3004(7) 0.2367(4) 0.0459(19) Uani 1 1 d . . . . .
H63 H 0.394838 0.285449 0.205160 0.055 Uiso 1 1 calc R U . . .
C64 C 0.4526(3) 0.3726(7) 0.2183(4) 0.0476(19) Uani 1 1 d . . . . .
H64 H 0.453257 0.406434 0.174836 0.057 Uiso 1 1 calc R U . . .
C65 C 0.4866(3) 0.3960(7) 0.2629(4) 0.048(2) Uani 1 1 d . . . . .
H65 H 0.510787 0.444641 0.249445 0.058 Uiso 1 1 calc R U . . .
C66 C 0.4859(2) 0.3490(6) 0.3270(4) 0.0374(16) Uani 1 1 d . . . . .
C67 C 0.5223(2) 0.3826(7) 0.3764(4) 0.0418(17) Uani 1 1 d . . . . .
H67 H 0.518854 0.331389 0.416814 0.050 Uiso 1 1 calc R U . . .
C68 C 0.5154(3) 0.5113(7) 0.3985(5) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.516242 0.563069 0.359201 0.081 Uiso 1 1 calc R U . . .
H68B H 0.539074 0.533998 0.429649 0.081 Uiso 1 1 calc R U . . .
H68C H 0.486516 0.518880 0.420729 0.081 Uiso 1 1 calc R U . . .
C69 C 0.5689(3) 0.3621(9) 0.3484(6) 0.063(3) Uani 1 1 d . . . . .
H69A H 0.569927 0.285416 0.325736 0.094 Uiso 1 1 calc R U . . .
H69B H 0.590485 0.363024 0.385099 0.094 Uiso 1 1 calc R U . . .
H69C H 0.576127 0.424830 0.316381 0.094 Uiso 1 1 calc R U . . .
C70 C 0.3786(5) 0.1598(14) 0.3162(12) 0.039(6) Uani 0.62(3) 1 d D . P A 1
H70 H 0.382421 0.136595 0.364156 0.047 Uiso 0.62(3) 1 calc R U P A 1
C71 C 0.3333(6) 0.2181(19) 0.309(2) 0.087(10) Uani 0.62(3) 1 d D . P A 1
H71A H 0.329829 0.248403 0.263395 0.131 Uiso 0.62(3) 1 calc R U P A 1
H71B H 0.330810 0.283453 0.340982 0.131 Uiso 0.62(3) 1 calc R U P A 1
H71C H 0.309925 0.159845 0.318163 0.131 Uiso 0.62(3) 1 calc R U P A 1
C72 C 0.3786(6) 0.0477(11) 0.2745(13) 0.063(7) Uani 0.62(3) 1 d D . P A 1
H72A H 0.358899 -0.010758 0.295247 0.095 Uiso 0.62(3) 1 calc R U P A 1
H72B H 0.408857 0.015790 0.272204 0.095 Uiso 0.62(3) 1 calc R U P A 1
H72C H 0.368051 0.065572 0.229251 0.095 Uiso 0.62(3) 1 calc R U P A 1
C70A C 0.3730(11) 0.183(3) 0.3180(19) 0.050(11) Uani 0.38(3) 1 d D . P A 2
H70A H 0.364202 0.210302 0.363658 0.060 Uiso 0.38(3) 1 calc R U P A 2
C71A C 0.3333(11) 0.203(4) 0.2723(18) 0.068(10) Uani 0.38(3) 1 d D U P A 2
H71D H 0.342317 0.190561 0.225636 0.102 Uiso 0.38(3) 1 calc R U P A 2
H71E H 0.322409 0.283744 0.277879 0.102 Uiso 0.38(3) 1 calc R U P A 2
H71F H 0.309669 0.146911 0.283841 0.102 Uiso 0.38(3) 1 calc R U P A 2
C72A C 0.3866(9) 0.054(2) 0.324(2) 0.069(10) Uani 0.38(3) 1 d D . P A 2
H72D H 0.393701 0.022842 0.279836 0.103 Uiso 0.38(3) 1 calc R U P A 2
H72E H 0.362135 0.008996 0.343833 0.103 Uiso 0.38(3) 1 calc R U P A 2
H72F H 0.412853 0.048331 0.353158 0.103 Uiso 0.38(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.660(5) . ?
Si1 O5 1.666(5) . ?
Si1 O2 1.678(5) . ?
Si1 N1 1.808(5) . ?
Si1 N2 1.983(6) . ?
Si1 C15 2.348(6) . ?
Si1 Si2 2.820(2) . ?
O1 Si2 1.659(5) . ?
N1 C15 1.347(9) . ?
N1 C3 1.431(9) . ?
C1 O4 1.190(9) . ?
C1 O2 1.323(8) . ?
C1 O3 1.355(8) . ?
Si2 O3 1.679(5) . ?
Si2 O6 1.692(5) . ?
Si2 N4 1.783(6) . ?
Si2 N3 1.961(5) . ?
Si2 C50 2.353(7) . ?
N2 C15 1.311(9) . ?
N2 C26 1.425(10) . ?
C2 O7 1.195(9) . ?
C2 O5 1.322(9) . ?
C2 O6 1.344(8) . ?
N3 C50 1.312(9) . ?
N3 C38 1.411(9) . ?
C3 C8 1.402(10) . ?
C3 C4 1.416(10) . ?
N4 C50 1.361(8) . ?
N4 C61 1.455(9) . ?
C4 C5 1.412(11) . ?
C4 C12 1.521(10) . ?
C5 C6 1.376(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.511(12) . ?
C9 C10 1.518(14) . ?
C9 C11 1.544(16) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.500(10) . ?
C12 C14 1.542(10) . ?
C12 H12 1.0000 . ?
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 C16 1.489(8) . ?
C16 C17 1.371(11) . ?
C16 C21 1.392(11) . ?
C17 C18 1.368(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(12) . ?
C19 C22 1.539(10) . ?
C20 C21 1.400(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.498(12) . ?
C22 C23 1.525(15) . ?
C22 C25 1.535(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.385(14) . ?
C26 C27 1.416(13) . ?
C27 C28 1.386(13) . ?
C27 C35 1.491(15) . ?
C28 C29 1.364(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.517(14) . ?
C32 C33 1.514(12) . ?
C32 C34 1.544(13) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.502(13) . ?
C35 C37 1.568(11) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.387(10) . ?
C38 C39 1.425(8) . ?
C39 C40 1.381(11) . ?
C39 C47 1.514(11) . ?
C40 C41 1.381(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.538(10) . ?
C44 C46 1.499(13) . ?
C44 C45 1.532(12) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.523(11) . ?
C47 C48 1.542(11) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.458(9) . ?
C51 C52 1.380(10) . ?
C51 C56 1.408(11) . ?
C52 C53 1.378(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(11) . ?
C54 C57 1.535(11) . ?
C55 C56 1.390(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.471(14) . ?
C57 C58 1.503(13) . ?
C57 C59 1.585(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.403(10) . ?
C61 C62 1.409(10) . ?
C62 C63 1.380(11) . ?
C62 C70A 1.51(4) . ?
C62 C70 1.525(7) . ?
C63 C64 1.380(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.523(10) . ?
C67 C69 1.526(10) . ?
C67 C68 1.537(10) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.518(9) . ?
C70 C71 1.523(9) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70A C72A 1.516(10) . ?
C70A C71A 1.520(10) . ?
C70A H70A 1.0000 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 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
O1 Si1 O5 96.5(3) . . ?
O1 Si1 O2 97.9(2) . . ?
O5 Si1 O2 115.9(3) . . ?
O1 Si1 N1 101.3(3) . . ?
O5 Si1 N1 119.4(3) . . ?
O2 Si1 N1 118.1(3) . . ?
O1 Si1 N2 170.1(3) . . ?
O5 Si1 N2 88.6(3) . . ?
O2 Si1 N2 87.4(3) . . ?
N1 Si1 N2 68.8(3) . . ?
O1 Si1 C15 136.2(3) . . ?
O5 Si1 C15 106.3(2) . . ?
O2 Si1 C15 104.6(2) . . ?
N1 Si1 C15 34.8(3) . . ?
N2 Si1 C15 33.9(3) . . ?
O1 Si1 Si2 31.80(17) . . ?
O5 Si1 Si2 79.92(18) . . ?
O2 Si1 Si2 81.12(16) . . ?
N1 Si1 Si2 133.1(2) . . ?
N2 Si1 Si2 158.1(2) . . ?
C15 Si1 Si2 167.9(2) . . ?
Si2 O1 Si1 116.4(3) . . ?
C15 N1 C3 125.7(5) . . ?
C15 N1 Si1 95.1(4) . . ?
C3 N1 Si1 132.7(5) . . ?
O4 C1 O2 123.9(6) . . ?
O4 C1 O3 120.3(6) . . ?
O2 C1 O3 115.6(6) . . ?
O1 Si2 O3 96.6(2) . . ?
O1 Si2 O6 97.9(2) . . ?
O3 Si2 O6 115.1(3) . . ?
O1 Si2 N4 100.9(3) . . ?
O3 Si2 N4 119.7(3) . . ?
O6 Si2 N4 118.8(3) . . ?
O1 Si2 N3 169.9(3) . . ?
O3 Si2 N3 89.5(2) . . ?
O6 Si2 N3 86.8(2) . . ?
N4 Si2 N3 69.0(2) . . ?
O1 Si2 C50 136.0(3) . . ?
O3 Si2 C50 106.8(2) . . ?
O6 Si2 C50 104.7(2) . . ?
N4 Si2 C50 35.1(2) . . ?
N3 Si2 C50 33.9(2) . . ?
O1 Si2 Si1 31.83(18) . . ?
O3 Si2 Si1 79.90(16) . . ?
O6 Si2 Si1 80.75(16) . . ?
N4 Si2 Si1 132.7(2) . . ?
N3 Si2 Si1 158.2(2) . . ?
C50 Si2 Si1 167.8(2) . . ?
C1 O2 Si1 128.4(5) . . ?
C15 N2 C26 131.3(6) . . ?
C15 N2 Si1 88.5(5) . . ?
C26 N2 Si1 140.0(5) . . ?
O7 C2 O5 123.3(6) . . ?
O7 C2 O6 120.8(7) . . ?
O5 C2 O6 115.7(6) . . ?
C1 O3 Si2 129.3(4) . . ?
C50 N3 C38 127.6(6) . . ?
C50 N3 Si2 89.6(4) . . ?
C38 N3 Si2 139.2(5) . . ?
C8 C3 C4 120.7(7) . . ?
C8 C3 N1 119.6(6) . . ?
C4 C3 N1 119.7(6) . . ?
C50 N4 C61 124.8(6) . . ?
C50 N4 Si2 96.0(4) . . ?
C61 N4 Si2 135.5(4) . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C12 119.7(7) . . ?
C3 C4 C12 122.6(7) . . ?
C2 O5 Si1 129.3(5) . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C2 O6 Si2 126.1(5) . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.0(8) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 119.0(7) . . ?
C7 C8 C9 117.1(7) . . ?
C3 C8 C9 123.9(7) . . ?
C8 C9 C10 113.0(9) . . ?
C8 C9 C11 110.4(10) . . ?
C10 C9 C11 113.4(10) . . ?
C8 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 110.8(6) . . ?
C13 C12 C14 109.5(7) . . ?
C4 C12 C14 110.2(6) . . ?
C13 C12 H12 108.8 . . ?
C4 C12 H12 108.8 . . ?
C14 C12 H12 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N1 107.6(5) . . ?
N2 C15 C16 126.7(7) . . ?
N1 C15 C16 125.6(7) . . ?
N2 C15 Si1 57.6(3) . . ?
N1 C15 Si1 50.1(3) . . ?
C16 C15 Si1 175.0(6) . . ?
C17 C16 C21 118.3(6) . . ?
C17 C16 C15 122.4(7) . . ?
C21 C16 C15 119.3(7) . . ?
C18 C17 C16 122.1(8) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 118.2(7) . . ?
C20 C19 C22 124.7(8) . . ?
C18 C19 C22 117.1(8) . . ?
C19 C20 C21 121.3(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 119.6(7) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C24 C22 C23 109.4(8) . . ?
C24 C22 C25 108.4(8) . . ?
C23 C22 C25 109.4(8) . . ?
C24 C22 C19 111.1(7) . . ?
C23 C22 C19 109.0(8) . . ?
C25 C22 C19 109.6(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 124.7(8) . . ?
C31 C26 N2 118.9(8) . . ?
C27 C26 N2 116.4(9) . . ?
C28 C27 C26 115.3(11) . . ?
C28 C27 C35 119.9(10) . . ?
C26 C27 C35 124.8(8) . . ?
C29 C28 C27 122.8(11) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 119.6(10) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 121.2(12) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C26 C31 C30 116.3(10) . . ?
C26 C31 C32 123.2(8) . . ?
C30 C31 C32 120.5(11) . . ?
C33 C32 C31 110.6(8) . . ?
C33 C32 C34 108.6(8) . . ?
C31 C32 C34 112.8(8) . . ?
C33 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C36 112.2(8) . . ?
C27 C35 C37 111.1(9) . . ?
C36 C35 C37 108.7(8) . . ?
C27 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 N3 119.1(6) . . ?
C43 C38 C39 120.4(7) . . ?
N3 C38 C39 120.5(6) . . ?
C40 C39 C38 117.9(7) . . ?
C40 C39 C47 118.4(6) . . ?
C38 C39 C47 123.6(6) . . ?
C41 C40 C39 122.2(7) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 118.9(8) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 120.9(8) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 119.6(7) . . ?
C42 C43 C44 118.7(7) . . ?
C38 C43 C44 121.7(7) . . ?
C46 C44 C45 112.2(9) . . ?
C46 C44 C43 112.3(8) . . ?
C45 C44 C43 108.4(7) . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 C49 110.1(6) . . ?
C39 C47 C48 111.8(8) . . ?
C49 C47 C48 110.4(7) . . ?
C39 C47 H47 108.1 . . ?
C49 C47 H47 108.1 . . ?
C48 C47 H47 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 N4 105.4(6) . . ?
N3 C50 C51 127.1(7) . . ?
N4 C50 C51 127.5(7) . . ?
N3 C50 Si2 56.5(4) . . ?
N4 C50 Si2 48.9(3) . . ?
C51 C50 Si2 175.9(6) . . ?
C52 C51 C56 116.7(6) . . ?
C52 C51 C50 122.1(7) . . ?
C56 C51 C50 121.1(7) . . ?
C53 C52 C51 122.2(7) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C54 121.0(7) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 117.5(7) . . ?
C55 C54 C57 120.5(8) . . ?
C53 C54 C57 122.0(7) . . ?
C54 C55 C56 121.4(8) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 121.1(7) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C60 C57 C58 116.0(9) . . ?
C60 C57 C54 112.1(8) . . ?
C58 C57 C54 113.5(8) . . ?
C60 C57 C59 102.5(11) . . ?
C58 C57 C59 105.6(10) . . ?
C54 C57 C59 105.8(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 123.6(7) . . ?
C66 C61 N4 118.9(6) . . ?
C62 C61 N4 117.4(6) . . ?
C63 C62 C61 115.6(7) . . ?
C63 C62 C70A 118.9(14) . . ?
C61 C62 C70A 125.2(15) . . ?
C63 C62 C70 121.6(11) . . ?
C61 C62 C70 122.4(10) . . ?
C64 C63 C62 122.5(7) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 120.3(8) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 120.6(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 117.2(7) . . ?
C65 C66 C67 119.3(7) . . ?
C61 C66 C67 123.5(7) . . ?
C66 C67 C69 112.7(7) . . ?
C66 C67 C68 109.0(6) . . ?
C69 C67 C68 111.9(7) . . ?
C66 C67 H67 107.7 . . ?
C69 C67 H67 107.7 . . ?
C68 C67 H67 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C71 108.1(14) . . ?
C72 C70 C62 115.6(13) . . ?
C71 C70 C62 109.5(13) . . ?
C72 C70 H70 107.8 . . ?
C71 C70 H70 107.8 . . ?
C62 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C70A C72A 106(2) . . ?
C62 C70A C71A 116(3) . . ?
C72A C70A C71A 114(3) . . ?
C62 C70A H70A 107.1 . . ?
C72A C70A H70A 107.1 . . ?
C71A C70A H70A 107.1 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.073


# start Validation Reply Form
_vrf_PLAT340_Cj1523              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01212 Ang.
RESPONSE: This arises due to disorder of one isopropyl group over
two sites. This disorder has been modelled.
;
_vrf_PLAT910_Cj1523              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1517
_database_code_depnum_ccdc_archive 'CCDC 2154625'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76.50 H108 N4 Si2'
_chemical_formula_weight         1139.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.7199(2)
_cell_length_b                   18.54620(10)
_cell_length_c                   19.8655(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.5510(10)
_cell_angle_gamma                90
_cell_volume                     7442.82(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    31672
_cell_measurement_theta_min      4.4750
_cell_measurement_theta_max      76.4470

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_F_000             2492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76386
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.325
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13804
_reflns_number_gt                12125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1277P)²+4.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13804
_refine_ls_number_parameters     790
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.21255(3) 0.46061(3) 0.46524(3) 0.03106(16) Uani 1 1 d . . . . .
N1 N 0.15793(8) 0.36582(10) 0.37201(10) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.20481(11) 0.40148(13) 0.53815(12) 0.0351(5) Uani 1 1 d . . . . .
H1A H 0.165990 0.414281 0.550524 0.042 Uiso 1 1 calc R U . . .
H1B H 0.203110 0.349685 0.525550 0.042 Uiso 1 1 calc R U . . .
Si2 Si 0.29674(3) 0.51155(3) 0.56746(3) 0.03045(16) Uani 1 1 d . . . . .
N2 N 0.14374(9) 0.48337(9) 0.38531(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.27186(11) 0.42272(12) 0.59962(13) 0.0346(5) Uani 1 1 d . . . . .
H2A H 0.305878 0.385181 0.605653 0.041 Uiso 1 1 calc R U . . .
H2B H 0.265826 0.429363 0.646269 0.041 Uiso 1 1 calc R U . . .
N3 N 0.31670(8) 0.58569(9) 0.62948(9) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.34606(11) 0.49119(12) 0.51020(13) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.354649 0.534826 0.486301 0.040 Uiso 1 1 calc R U . . .
H3B H 0.388378 0.466797 0.537835 0.040 Uiso 1 1 calc R U . . .
N4 N 0.40110(8) 0.51029(9) 0.68017(9) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.29521(11) 0.43925(12) 0.45539(13) 0.0335(5) Uani 1 1 d . . . . .
H4A H 0.307790 0.388243 0.467692 0.040 Uiso 1 1 calc R U . . .
H4B H 0.292608 0.448595 0.405351 0.040 Uiso 1 1 calc R U . . .
C5 C 0.14043(11) 0.29485(12) 0.34425(13) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.09142(11) 0.25653(13) 0.35980(13) 0.0357(5) Uani 1 1 d . . . . .
C7 C 0.07510(13) 0.18714(14) 0.33102(16) 0.0450(6) Uani 1 1 d . . . . .
H7 H 0.041294 0.161016 0.340036 0.054 Uiso 1 1 calc R U . . .
C8 C 0.10705(16) 0.15585(14) 0.28984(19) 0.0561(7) Uani 1 1 d . . . . .
H8 H 0.094357 0.109267 0.269602 0.067 Uiso 1 1 calc R U . . .
C9 C 0.15767(15) 0.19263(15) 0.27817(19) 0.0547(7) Uani 1 1 d . . . . .
H9 H 0.180476 0.170320 0.251068 0.066 Uiso 1 1 calc R U . . .
C10 C 0.17571(13) 0.26182(13) 0.30552(15) 0.0424(6) Uani 1 1 d . . . . .
C11 C 0.23403(13) 0.29997(15) 0.29615(16) 0.0468(6) Uani 1 1 d . . . . .
H11 H 0.230215 0.352536 0.305128 0.056 Uiso 1 1 calc R U . . .
C12 C 0.29818(14) 0.27236(17) 0.35395(18) 0.0537(7) Uani 1 1 d . . . . .
H12A H 0.305570 0.222159 0.343493 0.081 Uiso 1 1 calc R U . . .
H12B H 0.294589 0.275198 0.401638 0.081 Uiso 1 1 calc R U . . .
H12C H 0.335411 0.302069 0.353713 0.081 Uiso 1 1 calc R U . . .
C13 C 0.23602(15) 0.2920(2) 0.22092(18) 0.0596(8) Uani 1 1 d . . . . .
H13A H 0.243295 0.241331 0.212123 0.089 Uiso 1 1 calc R U . . .
H13B H 0.272167 0.321383 0.217221 0.089 Uiso 1 1 calc R U . . .
H13C H 0.193870 0.308296 0.184853 0.089 Uiso 1 1 calc R U . . .
C14 C 0.05661(12) 0.28763(14) 0.40700(14) 0.0395(5) Uani 1 1 d . . . . .
H14 H 0.075650 0.336562 0.423170 0.047 Uiso 1 1 calc R U . . .
C15 C -0.01780(13) 0.29709(18) 0.36370(18) 0.0541(7) Uani 1 1 d . . . . .
H15A H -0.024141 0.327990 0.321665 0.081 Uiso 1 1 calc R U . . .
H15B H -0.038786 0.319448 0.394550 0.081 Uiso 1 1 calc R U . . .
H15C H -0.037938 0.249848 0.347280 0.081 Uiso 1 1 calc R U . . .
C16 C 0.06864(17) 0.24233(18) 0.47433(17) 0.0600(8) Uani 1 1 d . . . . .
H16A H 0.052282 0.193257 0.460127 0.090 Uiso 1 1 calc R U . . .
H16B H 0.045205 0.263724 0.503218 0.090 Uiso 1 1 calc R U . . .
H16C H 0.116187 0.240766 0.503091 0.090 Uiso 1 1 calc R U . . .
C17 C 0.12298(10) 0.42208(11) 0.34306(12) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.06658(10) 0.42501(11) 0.27256(12) 0.0294(4) Uani 1 1 d . . . . .
C19 C 0.07265(12) 0.39261(14) 0.21195(13) 0.0396(5) Uani 1 1 d . . . . .
H19 H 0.112437 0.368120 0.216656 0.048 Uiso 1 1 calc R U . . .
C20 C 0.02157(12) 0.39557(14) 0.14500(13) 0.0412(6) Uani 1 1 d . . . . .
H20 H 0.027186 0.373222 0.104608 0.049 Uiso 1 1 calc R U . . .
C21 C -0.03789(11) 0.43056(12) 0.13542(12) 0.0313(5) Uani 1 1 d . . . . .
C22 C -0.04346(11) 0.46159(14) 0.19675(13) 0.0385(5) Uani 1 1 d . . . . .
H22 H -0.083495 0.485329 0.192426 0.046 Uiso 1 1 calc R U . . .
C23 C 0.00729(11) 0.45901(13) 0.26370(13) 0.0370(5) Uani 1 1 d . . . . .
H23 H 0.001458 0.480847 0.304213 0.044 Uiso 1 1 calc R U . . .
C24 C -0.09358(11) 0.43736(13) 0.06154(12) 0.0362(5) Uani 1 1 d . . . . .
C25 C -0.08213(13) 0.38974(17) 0.00441(14) 0.0485(6) Uani 1 1 d . . . . .
H25A H -0.041750 0.405259 -0.002560 0.073 Uiso 1 1 calc R U . . .
H25B H -0.119952 0.394022 -0.041411 0.073 Uiso 1 1 calc R U . . .
H25C H -0.077346 0.339423 0.020581 0.073 Uiso 1 1 calc R U . . .
C26 C -0.15979(13) 0.41550(18) 0.06688(15) 0.0526(7) Uani 1 1 d . . . . .
H26A H -0.194950 0.418398 0.018872 0.079 Uiso 1 1 calc R U . . .
H26B H -0.170023 0.448176 0.100117 0.079 Uiso 1 1 calc R U . . .
H26C H -0.156683 0.365983 0.085042 0.079 Uiso 1 1 calc R U . . .
C27 C -0.09723(18) 0.51638(17) 0.03693(18) 0.0647(9) Uani 1 1 d . . . . .
H27A H -0.054809 0.530470 0.033975 0.097 Uiso 1 1 calc R U . . .
H27B H -0.106733 0.547372 0.071881 0.097 Uiso 1 1 calc R U . . .
H27C H -0.132479 0.521656 -0.010763 0.097 Uiso 1 1 calc R U . . .
C28 C 0.12404(10) 0.55515(11) 0.35798(11) 0.0284(4) Uani 1 1 d . . . . .
C29 C 0.14774(11) 0.58506(12) 0.30717(12) 0.0334(5) Uani 1 1 d . . . . .
C30 C 0.12966(12) 0.65595(13) 0.28440(13) 0.0387(5) Uani 1 1 d . . . . .
H30 H 0.145140 0.677158 0.250033 0.046 Uiso 1 1 calc R U . . .
C31 C 0.08977(12) 0.69568(13) 0.31087(14) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.078523 0.743962 0.295196 0.051 Uiso 1 1 calc R U . . .
C32 C 0.06630(12) 0.66537(13) 0.35994(14) 0.0387(5) Uani 1 1 d . . . . .
H32 H 0.038541 0.693003 0.377508 0.046 Uiso 1 1 calc R U . . .
C33 C 0.08253(10) 0.59452(12) 0.38454(12) 0.0316(5) Uani 1 1 d . . . . .
C34 C 0.05587(11) 0.56339(13) 0.43935(13) 0.0335(5) Uani 1 1 d . . . . .
H34 H 0.062959 0.510041 0.441193 0.040 Uiso 1 1 calc R U . . .
C35 C -0.01853(12) 0.57720(15) 0.41913(15) 0.0438(6) Uani 1 1 d . . . . .
H35A H -0.026423 0.629152 0.420098 0.066 Uiso 1 1 calc R U . . .
H35B H -0.033742 0.552808 0.453960 0.066 Uiso 1 1 calc R U . . .
H35C H -0.042888 0.558453 0.370441 0.066 Uiso 1 1 calc R U . . .
C36 C 0.09454(13) 0.59369(15) 0.51417(13) 0.0433(6) Uani 1 1 d . . . . .
H36A H 0.141443 0.581243 0.528152 0.065 Uiso 1 1 calc R U . . .
H36B H 0.077408 0.573105 0.549249 0.065 Uiso 1 1 calc R U . . .
H36C H 0.089685 0.646257 0.513317 0.065 Uiso 1 1 calc R U . . .
C37 C 0.19322(13) 0.54457(13) 0.27776(13) 0.0390(5) Uani 1 1 d . . . . .
H37 H 0.196560 0.493697 0.295445 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1658(2) 0.54263(17) 0.19449(15) 0.0634(9) Uani 1 1 d . . . . .
H38A H 0.119566 0.526550 0.176833 0.095 Uiso 1 1 calc R U . . .
H38B H 0.192069 0.509104 0.177875 0.095 Uiso 1 1 calc R U . . .
H38C H 0.168194 0.590991 0.175750 0.095 Uiso 1 1 calc R U . . .
C39 C 0.26277(15) 0.57681(16) 0.30624(18) 0.0534(7) Uani 1 1 d . . . . .
H39A H 0.260899 0.626871 0.289812 0.080 Uiso 1 1 calc R U . . .
H39B H 0.291528 0.548760 0.287916 0.080 Uiso 1 1 calc R U . . .
H39C H 0.280509 0.575493 0.359261 0.080 Uiso 1 1 calc R U . . .
C40 C 0.27152(9) 0.64170(11) 0.63167(10) 0.0241(4) Uani 1 1 d . . . . .
C41 C 0.23760(10) 0.63634(12) 0.67989(11) 0.0284(4) Uani 1 1 d . . . . .
C42 C 0.19253(11) 0.69044(13) 0.67823(12) 0.0330(5) Uani 1 1 d . . . . .
H42 H 0.169564 0.688078 0.710679 0.040 Uiso 1 1 calc R U . . .
C43 C 0.18062(11) 0.74732(12) 0.63045(13) 0.0349(5) Uani 1 1 d . . . . .
H43 H 0.148895 0.783023 0.629311 0.042 Uiso 1 1 calc R U . . .
C44 C 0.21492(11) 0.75232(12) 0.58419(12) 0.0319(5) Uani 1 1 d . . . . .
H44 H 0.206808 0.792002 0.551846 0.038 Uiso 1 1 calc R U . . .
C45 C 0.26124(10) 0.70018(11) 0.58409(11) 0.0255(4) Uani 1 1 d . . . . .
C46 C 0.29774(10) 0.70886(11) 0.53212(11) 0.0277(4) Uani 1 1 d . . . . .
H46 H 0.333970 0.672179 0.544760 0.033 Uiso 1 1 calc R U . . .
C47 C 0.25071(12) 0.69532(15) 0.45459(13) 0.0400(5) Uani 1 1 d . . . . .
H47A H 0.230744 0.647430 0.451253 0.060 Uiso 1 1 calc R U . . .
H47B H 0.275343 0.697807 0.422041 0.060 Uiso 1 1 calc R U . . .
H47C H 0.215815 0.732027 0.440612 0.060 Uiso 1 1 calc R U . . .
C48 C 0.32873(12) 0.78389(13) 0.53725(13) 0.0382(5) Uani 1 1 d . . . . .
H48A H 0.354576 0.785958 0.505926 0.057 Uiso 1 1 calc R U . . .
H48B H 0.357796 0.793351 0.587415 0.057 Uiso 1 1 calc R U . . .
H48C H 0.293627 0.820327 0.521678 0.057 Uiso 1 1 calc R U . . .
C49 C 0.24703(11) 0.57390(14) 0.73211(13) 0.0378(5) Uani 1 1 d . . . . .
H49 H 0.285001 0.544161 0.730872 0.045 Uiso 1 1 calc R U . . .
C50 C 0.18463(13) 0.52534(16) 0.70843(18) 0.0532(7) Uani 1 1 d . . . . .
H50A H 0.146579 0.553561 0.708728 0.080 Uiso 1 1 calc R U . . .
H50B H 0.192024 0.484761 0.742088 0.080 Uiso 1 1 calc R U . . .
H50C H 0.175809 0.506999 0.659505 0.080 Uiso 1 1 calc R U . . .
C51 C 0.26374(15) 0.6004(2) 0.80968(14) 0.0578(8) Uani 1 1 d . . . . .
H51A H 0.302376 0.632248 0.823257 0.087 Uiso 1 1 calc R U . . .
H51B H 0.273645 0.558948 0.842589 0.087 Uiso 1 1 calc R U . . .
H51C H 0.225898 0.626881 0.812938 0.087 Uiso 1 1 calc R U . . .
C52 C 0.37613(9) 0.57227(11) 0.68595(11) 0.0250(4) Uani 1 1 d . . . . .
C53 C 0.40455(9) 0.62558(11) 0.74480(11) 0.0256(4) Uani 1 1 d . . . . .
C54 C 0.40632(11) 0.69908(12) 0.73067(12) 0.0334(5) Uani 1 1 d . . . . .
H54 H 0.389633 0.715867 0.682101 0.040 Uiso 1 1 calc R U . . .
C55 C 0.43223(11) 0.74778(12) 0.78696(12) 0.0346(5) Uani 1 1 d . . . . .
H55 H 0.433616 0.797488 0.776054 0.041 Uiso 1 1 calc R U . . .
C56 C 0.45628(10) 0.72592(11) 0.85903(12) 0.0289(4) Uani 1 1 d . . . . .
C57 C 0.45498(12) 0.65233(12) 0.87197(12) 0.0326(5) Uani 1 1 d . . . . .
H57 H 0.471827 0.635382 0.920483 0.039 Uiso 1 1 calc R U . . .
C58 C 0.42987(11) 0.60315(11) 0.81623(12) 0.0310(5) Uani 1 1 d . . . . .
H58 H 0.429999 0.553261 0.827117 0.037 Uiso 1 1 calc R U . . .
C59 C 0.48228(11) 0.78186(12) 0.91971(12) 0.0330(5) Uani 1 1 d . . . . .
C60 C 0.42484(15) 0.83337(16) 0.91546(18) 0.0531(7) Uani 1 1 d . . . . .
H60A H 0.440785 0.869595 0.953910 0.080 Uiso 1 1 calc R U . . .
H60B H 0.388807 0.805656 0.921517 0.080 Uiso 1 1 calc R U . . .
H60C H 0.408580 0.857461 0.868252 0.080 Uiso 1 1 calc R U . . .
C61 C 0.53802(14) 0.82530(15) 0.91022(15) 0.0478(6) Uani 1 1 d . . . . .
H61A H 0.557174 0.857794 0.951594 0.072 Uiso 1 1 calc R U . . .
H61B H 0.520469 0.853661 0.865568 0.072 Uiso 1 1 calc R U . . .
H61C H 0.572311 0.792419 0.907399 0.072 Uiso 1 1 calc R U . . .
C62 C 0.50758(15) 0.74708(14) 0.99473(14) 0.0466(6) Uani 1 1 d . . . . .
H62A H 0.543560 0.713534 0.998499 0.070 Uiso 1 1 calc R U . . .
H62B H 0.471389 0.720796 1.002030 0.070 Uiso 1 1 calc R U . . .
H62C H 0.524023 0.784625 1.031762 0.070 Uiso 1 1 calc R U . . .
C63 C 0.46578(10) 0.48737(10) 0.72370(10) 0.0244(4) Uani 1 1 d . . . . .
C64 C 0.47287(11) 0.43125(11) 0.77384(11) 0.0297(4) Uani 1 1 d . . . . .
C65 C 0.53591(12) 0.40526(13) 0.81309(13) 0.0372(5) Uani 1 1 d . . . . .
H65 H 0.541020 0.367406 0.846942 0.045 Uiso 1 1 calc R U . . .
C66 C 0.59141(12) 0.43323(14) 0.80403(14) 0.0407(5) Uani 1 1 d . . . . .
H66 H 0.634216 0.415405 0.831951 0.049 Uiso 1 1 calc R U . . .
C67 C 0.58384(11) 0.48721(13) 0.75406(13) 0.0359(5) Uani 1 1 d . . . . .
H67 H 0.621959 0.506027 0.747554 0.043 Uiso 1 1 calc R U . . .
C68 C 0.52149(10) 0.51518(11) 0.71251(11) 0.0281(4) Uani 1 1 d . . . . .
C69 C 0.51652(11) 0.57329(12) 0.65720(12) 0.0319(5) Uani 1 1 d . . . . .
H69 H 0.468618 0.585110 0.631658 0.038 Uiso 1 1 calc R U . . .
C70 C 0.54358(14) 0.54637(14) 0.60072(14) 0.0429(6) Uani 1 1 d . . . . .
H70A H 0.590448 0.533867 0.624577 0.064 Uiso 1 1 calc R U . . .
H70B H 0.538908 0.584353 0.564877 0.064 Uiso 1 1 calc R U . . .
H70C H 0.518711 0.503636 0.576494 0.064 Uiso 1 1 calc R U . . .
C71 C 0.55200(14) 0.64197(14) 0.69399(16) 0.0466(6) Uani 1 1 d . . . . .
H71A H 0.534598 0.657306 0.730766 0.070 Uiso 1 1 calc R U . . .
H71B H 0.544597 0.680169 0.657771 0.070 Uiso 1 1 calc R U . . .
H71C H 0.599569 0.632473 0.717022 0.070 Uiso 1 1 calc R U . . .
C72 C 0.41281(12) 0.39841(13) 0.78370(13) 0.0372(5) Uani 1 1 d . . . . .
H72 H 0.373849 0.429824 0.757862 0.045 Uiso 1 1 calc R U . . .
C73 C 0.39898(15) 0.32438(15) 0.74913(17) 0.0510(7) Uani 1 1 d . . . . .
H73A H 0.394578 0.327958 0.698353 0.077 Uiso 1 1 calc R U . . .
H73B H 0.357790 0.305466 0.751763 0.077 Uiso 1 1 calc R U . . .
H73C H 0.435610 0.291842 0.774930 0.077 Uiso 1 1 calc R U . . .
C74 C 0.42046(19) 0.39487(19) 0.86318(17) 0.0626(8) Uani 1 1 d . . . . .
H74A H 0.454346 0.359147 0.888381 0.094 Uiso 1 1 calc R U . . .
H74B H 0.378174 0.380910 0.866554 0.094 Uiso 1 1 calc R U . . .
H74C H 0.433779 0.442270 0.885610 0.094 Uiso 1 1 calc R U . . .
C75 C 0.2586(4) 0.1819(5) 0.5310(6) 0.099(3) Uani 0.5 1 d D . P . .
H75A H 0.237341 0.188043 0.478505 0.148 Uiso 0.5 1 calc R U P . .
H75B H 0.265038 0.229201 0.554589 0.148 Uiso 0.5 1 calc R U P . .
H75C H 0.230346 0.152092 0.548583 0.148 Uiso 0.5 1 calc R U P . .
C76 C 0.3232(4) 0.1464(4) 0.5481(5) 0.084(2) Uani 0.5 1 d D . P . .
H76A H 0.344194 0.142901 0.601436 0.101 Uiso 0.5 1 calc R U P . .
H76B H 0.351173 0.178701 0.531755 0.101 Uiso 0.5 1 calc R U P . .
C77 C 0.3255(3) 0.0733(3) 0.5178(3) 0.0539(14) Uani 0.5 1 d D . P . .
H77A H 0.300598 0.039367 0.536774 0.065 Uiso 0.5 1 calc R U P . .
H77B H 0.302744 0.075269 0.464569 0.065 Uiso 0.5 1 calc R U P . .
C78 C 0.3929(2) 0.0444(2) 0.5346(2) 0.0346(10) Uani 0.5 1 d D . P . .
H78A H 0.414895 0.040288 0.587778 0.041 Uiso 0.5 1 calc R U P . .
H78B H 0.418485 0.079540 0.517750 0.041 Uiso 0.5 1 calc R U P . .
C79 C 0.3957(3) -0.0268(2) 0.5017(2) 0.0380(10) Uani 0.5 1 d D . P . .
H79A H 0.365957 -0.060530 0.512743 0.057 Uiso 0.5 1 calc R U P . .
H79B H 0.441086 -0.045399 0.521628 0.057 Uiso 0.5 1 calc R U P . .
H79C H 0.381920 -0.021511 0.449160 0.057 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N2 1.7861(18) . ?
Si1 C1 1.873(2) . ?
Si1 C4 1.917(2) . ?
Si1 Si2 2.3731(9) . ?
N1 C17 1.294(3) . ?
N1 C5 1.424(3) . ?
C1 C2 1.569(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Si2 N3 1.7900(18) . ?
Si2 C3 1.865(2) . ?
Si2 C2 1.915(2) . ?
N2 C17 1.386(3) . ?
N2 C28 1.442(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C52 1.387(3) . ?
N3 C40 1.441(3) . ?
C3 C4 1.565(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C52 1.294(3) . ?
N4 C63 1.418(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.406(3) . ?
C5 C10 1.410(3) . ?
C6 C7 1.400(3) . ?
C6 C14 1.518(3) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.521(4) . ?
C11 C13 1.518(4) . ?
C11 C12 1.532(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.519(4) . ?
C14 C15 1.537(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.485(3) . ?
C18 C23 1.386(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C24 1.526(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.529(4) . ?
C24 C26 1.535(3) . ?
C24 C27 1.538(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.405(3) . ?
C28 C33 1.405(3) . ?
C29 C30 1.399(3) . ?
C29 C37 1.518(3) . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.522(3) . ?
C34 C36 1.521(3) . ?
C34 C35 1.537(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.527(4) . ?
C37 C38 1.539(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.402(3) . ?
C40 C41 1.410(3) . ?
C41 C42 1.394(3) . ?
C41 C49 1.518(3) . ?
C42 C43 1.378(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.524(3) . ?
C46 C47 1.524(3) . ?
C46 C48 1.533(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.529(4) . ?
C49 C50 1.549(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.482(3) . ?
C53 C58 1.384(3) . ?
C53 C54 1.395(3) . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(3) . ?
C56 C59 1.532(3) . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C61 1.523(3) . ?
C59 C62 1.529(3) . ?
C59 C60 1.549(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.406(3) . ?
C63 C64 1.409(3) . ?
C64 C65 1.390(3) . ?
C64 C72 1.516(3) . ?
C65 C66 1.383(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.401(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.514(3) . ?
C69 C71 1.529(3) . ?
C69 C70 1.529(3) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.515(4) . ?
C72 C74 1.527(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.472(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.492(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.477(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.485(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
N2 Si1 C1 122.85(10) . . ?
N2 Si1 C4 117.85(10) . . ?
C1 Si1 C4 108.14(11) . . ?
N2 Si1 Si2 142.82(7) . . ?
C1 Si1 Si2 80.28(7) . . ?
C4 Si1 Si2 73.36(7) . . ?
C17 N1 C5 122.93(18) . . ?
C2 C1 Si1 97.68(14) . . ?
C2 C1 H1A 112.2 . . ?
Si1 C1 H1A 112.2 . . ?
C2 C1 H1B 112.2 . . ?
Si1 C1 H1B 112.2 . . ?
H1A C1 H1B 109.8 . . ?
N3 Si2 C3 121.80(9) . . ?
N3 Si2 C2 117.25(10) . . ?
C3 Si2 C2 108.96(11) . . ?
N3 Si2 Si1 144.15(6) . . ?
C3 Si2 Si1 80.34(7) . . ?
C2 Si2 Si1 73.73(7) . . ?
C17 N2 C28 122.92(17) . . ?
C17 N2 Si1 108.93(14) . . ?
C28 N2 Si1 126.05(14) . . ?
C1 C2 Si2 104.55(15) . . ?
C1 C2 H2A 110.8 . . ?
Si2 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
Si2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C52 N3 C40 123.16(17) . . ?
C52 N3 Si2 109.70(13) . . ?
C40 N3 Si2 125.39(13) . . ?
C4 C3 Si2 97.60(14) . . ?
C4 C3 H3A 112.2 . . ?
Si2 C3 H3A 112.2 . . ?
C4 C3 H3B 112.2 . . ?
Si2 C3 H3B 112.2 . . ?
H3A C3 H3B 109.8 . . ?
C52 N4 C63 124.48(17) . . ?
C3 C4 Si1 104.46(14) . . ?
C3 C4 H4A 110.9 . . ?
Si1 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
Si1 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C10 120.5(2) . . ?
C6 C5 N1 119.9(2) . . ?
C10 C5 N1 119.5(2) . . ?
C7 C6 C5 118.3(2) . . ?
C7 C6 C14 119.5(2) . . ?
C5 C6 C14 122.2(2) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 118.8(2) . . ?
C9 C10 C11 120.6(2) . . ?
C5 C10 C11 120.6(2) . . ?
C13 C11 C10 113.7(3) . . ?
C13 C11 C12 111.0(2) . . ?
C10 C11 C12 108.8(2) . . ?
C13 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C16 111.7(2) . . ?
C6 C14 C15 111.0(2) . . ?
C16 C14 C15 111.2(2) . . ?
C6 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 N2 112.63(19) . . ?
N1 C17 C18 126.49(19) . . ?
N2 C17 C18 120.88(19) . . ?
C23 C18 C19 117.7(2) . . ?
C23 C18 C17 122.86(19) . . ?
C19 C18 C17 119.46(19) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 116.5(2) . . ?
C22 C21 C24 121.0(2) . . ?
C20 C21 C24 122.5(2) . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C18 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C21 C24 C25 112.3(2) . . ?
C21 C24 C26 110.1(2) . . ?
C25 C24 C26 108.1(2) . . ?
C21 C24 C27 108.3(2) . . ?
C25 C24 C27 108.5(2) . . ?
C26 C24 C27 109.5(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.3(2) . . ?
C29 C28 N2 119.91(19) . . ?
C33 C28 N2 118.75(19) . . ?
C30 C29 C28 118.0(2) . . ?
C30 C29 C37 119.0(2) . . ?
C28 C29 C37 122.9(2) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.3(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 118.1(2) . . ?
C32 C33 C34 119.5(2) . . ?
C28 C33 C34 122.5(2) . . ?
C36 C34 C33 109.89(19) . . ?
C36 C34 C35 110.1(2) . . ?
C33 C34 C35 112.9(2) . . ?
C36 C34 H34 107.9 . . ?
C33 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C39 111.0(2) . . ?
C29 C37 C38 112.0(2) . . ?
C39 C37 C38 110.3(2) . . ?
C29 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 121.27(18) . . ?
C45 C40 N3 118.63(17) . . ?
C41 C40 N3 120.09(18) . . ?
C42 C41 C40 118.1(2) . . ?
C42 C41 C49 118.87(19) . . ?
C40 C41 C49 123.03(19) . . ?
C43 C42 C41 121.3(2) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.9(2) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 121.3(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 118.12(19) . . ?
C44 C45 C46 118.85(19) . . ?
C40 C45 C46 123.03(18) . . ?
C45 C46 C47 110.18(17) . . ?
C45 C46 C48 112.08(18) . . ?
C47 C46 C48 109.37(19) . . ?
C45 C46 H46 108.4 . . ?
C47 C46 H46 108.4 . . ?
C48 C46 H46 108.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 C51 111.5(2) . . ?
C41 C49 C50 110.65(19) . . ?
C51 C49 C50 110.5(2) . . ?
C41 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 N3 112.56(18) . . ?
N4 C52 C53 126.58(18) . . ?
N3 C52 C53 120.85(18) . . ?
C58 C53 C54 118.03(19) . . ?
C58 C53 C52 120.13(18) . . ?
C54 C53 C52 121.84(18) . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 121.9(2) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 116.8(2) . . ?
C57 C56 C59 123.1(2) . . ?
C55 C56 C59 120.16(19) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C53 120.9(2) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C61 C59 C62 109.1(2) . . ?
C61 C59 C56 109.93(19) . . ?
C62 C59 C56 112.20(19) . . ?
C61 C59 C60 109.2(2) . . ?
C62 C59 C60 107.9(2) . . ?
C56 C59 C60 108.54(19) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.38(19) . . ?
C68 C63 N4 120.73(18) . . ?
C64 C63 N4 118.62(18) . . ?
C65 C64 C63 118.8(2) . . ?
C65 C64 C72 120.4(2) . . ?
C63 C64 C72 120.81(19) . . ?
C66 C65 C64 121.5(2) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C67 C66 C65 119.2(2) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 121.8(2) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 118.2(2) . . ?
C67 C68 C69 119.1(2) . . ?
C63 C68 C69 122.66(19) . . ?
C68 C69 C71 110.9(2) . . ?
C68 C69 C70 110.85(18) . . ?
C71 C69 C70 111.1(2) . . ?
C68 C69 H69 107.9 . . ?
C71 C69 H69 107.9 . . ?
C70 C69 H69 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C64 110.0(2) . . ?
C73 C72 C74 111.0(2) . . ?
C64 C72 C74 112.3(2) . . ?
C73 C72 H72 107.8 . . ?
C64 C72 H72 107.8 . . ?
C74 C72 H72 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C75 C76 C77 119.0(7) . . ?
C75 C76 H76A 107.6 . . ?
C77 C76 H76A 107.6 . . ?
C75 C76 H76B 107.6 . . ?
C77 C76 H76B 107.6 . . ?
H76A C76 H76B 107.0 . . ?
C78 C77 C76 114.6(5) . . ?
C78 C77 H77A 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 C79 114.8(4) . . ?
C77 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.074


# start Validation Reply Form
_vrf_PLAT910_Cj1517              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 21 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1520
_database_code_depnum_ccdc_archive 'CCDC 2154626'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H112 Br2 N6 Si2'
_chemical_formula_weight         1373.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.1298(2)
_cell_length_b                   23.3553(2)
_cell_length_c                   18.31850(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.8220(10)
_cell_angle_gamma                90
_cell_volume                     7462.67(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30245
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      77.1650

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.028
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59857
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         6.334
_diffrn_reflns_theta_max         68.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13843
_reflns_number_gt                12086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+5.1486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13843
_refine_ls_number_parameters     849
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.66184(2) 0.77778(2) 0.43404(2) 0.02623(7) Uani 1 1 d . . . . .
Si1 Si 0.72219(3) 0.70826(2) 0.52604(3) 0.02160(12) Uani 1 1 d . . . . .
N1 N 0.85949(10) 0.72248(8) 0.46350(10) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.80216(12) 0.69770(9) 0.47574(11) 0.0214(4) Uani 1 1 d . . . . .
Br2 Br 0.81868(9) 0.56179(6) 0.50813(7) 0.02369(19) Uani 0.853(10) 1 d D . P A
1
Si2 Si 0.75698(3) 0.62820(3) 0.42692(3) 0.02328(13) Uani 1 1 d D . . . .
N2 N 0.59994(11) 0.63496(9) 0.46359(11) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.89090(13) 0.77799(10) 0.49854(13) 0.0289(5) Uani 1 1 d . . . . .
N3 N 0.76689(10) 0.66992(8) 0.62899(10) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.87405(17) 0.82147(12) 0.43411(15) 0.0409(6) Uani 1 1 d . . . . .
H3A H 0.895471 0.807840 0.393580 0.061 Uiso 1 1 calc R U . . .
H3B H 0.897374 0.858305 0.453162 0.061 Uiso 1 1 calc R U . . .
H3C H 0.818478 0.826219 0.414133 0.061 Uiso 1 1 calc R U . . .
N4 N 0.68884(10) 0.74183(8) 0.60117(10) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.97710(14) 0.76845(12) 0.52774(16) 0.0394(6) Uani 1 1 d . . . . .
H4A H 0.987564 0.740238 0.568898 0.059 Uiso 1 1 calc R U . . .
H4B H 1.002341 0.804687 0.546768 0.059 Uiso 1 1 calc R U . . .
H4C H 0.996817 0.754276 0.486342 0.059 Uiso 1 1 calc R U . . .
N5 N 0.77401(10) 0.61573(8) 0.33739(10) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.85923(14) 0.79887(11) 0.56236(13) 0.0308(5) Uani 1 1 d . . . . .
H5A H 0.804945 0.808705 0.541965 0.046 Uiso 1 1 calc R U . . .
H5B H 0.887787 0.832810 0.585888 0.046 Uiso 1 1 calc R U . . .
H5C H 0.864488 0.768590 0.600478 0.046 Uiso 1 1 calc R U . . .
N6 N 0.70091(11) 0.53528(8) 0.32374(10) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.66977(12) 0.64551(10) 0.46646(12) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.54720(12) 0.60186(11) 0.40252(13) 0.0293(5) Uani 1 1 d . . . . .
C8 C 0.55061(16) 0.62669(13) 0.32600(15) 0.0429(6) Uani 1 1 d . . . . .
H8A H 0.541792 0.668104 0.325579 0.064 Uiso 1 1 calc R U . . .
H8B H 0.511018 0.608697 0.285077 0.064 Uiso 1 1 calc R U . . .
H8C H 0.601194 0.619142 0.318457 0.064 Uiso 1 1 calc R U . . .
C9 C 0.56722(15) 0.53779(11) 0.40819(15) 0.0370(6) Uani 1 1 d . . . . .
H9A H 0.621752 0.532907 0.411627 0.056 Uiso 1 1 calc R U . . .
H9B H 0.536338 0.517950 0.363014 0.056 Uiso 1 1 calc R U . . .
H9C H 0.556349 0.521653 0.453541 0.056 Uiso 1 1 calc R U . . .
C10 C 0.46762(15) 0.60931(13) 0.41241(19) 0.0480(7) Uani 1 1 d . . . . .
H10A H 0.467774 0.598207 0.464038 0.072 Uiso 1 1 calc R U . . .
H10B H 0.431468 0.585080 0.375776 0.072 Uiso 1 1 calc R U . . .
H10C H 0.452058 0.649483 0.403812 0.072 Uiso 1 1 calc R U . . .
C11 C 0.80195(12) 0.62000(9) 0.67005(12) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.88245(12) 0.61602(9) 0.69182(12) 0.0243(4) Uani 1 1 d . . . . .
C13 C 0.91598(14) 0.57107(11) 0.73890(14) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.970257 0.567824 0.754550 0.039 Uiso 1 1 calc R U . . .
C14 C 0.87205(15) 0.53101(11) 0.76344(17) 0.0418(6) Uani 1 1 d . . . . .
H14 H 0.896068 0.501481 0.797290 0.050 Uiso 1 1 calc R U . . .
C15 C 0.79327(15) 0.53403(11) 0.73866(16) 0.0390(6) Uani 1 1 d . . . . .
H15 H 0.763449 0.505501 0.754274 0.047 Uiso 1 1 calc R U . . .
C16 C 0.75627(13) 0.57810(10) 0.69111(14) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.66938(14) 0.57627(11) 0.66322(15) 0.0354(6) Uani 1 1 d . . . . .
H17 H 0.651386 0.612922 0.635943 0.043 Uiso 1 1 calc R U . . .
C18 C 0.63062(16) 0.56993(13) 0.72775(18) 0.0462(7) Uani 1 1 d . . . . .
H18A H 0.642817 0.532260 0.751542 0.069 Uiso 1 1 calc R U . . .
H18B H 0.574966 0.573582 0.707113 0.069 Uiso 1 1 calc R U . . .
H18C H 0.649396 0.599912 0.765699 0.069 Uiso 1 1 calc R U . . .
C19 C 0.64602(16) 0.52713(13) 0.60657(17) 0.0479(7) Uani 1 1 d . . . . .
H19A H 0.669847 0.532429 0.565023 0.072 Uiso 1 1 calc R U . . .
H19B H 0.590119 0.526716 0.586118 0.072 Uiso 1 1 calc R U . . .
H19C H 0.663095 0.490719 0.632214 0.072 Uiso 1 1 calc R U . . .
C20 C 0.93337(12) 0.65992(10) 0.66859(12) 0.0250(4) Uani 1 1 d . . . . .
H20 H 0.903163 0.677934 0.620128 0.030 Uiso 1 1 calc R U . . .
C21 C 0.95669(14) 0.70753(11) 0.72834(13) 0.0326(5) Uani 1 1 d . . . . .
H21A H 0.910611 0.726509 0.734639 0.049 Uiso 1 1 calc R U . . .
H21B H 0.988873 0.735587 0.711658 0.049 Uiso 1 1 calc R U . . .
H21C H 0.985476 0.690856 0.776841 0.049 Uiso 1 1 calc R U . . .
C22 C 1.00519(13) 0.63253(12) 0.65403(14) 0.0359(6) Uani 1 1 d . . . . .
H22A H 1.039244 0.619043 0.702137 0.054 Uiso 1 1 calc R U . . .
H22B H 1.032093 0.660994 0.631468 0.054 Uiso 1 1 calc R U . . .
H22C H 0.989999 0.600114 0.619200 0.054 Uiso 1 1 calc R U . . .
C23 C 0.72471(11) 0.70499(9) 0.65730(12) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.71472(12) 0.70462(9) 0.73449(12) 0.0233(4) Uani 1 1 d . . . . .
C25 C 0.64434(12) 0.71878(10) 0.74740(13) 0.0262(5) Uani 1 1 d . . . . .
H25 H 0.601807 0.728029 0.705756 0.031 Uiso 1 1 calc R U . . .
C26 C 0.63617(13) 0.71942(10) 0.82030(13) 0.0286(5) Uani 1 1 d . . . . .
H26 H 0.587671 0.728519 0.827755 0.034 Uiso 1 1 calc R U . . .
C27 C 0.69739(13) 0.70703(11) 0.88307(13) 0.0297(5) Uani 1 1 d . . . . .
C28 C 0.76643(13) 0.69102(11) 0.86928(13) 0.0299(5) Uani 1 1 d . . . . .
H28 H 0.808503 0.680738 0.910851 0.036 Uiso 1 1 calc R U . . .
C29 C 0.77528(13) 0.68971(10) 0.79667(13) 0.0279(5) Uani 1 1 d . . . . .
H29 H 0.823051 0.678554 0.789111 0.033 Uiso 1 1 calc R U . . .
C30 C 0.68765(14) 0.71014(11) 0.96340(13) 0.0330(5) Uani 1 1 d . . . . .
C31 C 0.64878(16) 0.76671(12) 0.97313(15) 0.0392(6) Uani 1 1 d . . . . .
H31A H 0.679192 0.798722 0.962427 0.059 Uiso 1 1 calc R U . . .
H31B H 0.644958 0.769742 1.025330 0.059 Uiso 1 1 calc R U . . .
H31C H 0.597305 0.767881 0.937855 0.059 Uiso 1 1 calc R U . . .
C32 C 0.63819(18) 0.65914(12) 0.97385(16) 0.0433(6) Uani 1 1 d . . . . .
H32A H 0.589104 0.660228 0.934614 0.065 Uiso 1 1 calc R U . . .
H32B H 0.628942 0.661259 1.024049 0.065 Uiso 1 1 calc R U . . .
H32C H 0.664929 0.623359 0.969550 0.065 Uiso 1 1 calc R U . . .
C33 C 0.76494(16) 0.70923(15) 1.02379(15) 0.0474(7) Uani 1 1 d . . . . .
H33A H 0.790510 0.672540 1.021697 0.071 Uiso 1 1 calc R U . . .
H33B H 0.756661 0.714084 1.074107 0.071 Uiso 1 1 calc R U . . .
H33C H 0.797151 0.740496 1.014240 0.071 Uiso 1 1 calc R U . . .
C34 C 0.64728(12) 0.79215(9) 0.61367(11) 0.0205(4) Uani 1 1 d . . . . .
C35 C 0.56797(12) 0.79559(9) 0.57967(11) 0.0225(4) Uani 1 1 d . . . . .
C36 C 0.52763(13) 0.84156(10) 0.59825(13) 0.0289(5) Uani 1 1 d . . . . .
H36 H 0.473991 0.844355 0.575497 0.035 Uiso 1 1 calc R U . . .
C37 C 0.56390(14) 0.88323(10) 0.64908(14) 0.0322(5) Uani 1 1 d . . . . .
H37 H 0.535376 0.914037 0.661603 0.039 Uiso 1 1 calc R U . . .
C38 C 0.64170(14) 0.87958(10) 0.68131(13) 0.0294(5) Uani 1 1 d . . . . .
H38 H 0.666431 0.908621 0.715618 0.035 Uiso 1 1 calc R U . . .
C39 C 0.68536(12) 0.83478(9) 0.66532(12) 0.0234(4) Uani 1 1 d . . . . .
C40 C 0.77008(13) 0.83463(10) 0.70767(13) 0.0285(5) Uani 1 1 d . . . . .
H40 H 0.793921 0.799173 0.693594 0.034 Uiso 1 1 calc R U . . .
C41 C 0.81173(14) 0.88675(11) 0.68711(14) 0.0327(5) Uani 1 1 d . . . . .
H41A H 0.804027 0.887910 0.632056 0.049 Uiso 1 1 calc R U . . .
H41B H 0.866651 0.883889 0.712593 0.049 Uiso 1 1 calc R U . . .
H41C H 0.791141 0.921787 0.703519 0.049 Uiso 1 1 calc R U . . .
C42 C 0.78144(15) 0.83454(12) 0.79388(13) 0.0384(6) Uani 1 1 d . . . . .
H42A H 0.767202 0.872037 0.809853 0.058 Uiso 1 1 calc R U . . .
H42B H 0.835328 0.826631 0.819714 0.058 Uiso 1 1 calc R U . . .
H42C H 0.749043 0.804892 0.807081 0.058 Uiso 1 1 calc R U . . .
C43 C 0.52186(12) 0.74993(10) 0.52698(12) 0.0277(5) Uani 1 1 d . . . . .
H43 H 0.558675 0.723470 0.512168 0.033 Uiso 1 1 calc R U . . .
C44 C 0.47364(15) 0.71476(12) 0.56777(15) 0.0386(6) Uani 1 1 d . . . . .
H44A H 0.507659 0.694209 0.610507 0.058 Uiso 1 1 calc R U . . .
H44B H 0.442262 0.687176 0.532248 0.058 Uiso 1 1 calc R U . . .
H44C H 0.440203 0.740438 0.586618 0.058 Uiso 1 1 calc R U . . .
C45 C 0.47118(14) 0.77735(13) 0.45483(14) 0.0383(6) Uani 1 1 d . . . . .
H45A H 0.432648 0.801750 0.467847 0.057 Uiso 1 1 calc R U . . .
H45B H 0.445476 0.747287 0.419721 0.057 Uiso 1 1 calc R U . . .
H45C H 0.502942 0.800583 0.430693 0.057 Uiso 1 1 calc R U . . .
C46 C 0.82622(12) 0.65320(9) 0.31213(11) 0.0235(4) Uani 1 1 d . . . . .
C47 C 0.90296(13) 0.63700(10) 0.32287(12) 0.0271(5) Uani 1 1 d . . . . .
C48 C 0.94927(14) 0.67177(11) 0.29164(13) 0.0321(5) Uani 1 1 d . . . . .
H48 H 1.001224 0.661360 0.297514 0.039 Uiso 1 1 calc R U . . .
C49 C 0.92079(15) 0.72076(11) 0.25258(14) 0.0350(5) Uani 1 1 d . . . . .
H49 H 0.952701 0.743307 0.230526 0.042 Uiso 1 1 calc R U . . .
C50 C 0.84580(14) 0.73749(11) 0.24517(13) 0.0309(5) Uani 1 1 d . . . . .
H50 H 0.827465 0.772142 0.219413 0.037 Uiso 1 1 calc R U . . .
C51 C 0.79694(13) 0.70466(10) 0.27462(11) 0.0260(5) Uani 1 1 d . . . . .
C52 C 0.71493(14) 0.72389(10) 0.26641(12) 0.0278(5) Uani 1 1 d . . . . .
H52 H 0.702432 0.714354 0.314911 0.033 Uiso 1 1 calc R U . . .
C53 C 0.65731(14) 0.69227(11) 0.20262(14) 0.0345(5) Uani 1 1 d . . . . .
H53A H 0.666845 0.701798 0.153884 0.052 Uiso 1 1 calc R U . . .
H53B H 0.605150 0.703854 0.201843 0.052 Uiso 1 1 calc R U . . .
H53C H 0.663006 0.650900 0.211223 0.052 Uiso 1 1 calc R U . . .
C54 C 0.70277(16) 0.78833(11) 0.25350(15) 0.0382(6) Uani 1 1 d . . . . .
H54A H 0.741409 0.809215 0.292199 0.057 Uiso 1 1 calc R U . . .
H54B H 0.651474 0.798746 0.256961 0.057 Uiso 1 1 calc R U . . .
H54C H 0.707656 0.798302 0.203057 0.057 Uiso 1 1 calc R U . . .
C55 C 0.93818(14) 0.58448(10) 0.36785(13) 0.0303(5) Uani 1 1 d . . . . .
H55 H 0.895629 0.560696 0.376836 0.036 Uiso 1 1 calc R U . . .
C56 C 0.98979(15) 0.60294(12) 0.44508(14) 0.0382(6) Uani 1 1 d . . . . .
H56A H 1.034084 0.623926 0.437875 0.057 Uiso 1 1 calc R U . . .
H56B H 1.007527 0.568984 0.476379 0.057 Uiso 1 1 calc R U . . .
H56C H 0.960815 0.627726 0.470461 0.057 Uiso 1 1 calc R U . . .
C57 C 0.98315(16) 0.54743(12) 0.32586(17) 0.0413(6) Uani 1 1 d . . . . .
H57A H 0.950561 0.538351 0.275053 0.062 Uiso 1 1 calc R U . . .
H57B H 0.999060 0.511860 0.354161 0.062 Uiso 1 1 calc R U . . .
H57C H 1.028605 0.568367 0.321510 0.062 Uiso 1 1 calc R U . . .
C58 C 0.74871(13) 0.56391(9) 0.29840(12) 0.0232(4) Uani 1 1 d . . . . .
C59 C 0.78103(13) 0.54483(10) 0.23463(12) 0.0256(4) Uani 1 1 d . . . . .
C60 C 0.79043(14) 0.58057(10) 0.17692(12) 0.0295(5) Uani 1 1 d . . . . .
H60 H 0.778059 0.620060 0.177561 0.035 Uiso 1 1 calc R U . . .
C61 C 0.81771(15) 0.55913(11) 0.11839(13) 0.0318(5) Uani 1 1 d . . . . .
H61 H 0.824163 0.584603 0.080170 0.038 Uiso 1 1 calc R U . . .
C62 C 0.83580(14) 0.50172(11) 0.11403(13) 0.0303(5) Uani 1 1 d . . . . .
C63 C 0.82628(14) 0.46601(10) 0.17215(13) 0.0311(5) Uani 1 1 d . . . . .
H63 H 0.838349 0.426479 0.171248 0.037 Uiso 1 1 calc R U . . .
C64 C 0.79960(13) 0.48710(10) 0.23105(13) 0.0279(5) Uani 1 1 d . . . . .
H64 H 0.793870 0.461753 0.269686 0.034 Uiso 1 1 calc R U . . .
C65 C 0.86087(15) 0.47686(11) 0.04719(14) 0.0350(5) Uani 1 1 d . . . . .
C66 C 0.8788(2) 0.52294(14) -0.00414(18) 0.0571(8) Uani 1 1 d . . . . .
H66A H 0.896709 0.504931 -0.044496 0.086 Uiso 1 1 calc R U . . .
H66B H 0.918746 0.548339 0.025707 0.086 Uiso 1 1 calc R U . . .
H66C H 0.832339 0.545226 -0.026711 0.086 Uiso 1 1 calc R U . . .
C67 C 0.93338(17) 0.43952(15) 0.07592(17) 0.0498(7) Uani 1 1 d . . . . .
H67A H 0.922853 0.408564 0.107777 0.075 Uiso 1 1 calc R U . . .
H67B H 0.975544 0.463188 0.105726 0.075 Uiso 1 1 calc R U . . .
H67C H 0.947727 0.423131 0.032476 0.075 Uiso 1 1 calc R U . . .
C68 C 0.79664(17) 0.43865(14) 0.00156(16) 0.0468(7) Uani 1 1 d . . . . .
H68A H 0.786482 0.408147 0.034261 0.070 Uiso 1 1 calc R U . . .
H68B H 0.811988 0.421662 -0.040986 0.070 Uiso 1 1 calc R U . . .
H68C H 0.750140 0.461550 -0.017958 0.070 Uiso 1 1 calc R U . . .
C69 C 0.66239(12) 0.48415(10) 0.29227(12) 0.0243(4) Uani 1 1 d . . . . .
C70 C 0.67074(13) 0.43612(10) 0.34054(13) 0.0263(5) Uani 1 1 d . . . . .
C71 C 0.62825(14) 0.38697(10) 0.31504(14) 0.0332(5) Uani 1 1 d . . . . .
H71 H 0.634423 0.354538 0.347443 0.040 Uiso 1 1 calc R U . . .
C72 C 0.57725(15) 0.38419(12) 0.24363(15) 0.0387(6) Uani 1 1 d . . . . .
H72 H 0.548776 0.350243 0.226964 0.046 Uiso 1 1 calc R U . . .
C73 C 0.56837(14) 0.43142(11) 0.19704(14) 0.0356(6) Uani 1 1 d . . . . .
H73 H 0.533089 0.429514 0.148092 0.043 Uiso 1 1 calc R U . . .
C74 C 0.60933(13) 0.48190(10) 0.21919(13) 0.0296(5) Uani 1 1 d . . . . .
C75 C 0.59257(16) 0.53097(12) 0.16315(14) 0.0394(6) Uani 1 1 d . . . . .
H75 H 0.623516 0.564818 0.187284 0.047 Uiso 1 1 calc R U . . .
C76 C 0.61458(18) 0.51626(13) 0.09030(15) 0.0466(7) Uani 1 1 d . . . . .
H76A H 0.668136 0.503636 0.103215 0.070 Uiso 1 1 calc R U . . .
H76B H 0.608306 0.550226 0.057777 0.070 Uiso 1 1 calc R U . . .
H76C H 0.581369 0.485501 0.063328 0.070 Uiso 1 1 calc R U . . .
C77 C 0.5070(2) 0.54774(15) 0.14213(19) 0.0600(9) Uani 1 1 d . . . . .
H77A H 0.476256 0.516910 0.112416 0.090 Uiso 1 1 calc R U . . .
H77B H 0.499323 0.583029 0.112059 0.090 Uiso 1 1 calc R U . . .
H77C H 0.491185 0.553928 0.188573 0.090 Uiso 1 1 calc R U . . .
C78 C 0.72475(14) 0.43738(10) 0.41996(13) 0.0302(5) Uani 1 1 d . . . . .
H78 H 0.730148 0.478437 0.436019 0.036 Uiso 1 1 calc R U . . .
C79 C 0.69497(17) 0.40553(12) 0.47856(15) 0.0411(6) Uani 1 1 d . . . . .
H79A H 0.642126 0.417411 0.474343 0.062 Uiso 1 1 calc R U . . .
H79B H 0.727320 0.414423 0.529531 0.062 Uiso 1 1 calc R U . . .
H79C H 0.696266 0.364223 0.469564 0.062 Uiso 1 1 calc R U . . .
C80 C 0.80440(16) 0.41640(15) 0.42197(16) 0.0496(7) Uani 1 1 d . . . . .
H80A H 0.801219 0.377249 0.402104 0.074 Uiso 1 1 calc R U . . .
H80B H 0.836840 0.416874 0.474399 0.074 Uiso 1 1 calc R U . . .
H80C H 0.826637 0.441512 0.390708 0.074 Uiso 1 1 calc R U . . .
Br2A Br 0.8395(9) 0.5600(4) 0.5060(5) 0.0379(16) Uani 0.147(10) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.3808(6) . ?
Si1 N4 1.8243(18) . ?
Si1 C6 1.917(2) . ?
Si1 C1 1.934(2) . ?
Si1 N3 2.0449(18) . ?
Si1 C23 2.394(2) . ?
Si1 Si2 2.7955(8) . ?
N1 C1 1.262(3) . ?
N1 C2 1.489(3) . ?
C1 Si2 1.925(2) . ?
Br2 Si2 2.2277(15) . ?
Si2 N5 1.7738(18) . ?
Si2 C6 1.953(2) . ?
Si2 Br2A 2.385(8) . ?
N2 C6 1.277(3) . ?
N2 C7 1.477(3) . ?
C2 C5 1.517(3) . ?
C2 C3 1.524(4) . ?
C2 C4 1.524(3) . ?
N3 C23 1.319(3) . ?
N3 C11 1.438(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C23 1.362(3) . ?
N4 C34 1.448(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C58 1.416(3) . ?
N5 C46 1.454(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C58 1.278(3) . ?
N6 C69 1.424(3) . ?
C7 C10 1.512(3) . ?
C7 C8 1.534(4) . ?
C7 C9 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C16 1.402(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.389(3) . ?
C12 C20 1.516(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.518(3) . ?
C17 C19 1.528(4) . ?
C17 C18 1.538(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.537(3) . ?
C20 C22 1.538(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.474(3) . ?
C24 C29 1.394(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 C30 1.531(3) . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C33 1.531(4) . ?
C30 C31 1.531(4) . ?
C30 C32 1.534(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.405(3) . ?
C34 C39 1.417(3) . ?
C35 C36 1.393(3) . ?
C35 C43 1.526(3) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.520(3) . ?
C40 C41 1.533(3) . ?
C40 C42 1.536(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.529(3) . ?
C43 C44 1.534(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.403(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.398(3) . ?
C47 C55 1.518(3) . ?
C48 C49 1.373(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.521(3) . ?
C52 C53 1.529(3) . ?
C52 C54 1.530(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.530(3) . ?
C55 C57 1.532(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.510(3) . ?
C59 C60 1.393(3) . ?
C59 C64 1.396(3) . ?
C60 C61 1.391(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.400(3) . ?
C62 C65 1.532(3) . ?
C63 C64 1.388(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.521(4) . ?
C65 C68 1.523(4) . ?
C65 C67 1.545(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.411(3) . ?
C69 C74 1.421(3) . ?
C70 C71 1.390(3) . ?
C70 C78 1.516(3) . ?
C71 C72 1.382(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.377(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.513(4) . ?
C75 C76 1.533(4) . ?
C75 C77 1.543(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.516(4) . ?
C78 C79 1.521(3) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
N4 Si1 C6 122.90(9) . . ?
N4 Si1 C1 149.31(9) . . ?
C6 Si1 C1 87.19(9) . . ?
N4 Si1 N3 67.79(8) . . ?
C6 Si1 N3 101.57(9) . . ?
C1 Si1 N3 102.91(8) . . ?
N4 Si1 Br1 93.32(6) . . ?
C6 Si1 Br1 93.30(7) . . ?
C1 Si1 Br1 90.53(6) . . ?
N3 Si1 Br1 160.31(6) . . ?
N4 Si1 C23 34.45(8) . . ?
C6 Si1 C23 114.72(9) . . ?
C1 Si1 C23 131.53(8) . . ?
N3 Si1 C23 33.43(7) . . ?
Br1 Si1 C23 127.74(6) . . ?
N4 Si1 Si2 163.20(6) . . ?
C6 Si1 Si2 44.25(7) . . ?
C1 Si1 Si2 43.45(6) . . ?
N3 Si1 Si2 101.73(6) . . ?
Br1 Si1 Si2 97.92(2) . . ?
C23 Si1 Si2 133.26(6) . . ?
C1 N1 C2 124.01(18) . . ?
N1 C1 Si2 124.81(16) . . ?
N1 C1 Si1 141.89(17) . . ?
Si2 C1 Si1 92.84(9) . . ?
N5 Si2 C1 114.13(9) . . ?
N5 Si2 C6 137.71(9) . . ?
C1 Si2 C6 86.45(9) . . ?
N5 Si2 Br2 108.71(7) . . ?
C1 Si2 Br2 101.78(8) . . ?
C6 Si2 Br2 101.91(8) . . ?
N5 Si2 Br2A 102.3(4) . . ?
C1 Si2 Br2A 99.4(3) . . ?
C6 Si2 Br2A 110.5(4) . . ?
N5 Si2 Si1 146.86(7) . . ?
C1 Si2 Si1 43.71(6) . . ?
C6 Si2 Si1 43.25(7) . . ?
Br2 Si2 Si1 101.13(4) . . ?
Br2A Si2 Si1 105.5(3) . . ?
C6 N2 C7 124.2(2) . . ?
N1 C2 C5 115.56(18) . . ?
N1 C2 C3 105.90(19) . . ?
C5 C2 C3 110.2(2) . . ?
N1 C2 C4 105.02(19) . . ?
C5 C2 C4 110.1(2) . . ?
C3 C2 C4 109.8(2) . . ?
C23 N3 C11 121.24(18) . . ?
C23 N3 Si1 87.95(13) . . ?
C11 N3 Si1 147.65(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 N4 C34 123.73(17) . . ?
C23 N4 Si1 96.30(13) . . ?
C34 N4 Si1 139.66(14) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C58 N5 C46 120.21(17) . . ?
C58 N5 Si2 119.50(14) . . ?
C46 N5 Si2 119.20(14) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C58 N6 C69 126.74(18) . . ?
N2 C6 Si1 120.20(18) . . ?
N2 C6 Si2 147.03(19) . . ?
Si1 C6 Si2 92.50(10) . . ?
N2 C7 C10 106.9(2) . . ?
N2 C7 C8 108.38(19) . . ?
C10 C7 C8 110.1(2) . . ?
N2 C7 C9 111.49(19) . . ?
C10 C7 C9 108.6(2) . . ?
C8 C7 C9 111.2(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.4(2) . . ?
C16 C11 N3 119.97(19) . . ?
C12 C11 N3 118.56(19) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C20 119.2(2) . . ?
C11 C12 C20 122.66(19) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C17 117.8(2) . . ?
C11 C16 C17 124.3(2) . . ?
C16 C17 C19 108.6(2) . . ?
C16 C17 C18 113.2(2) . . ?
C19 C17 C18 110.5(2) . . ?
C16 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 111.09(18) . . ?
C12 C20 C22 112.12(19) . . ?
C21 C20 C22 110.06(19) . . ?
C12 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 N4 107.69(18) . . ?
N3 C23 C24 127.55(19) . . ?
N4 C23 C24 124.73(19) . . ?
N3 C23 Si1 58.62(11) . . ?
N4 C23 Si1 49.25(10) . . ?
C24 C23 Si1 172.02(15) . . ?
C29 C24 C25 118.2(2) . . ?
C29 C24 C23 120.68(19) . . ?
C25 C24 C23 121.13(19) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.6(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 117.3(2) . . ?
C26 C27 C30 120.6(2) . . ?
C28 C27 C30 122.1(2) . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C33 C30 C31 106.7(2) . . ?
C33 C30 C27 111.8(2) . . ?
C31 C30 C27 109.3(2) . . ?
C33 C30 C32 110.5(2) . . ?
C31 C30 C32 110.6(2) . . ?
C27 C30 C32 107.9(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.63(19) . . ?
C35 C34 N4 119.36(18) . . ?
C39 C34 N4 119.76(18) . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 C43 117.37(19) . . ?
C34 C35 C43 123.96(19) . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 117.9(2) . . ?
C38 C39 C40 116.6(2) . . ?
C34 C39 C40 125.4(2) . . ?
C39 C40 C41 111.69(19) . . ?
C39 C40 C42 111.00(19) . . ?
C41 C40 C42 108.5(2) . . ?
C39 C40 H40 108.5 . . ?
C41 C40 H40 108.5 . . ?
C42 C40 H40 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C45 110.5(2) . . ?
C35 C43 C44 110.66(18) . . ?
C45 C43 C44 110.9(2) . . ?
C35 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 121.6(2) . . ?
C47 C46 N5 119.98(19) . . ?
C51 C46 N5 118.38(19) . . ?
C48 C47 C46 118.0(2) . . ?
C48 C47 C55 118.7(2) . . ?
C46 C47 C55 123.3(2) . . ?
C49 C48 C47 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 121.3(2) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 117.6(2) . . ?
C50 C51 C52 120.6(2) . . ?
C46 C51 C52 121.8(2) . . ?
C51 C52 C53 112.25(19) . . ?
C51 C52 C54 113.7(2) . . ?
C53 C52 C54 108.5(2) . . ?
C51 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 C56 109.6(2) . . ?
C47 C55 C57 112.7(2) . . ?
C56 C55 C57 110.4(2) . . ?
C47 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 N5 114.99(18) . . ?
N6 C58 C59 124.84(19) . . ?
N5 C58 C59 120.10(19) . . ?
C60 C59 C64 117.5(2) . . ?
C60 C59 C58 124.3(2) . . ?
C64 C59 C58 118.1(2) . . ?
C61 C60 C59 120.8(2) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 122.1(2) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 116.9(2) . . ?
C61 C62 C65 122.6(2) . . ?
C63 C62 C65 120.5(2) . . ?
C64 C63 C62 121.4(2) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C59 121.3(2) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C66 C65 C68 109.6(2) . . ?
C66 C65 C62 112.7(2) . . ?
C68 C65 C62 108.2(2) . . ?
C66 C65 C67 107.7(2) . . ?
C68 C65 C67 108.0(2) . . ?
C62 C65 C67 110.6(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 119.4(2) . . ?
C70 C69 N6 117.14(19) . . ?
C74 C69 N6 123.0(2) . . ?
C71 C70 C69 119.4(2) . . ?
C71 C70 C78 119.5(2) . . ?
C69 C70 C78 121.1(2) . . ?
C72 C71 C70 121.5(2) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C73 C72 C71 118.9(2) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 C74 122.3(2) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
C73 C74 C69 118.4(2) . . ?
C73 C74 C75 116.8(2) . . ?
C69 C74 C75 124.8(2) . . ?
C74 C75 C76 111.7(2) . . ?
C74 C75 C77 111.3(3) . . ?
C76 C75 C77 108.8(2) . . ?
C74 C75 H75 108.3 . . ?
C76 C75 H75 108.3 . . ?
C77 C75 H75 108.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C70 112.3(2) . . ?
C80 C78 C79 110.1(2) . . ?
C70 C78 C79 114.0(2) . . ?
C80 C78 H78 106.7 . . ?
C70 C78 H78 106.7 . . ?
C79 C78 H78 106.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.061


# start Validation Reply Form
_vrf_PLAT910_Cj1520              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 23 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1519
_database_code_depnum_ccdc_archive 'CCDC 2154627'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82.50 H118 N6 Si2'
_chemical_formula_weight         1250.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   18.12570(10)
_cell_length_b                   23.69450(10)
_cell_length_c                   35.26610(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4100(10)
_cell_angle_gamma                90
_cell_volume                     15141.48(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    408260
_cell_measurement_theta_min      3.6920
_cell_measurement_theta_max      77.2800

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             5464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            290456
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         6.587
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             28055
_reflns_number_gt                27985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+10.2419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.232(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28055
_refine_ls_number_parameters     1724
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.51300(3) 0.95434(3) 0.43656(2) 0.01834(13) Uani 1 1 d . . . . .
N1 N 0.40348(12) 0.94067(9) 0.37853(6) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.35094(15) 0.90448(11) 0.35677(8) 0.0279(6) Uani 1 1 d . . . . .
Si2 Si 0.49528(3) 0.85246(3) 0.42004(2) 0.01623(13) Uani 1 1 d . . . . .
N2 N 0.56844(15) 0.86302(11) 0.49063(7) 0.0351(6) Uani 1 1 d . . . . .
C2 C 0.30500(18) 0.94355(14) 0.33095(10) 0.0421(8) Uani 1 1 d . . . . .
H2A H 0.283193 0.973538 0.346190 0.063 Uiso 1 1 calc R U . . .
H2B H 0.265634 0.921789 0.318237 0.063 Uiso 1 1 calc R U . . .
H2C H 0.336767 0.960343 0.311898 0.063 Uiso 1 1 calc R U . . .
Si3 Si 0.51264(3) 0.57930(3) 0.65609(2) 0.01705(13) Uani 1 1 d . . . . .
N3 N 0.48937(12) 1.02627(9) 0.45623(6) 0.0252(5) Uani 1 1 d . . . . .
C3 C 0.29906(15) 0.87506(13) 0.38430(9) 0.0330(6) Uani 1 1 d . . . . .
H3A H 0.327470 0.848777 0.400382 0.049 Uiso 1 1 calc R U . . .
H3B H 0.261071 0.854227 0.369846 0.049 Uiso 1 1 calc R U . . .
H3C H 0.275543 0.903405 0.400232 0.049 Uiso 1 1 calc R U . . .
Si4 Si 0.49382(3) 0.47892(3) 0.63635(2) 0.01837(13) Uani 1 1 d . . . . .
N4 N 0.56878(11) 1.01062(9) 0.41331(6) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.38985(16) 0.86133(12) 0.33239(8) 0.0294(6) Uani 1 1 d . . . . .
H4A H 0.423938 0.880741 0.315634 0.044 Uiso 1 1 calc R U . . .
H4B H 0.353188 0.840464 0.317062 0.044 Uiso 1 1 calc R U . . .
H4C H 0.417508 0.834961 0.348752 0.044 Uiso 1 1 calc R U . . .
N5 N 0.56072(11) 0.79973(9) 0.39946(6) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.45137(13) 0.91763(10) 0.40230(7) 0.0190(5) Uani 1 1 d . . . . .
N6 N 0.45616(11) 0.77922(8) 0.42326(6) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.53744(14) 0.88860(11) 0.46124(7) 0.0234(5) Uani 1 1 d . . . . .
N7 N 0.44282(15) 0.57334(10) 0.58397(6) 0.0315(5) Uani 1 1 d . . . . .
C7 C 0.5912(2) 0.89580(15) 0.52446(8) 0.0458(9) Uani 1 1 d . . . . .
N8 N 0.60065(11) 0.48751(9) 0.69622(6) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.5251(3) 0.92531(19) 0.54161(9) 0.0598(12) Uani 1 1 d . . . . .
H8A H 0.504199 0.952394 0.523288 0.090 Uiso 1 1 calc R U . . .
H8B H 0.541009 0.945285 0.564726 0.090 Uiso 1 1 calc R U . . .
H8C H 0.487583 0.897228 0.547827 0.090 Uiso 1 1 calc R U . . .
N9 N 0.44811(11) 0.63185(9) 0.67810(6) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.6510(2) 0.93909(14) 0.51531(9) 0.0432(8) Uani 1 1 d . . . . .
H9A H 0.692089 0.920017 0.503119 0.065 Uiso 1 1 calc R U . . .
H9B H 0.668783 0.957086 0.538818 0.065 Uiso 1 1 calc R U . . .
H9C H 0.630259 0.967838 0.498141 0.065 Uiso 1 1 calc R U . . .
N10 N 0.55344(11) 0.65199(9) 0.65481(6) 0.0189(4) Uani 1 1 d . . . . .
C10 C 0.6231(3) 0.85262(19) 0.55300(11) 0.0789(18) Uani 1 1 d . . . . .
H10G H 0.587534 0.821929 0.556280 0.118 Uiso 1 1 calc R U . . .
H10H H 0.632744 0.871189 0.577449 0.118 Uiso 1 1 calc R U . . .
H10I H 0.669225 0.837214 0.543460 0.118 Uiso 1 1 calc R U . . .
N11 N 0.51752(12) 0.40860(9) 0.61482(6) 0.0241(4) Uani 1 1 d . . . . .
C11 C 0.45042(17) 1.05389(12) 0.48598(8) 0.0325(6) Uani 1 1 d . . . . .
N12 N 0.43625(12) 0.42174(9) 0.65728(6) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.37366(17) 1.04426(12) 0.48810(9) 0.0343(7) Uani 1 1 d . . . . .
C13 C 0.3347(2) 1.07377(15) 0.51520(11) 0.0481(9) Uani 1 1 d . . . . .
H13 H 0.283145 1.067530 0.517107 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3689(2) 1.11174(18) 0.53930(12) 0.0601(12) Uani 1 1 d . . . . .
H14 H 0.340794 1.132830 0.556746 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4446(2) 1.11899(17) 0.53794(11) 0.0556(11) Uani 1 1 d . . . . .
H15 H 0.468042 1.144274 0.555317 0.067 Uiso 1 1 calc R U . . .
C16 C 0.48733(19) 1.09051(15) 0.51200(10) 0.0435(8) Uani 1 1 d . . . . .
C17 C 0.5704(2) 1.09959(17) 0.51453(10) 0.0492(9) Uani 1 1 d . . . . .
H17 H 0.593448 1.078363 0.493350 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5905(2) 1.16287(18) 0.51055(12) 0.0639(13) Uani 1 1 d . . . . .
H18A H 0.570381 1.184056 0.531797 0.096 Uiso 1 1 calc R U . . .
H18B H 0.569622 1.177512 0.486624 0.096 Uiso 1 1 calc R U . . .
H18C H 0.644341 1.167053 0.510719 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6023(2) 1.0771(2) 0.55206(12) 0.0643(12) Uani 1 1 d . . . . .
H19A H 0.584818 1.100348 0.572983 0.096 Uiso 1 1 calc R U . . .
H19B H 0.656358 1.078516 0.551686 0.096 Uiso 1 1 calc R U . . .
H19C H 0.586335 1.037982 0.555601 0.096 Uiso 1 1 calc R U . . .
C20 C 0.33251(15) 1.00530(12) 0.46078(9) 0.0312(6) Uani 1 1 d . . . . .
H20 H 0.368321 0.976258 0.452034 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3057(2) 1.03832(14) 0.42605(11) 0.0432(7) Uani 1 1 d . . . . .
H21A H 0.271992 1.068216 0.433892 0.065 Uiso 1 1 calc R U . . .
H21B H 0.279852 1.012806 0.408361 0.065 Uiso 1 1 calc R U . . .
H21C H 0.348098 1.055188 0.413560 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2693(2) 0.97414(15) 0.47985(11) 0.0458(8) Uani 1 1 d . . . . .
H22A H 0.287150 0.958042 0.503971 0.069 Uiso 1 1 calc R U . . .
H22B H 0.251174 0.943788 0.463194 0.069 Uiso 1 1 calc R U . . .
H22C H 0.229043 1.000664 0.484587 0.069 Uiso 1 1 calc R U . . .
C23 C 0.53347(14) 1.05169(11) 0.43118(7) 0.0230(5) Uani 1 1 d . . . . .
C24 C 0.53864(15) 1.11255(11) 0.42329(8) 0.0271(6) Uani 1 1 d . . . . .
C25 C 0.47668(17) 1.14698(12) 0.42460(11) 0.0381(7) Uani 1 1 d . . . . .
H25 H 0.430952 1.131780 0.432350 0.046 Uiso 1 1 calc R U . . .
C26 C 0.48140(18) 1.20349(13) 0.41464(12) 0.0458(9) Uani 1 1 d . . . . .
H26 H 0.438301 1.226263 0.415131 0.055 Uiso 1 1 calc R U . . .
C27 C 0.54791(17) 1.22770(12) 0.40390(10) 0.0366(7) Uani 1 1 d . . . . .
C28 C 0.60995(15) 1.19294(12) 0.40375(8) 0.0291(6) Uani 1 1 d . . . . .
H28 H 0.656197 1.208482 0.397130 0.035 Uiso 1 1 calc R U . . .
C29 C 0.60568(15) 1.13618(11) 0.41305(8) 0.0255(5) Uani 1 1 d . . . . .
H29 H 0.648674 1.113294 0.412444 0.031 Uiso 1 1 calc R U . . .
C30 C 0.55606(18) 1.28911(13) 0.39134(12) 0.0464(9) Uani 1 1 d . . . . .
C31 C 0.4838(3) 1.32125(16) 0.3931(2) 0.097(2) Uani 1 1 d . U . . .
H31A H 0.467078 1.321898 0.419331 0.146 Uiso 1 1 calc R U . . .
H31B H 0.446472 1.302601 0.376891 0.146 Uiso 1 1 calc R U . . .
H31C H 0.491073 1.360011 0.384257 0.146 Uiso 1 1 calc R U . . .
C32 C 0.6146(2) 1.31829(16) 0.41679(14) 0.0607(11) Uani 1 1 d . . . . .
H32A H 0.621112 1.357316 0.408311 0.091 Uiso 1 1 calc R U . . .
H32B H 0.661511 1.298006 0.415179 0.091 Uiso 1 1 calc R U . . .
H32C H 0.598406 1.318143 0.443101 0.091 Uiso 1 1 calc R U . . .
C33 C 0.5840(3) 1.29077(17) 0.35012(13) 0.0598(10) Uani 1 1 d . . . . .
H33A H 0.546861 1.273890 0.332947 0.090 Uiso 1 1 calc R U . . .
H33B H 0.630203 1.269455 0.348719 0.090 Uiso 1 1 calc R U . . .
H33C H 0.592648 1.330019 0.342668 0.090 Uiso 1 1 calc R U . . .
C34 C 0.61636(13) 1.01606(10) 0.38146(7) 0.0194(5) Uani 1 1 d . . . . .
C35 C 0.59121(14) 1.03960(10) 0.34684(7) 0.0230(5) Uani 1 1 d . . . . .
C36 C 0.64260(17) 1.04636(12) 0.31831(8) 0.0296(6) Uani 1 1 d . . . . .
H36 H 0.627268 1.063091 0.294935 0.035 Uiso 1 1 calc R U . . .
C37 C 0.71521(17) 1.02935(13) 0.32320(8) 0.0341(6) Uani 1 1 d . . . . .
H37 H 0.749223 1.034867 0.303466 0.041 Uiso 1 1 calc R U . . .
C38 C 0.73814(15) 1.00433(12) 0.35684(9) 0.0305(6) Uani 1 1 d . . . . .
H38 H 0.787721 0.991783 0.359825 0.037 Uiso 1 1 calc R U . . .
C39 C 0.68958(14) 0.99724(11) 0.38644(7) 0.0224(5) Uani 1 1 d . . . . .
C40 C 0.71734(14) 0.97280(11) 0.42427(8) 0.0268(5) Uani 1 1 d . . . . .
H40 H 0.674362 0.954830 0.436794 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7455(2) 1.02013(14) 0.45000(9) 0.0409(7) Uani 1 1 d . . . . .
H41A H 0.762691 1.004255 0.474313 0.061 Uiso 1 1 calc R U . . .
H41B H 0.705513 1.047021 0.454341 0.061 Uiso 1 1 calc R U . . .
H41C H 0.786453 1.039573 0.437911 0.061 Uiso 1 1 calc R U . . .
C42 C 0.77632(18) 0.92776(14) 0.41984(11) 0.0425(8) Uani 1 1 d . . . . .
H42A H 0.759017 0.899492 0.401390 0.064 Uiso 1 1 calc R U . . .
H42B H 0.786251 0.909502 0.444374 0.064 Uiso 1 1 calc R U . . .
H42C H 0.821688 0.945274 0.410910 0.064 Uiso 1 1 calc R U . . .
C43 C 0.51146(15) 1.05628(12) 0.33812(8) 0.0285(6) Uani 1 1 d . . . . .
H43 H 0.482905 1.051838 0.361837 0.034 Uiso 1 1 calc R U . . .
C44 C 0.47798(18) 1.01686(14) 0.30799(9) 0.0381(7) Uani 1 1 d . . . . .
H44A H 0.508071 1.017865 0.285288 0.057 Uiso 1 1 calc R U . . .
H44B H 0.427655 1.029183 0.301422 0.057 Uiso 1 1 calc R U . . .
H44C H 0.476740 0.978263 0.317939 0.057 Uiso 1 1 calc R U . . .
C45 C 0.50458(18) 1.11788(13) 0.32501(10) 0.0392(7) Uani 1 1 d . . . . .
H45A H 0.526769 1.142757 0.344341 0.059 Uiso 1 1 calc R U . . .
H45B H 0.452335 1.127510 0.321228 0.059 Uiso 1 1 calc R U . . .
H45C H 0.530247 1.122708 0.301089 0.059 Uiso 1 1 calc R U . . .
C46 C 0.63526(14) 0.79865(11) 0.38654(8) 0.0257(5) Uani 1 1 d . . . . .
C47 C 0.69296(15) 0.77424(12) 0.40842(10) 0.0352(7) Uani 1 1 d . . . . .
C48 C 0.76341(17) 0.77510(14) 0.39236(14) 0.0510(10) Uani 1 1 d . . . . .
H48 H 0.803381 0.758035 0.405998 0.061 Uiso 1 1 calc R U . . .
C49 C 0.77677(18) 0.79934(15) 0.35809(14) 0.0550(11) Uani 1 1 d . . . . .
H49 H 0.825125 0.798976 0.348299 0.066 Uiso 1 1 calc R U . . .
C50 C 0.72002(18) 0.82418(14) 0.33794(11) 0.0432(8) Uani 1 1 d . . . . .
H50 H 0.729717 0.841648 0.314330 0.052 Uiso 1 1 calc R U . . .
C51 C 0.64774(15) 0.82438(11) 0.35143(9) 0.0287(6) Uani 1 1 d . . . . .
C52 C 0.58513(16) 0.84757(11) 0.32703(8) 0.0278(6) Uani 1 1 d . . . . .
H52 H 0.546885 0.862303 0.344434 0.033 Uiso 1 1 calc R U . . .
C53 C 0.5500(2) 0.79961(13) 0.30398(9) 0.0408(7) Uani 1 1 d . . . . .
H53A H 0.586912 0.782876 0.287554 0.061 Uiso 1 1 calc R U . . .
H53B H 0.508924 0.814460 0.288353 0.061 Uiso 1 1 calc R U . . .
H53C H 0.531484 0.770742 0.321228 0.061 Uiso 1 1 calc R U . . .
C54 C 0.6071(2) 0.89585(14) 0.30126(10) 0.0464(8) Uani 1 1 d . . . . .
H54A H 0.630595 0.925761 0.316482 0.070 Uiso 1 1 calc R U . . .
H54B H 0.563042 0.910902 0.288153 0.070 Uiso 1 1 calc R U . . .
H54C H 0.641833 0.882023 0.282531 0.070 Uiso 1 1 calc R U . . .
C55 C 0.68530(18) 0.74898(14) 0.44729(11) 0.0441(8) Uani 1 1 d . . . . .
H55 H 0.632202 0.750838 0.454236 0.053 Uiso 1 1 calc R U . . .
C56 C 0.7310(2) 0.78237(17) 0.47691(14) 0.0605(12) Uani 1 1 d . . . . .
H56A H 0.782526 0.783990 0.469207 0.091 Uiso 1 1 calc R U . . .
H56B H 0.728261 0.763649 0.501612 0.091 Uiso 1 1 calc R U . . .
H56C H 0.711314 0.820763 0.478796 0.091 Uiso 1 1 calc R U . . .
C57 C 0.7097(2) 0.68623(15) 0.44761(15) 0.0596(12) Uani 1 1 d . . . . .
H57A H 0.681160 0.665334 0.428278 0.089 Uiso 1 1 calc R U . . .
H57B H 0.701063 0.669885 0.472636 0.089 Uiso 1 1 calc R U . . .
H57C H 0.762365 0.683821 0.442114 0.089 Uiso 1 1 calc R U . . .
C58 C 0.51817(13) 0.75657(10) 0.40955(7) 0.0191(5) Uani 1 1 d . . . . .
C59 C 0.53475(14) 0.69591(11) 0.40686(8) 0.0230(5) Uani 1 1 d . . . . .
C60 C 0.51425(15) 0.65956(11) 0.43599(8) 0.0262(5) Uani 1 1 d . . . . .
H60 H 0.493336 0.674304 0.458357 0.031 Uiso 1 1 calc R U . . .
C61 C 0.52458(15) 0.60192(12) 0.43209(9) 0.0299(6) Uani 1 1 d . . . . .
H61 H 0.511548 0.577563 0.452248 0.036 Uiso 1 1 calc R U . . .
C62 C 0.55377(14) 0.57868(11) 0.39916(9) 0.0305(6) Uani 1 1 d . . . . .
C63 C 0.57734(15) 0.61572(12) 0.37116(9) 0.0318(6) Uani 1 1 d . . . . .
H63 H 0.599773 0.601140 0.349152 0.038 Uiso 1 1 calc R U . . .
C64 C 0.56839(14) 0.67371(11) 0.37508(8) 0.0272(5) Uani 1 1 d . . . . .
H64 H 0.585348 0.698359 0.355916 0.033 Uiso 1 1 calc R U . . .
C65 C 0.55361(17) 0.51433(12) 0.39369(11) 0.0411(8) Uani 1 1 d . . . . .
C66 C 0.4734(2) 0.49657(18) 0.3874(2) 0.100(2) Uani 1 1 d . U . . .
H66A H 0.471149 0.456032 0.382003 0.149 Uiso 1 1 calc R U . . .
H66B H 0.451751 0.517586 0.365962 0.149 Uiso 1 1 calc R U . . .
H66C H 0.445655 0.504665 0.410315 0.149 Uiso 1 1 calc R U . . .
C67 C 0.5879(4) 0.48654(18) 0.42866(17) 0.0842(16) Uani 1 1 d . . . . .
H67A H 0.557671 0.494612 0.450674 0.126 Uiso 1 1 calc R U . . .
H67B H 0.637798 0.501410 0.433157 0.126 Uiso 1 1 calc R U . . .
H67C H 0.590360 0.445643 0.424732 0.126 Uiso 1 1 calc R U . . .
C68 C 0.5958(3) 0.49632(16) 0.35936(17) 0.0760(15) Uani 1 1 d . . . . .
H68A H 0.646683 0.510047 0.361689 0.114 Uiso 1 1 calc R U . . .
H68B H 0.572145 0.512177 0.336448 0.114 Uiso 1 1 calc R U . . .
H68C H 0.595867 0.455039 0.357650 0.114 Uiso 1 1 calc R U . . .
C69 C 0.39218(13) 0.74815(10) 0.43424(7) 0.0188(5) Uani 1 1 d . . . . .
C70 C 0.36822(14) 0.75368(11) 0.47171(7) 0.0213(5) Uani 1 1 d . . . . .
C71 C 0.30934(14) 0.72042(11) 0.48316(7) 0.0251(5) Uani 1 1 d . . . . .
H71 H 0.292121 0.724241 0.508260 0.030 Uiso 1 1 calc R U . . .
C72 C 0.27559(15) 0.68227(12) 0.45907(8) 0.0281(6) Uani 1 1 d . . . . .
H72 H 0.237141 0.658736 0.467815 0.034 Uiso 1 1 calc R U . . .
C73 C 0.29807(14) 0.67844(11) 0.42196(7) 0.0238(5) Uani 1 1 d . . . . .
H73 H 0.274196 0.652337 0.405302 0.029 Uiso 1 1 calc R U . . .
C74 C 0.35494(13) 0.71196(10) 0.40840(7) 0.0196(5) Uani 1 1 d . . . . .
C75 C 0.37144(14) 0.70565(11) 0.36652(7) 0.0233(5) Uani 1 1 d . . . . .
H75 H 0.415238 0.729557 0.360773 0.028 Uiso 1 1 calc R U . . .
C76 C 0.30579(16) 0.72554(12) 0.34147(8) 0.0292(6) Uani 1 1 d . . . . .
H76A H 0.263292 0.700884 0.345521 0.044 Uiso 1 1 calc R U . . .
H76B H 0.319252 0.724002 0.314746 0.044 Uiso 1 1 calc R U . . .
H76C H 0.292991 0.764399 0.348185 0.044 Uiso 1 1 calc R U . . .
C77 C 0.38951(16) 0.64411(12) 0.35666(8) 0.0293(6) Uani 1 1 d . . . . .
H77A H 0.422364 0.628219 0.376392 0.044 Uiso 1 1 calc R U . . .
H77B H 0.413924 0.642780 0.332186 0.044 Uiso 1 1 calc R U . . .
H77C H 0.343775 0.622088 0.355107 0.044 Uiso 1 1 calc R U . . .
C78 C 0.3944(9) 0.7985(6) 0.4987(3) 0.025(3) Uani 0.469(11) 1 d D U P A 1
H78 H 0.447219 0.805848 0.492771 0.030 Uiso 0.469(11) 1 calc R U P A 1
C79 C 0.3545(4) 0.8544(3) 0.4935(2) 0.0290(17) Uani 0.469(11) 1 d D . P A 1
H79A H 0.360863 0.868070 0.467569 0.043 Uiso 0.469(11) 1 calc R U P A 1
H79B H 0.374940 0.882108 0.511541 0.043 Uiso 0.469(11) 1 calc R U P A 1
H79C H 0.301785 0.849191 0.498077 0.043 Uiso 0.469(11) 1 calc R U P A 1
C80 C 0.3936(5) 0.7814(3) 0.54043(17) 0.041(2) Uani 0.469(11) 1 d D . P A 1
H80A H 0.342667 0.781147 0.549090 0.061 Uiso 0.469(11) 1 calc R U P A 1
H80B H 0.422728 0.808478 0.555564 0.061 Uiso 0.469(11) 1 calc R U P A 1
H80C H 0.414980 0.743634 0.543414 0.061 Uiso 0.469(11) 1 calc R U P A 1
C81 C 0.4203(2) 0.54158(13) 0.54942(8) 0.0396(8) Uani 1 1 d . . . . .
C82 C 0.3900(3) 0.58558(16) 0.52101(10) 0.0591(12) Uani 1 1 d . . . . .
H82A H 0.345885 0.603371 0.531249 0.089 Uiso 1 1 calc R U . . .
H82B H 0.377040 0.566969 0.496933 0.089 Uiso 1 1 calc R U . . .
H82C H 0.427596 0.614429 0.516746 0.089 Uiso 1 1 calc R U . . .
C83 C 0.3597(2) 0.49871(14) 0.55734(9) 0.0407(8) Uani 1 1 d . . . . .
H83A H 0.379704 0.468703 0.573725 0.061 Uiso 1 1 calc R U . . .
H83B H 0.341539 0.482355 0.533361 0.061 Uiso 1 1 calc R U . . .
H83C H 0.319012 0.517574 0.570026 0.061 Uiso 1 1 calc R U . . .
C84 C 0.4871(2) 0.51280(15) 0.53249(8) 0.0460(9) Uani 1 1 d . . . . .
H84A H 0.523998 0.541317 0.526192 0.069 Uiso 1 1 calc R U . . .
H84B H 0.471740 0.492422 0.509437 0.069 Uiso 1 1 calc R U . . .
H84C H 0.508511 0.486158 0.550946 0.069 Uiso 1 1 calc R U . . .
C85 C 0.47133(15) 0.54676(11) 0.61324(7) 0.0235(5) Uani 1 1 d . . . . .
C86 C 0.55443(13) 0.51266(10) 0.67252(7) 0.0186(5) Uani 1 1 d . . . . .
C87 C 0.65329(14) 0.52177(11) 0.71917(7) 0.0239(5) Uani 1 1 d . . . . .
C88 C 0.69695(16) 0.48069(13) 0.74476(9) 0.0328(6) Uani 1 1 d . . . . .
H88A H 0.664011 0.464216 0.763398 0.049 Uiso 1 1 calc R U . . .
H88B H 0.737022 0.501027 0.757976 0.049 Uiso 1 1 calc R U . . .
H88C H 0.717722 0.450572 0.729240 0.049 Uiso 1 1 calc R U . . .
C89 C 0.70737(15) 0.55134(12) 0.69280(8) 0.0292(6) Uani 1 1 d . . . . .
H89A H 0.730099 0.523302 0.676330 0.044 Uiso 1 1 calc R U . . .
H89B H 0.745849 0.570353 0.708063 0.044 Uiso 1 1 calc R U . . .
H89C H 0.680663 0.579225 0.677207 0.044 Uiso 1 1 calc R U . . .
C90 C 0.61452(15) 0.56475(11) 0.74412(7) 0.0260(5) Uani 1 1 d . . . . .
H90A H 0.586254 0.591137 0.728045 0.039 Uiso 1 1 calc R U . . .
H90B H 0.651411 0.585639 0.759279 0.039 Uiso 1 1 calc R U . . .
H90C H 0.581025 0.545033 0.761032 0.039 Uiso 1 1 calc R U . . .
C91 C 0.37276(14) 0.63378(11) 0.68952(8) 0.0242(5) Uani 1 1 d . . . . .
C92 C 0.35629(15) 0.60853(11) 0.72448(8) 0.0255(5) Uani 1 1 d . . . . .
C93 C 0.28367(16) 0.60933(13) 0.73637(9) 0.0356(7) Uani 1 1 d . . . . .
H93 H 0.271621 0.592056 0.759728 0.043 Uiso 1 1 calc R U . . .
C94 C 0.22899(17) 0.63493(15) 0.71459(12) 0.0461(8) Uani 1 1 d . . . . .
H94 H 0.179781 0.635810 0.723245 0.055 Uiso 1 1 calc R U . . .
C95 C 0.24545(17) 0.65920(14) 0.68039(11) 0.0421(8) Uani 1 1 d . . . . .
H95 H 0.207252 0.676774 0.665731 0.051 Uiso 1 1 calc R U . . .
C96 C 0.31693(15) 0.65853(12) 0.66681(9) 0.0315(6) Uani 1 1 d . . . . .
C97 C 0.32787(17) 0.68400(13) 0.62746(10) 0.0371(7) Uani 1 1 d . . . . .
H97 H 0.381329 0.681188 0.621347 0.045 Uiso 1 1 calc R U . . .
C98 C 0.2830(2) 0.65088(17) 0.59746(11) 0.0510(9) Uani 1 1 d . . . . .
H98A H 0.298169 0.611182 0.598008 0.076 Uiso 1 1 calc R U . . .
H98B H 0.291780 0.666706 0.572299 0.076 Uiso 1 1 calc R U . . .
H98C H 0.230351 0.653590 0.602912 0.076 Uiso 1 1 calc R U . . .
C99 C 0.30554(19) 0.74658(16) 0.62682(13) 0.0544(10) Uani 1 1 d . . . . .
H99A H 0.252995 0.749980 0.632335 0.082 Uiso 1 1 calc R U . . .
H99B H 0.314618 0.762445 0.601704 0.082 Uiso 1 1 calc R U . . .
H99C H 0.334761 0.767208 0.646026 0.082 Uiso 1 1 calc R U . . .
C100 C 0.41642(15) 0.58309(11) 0.74993(7) 0.0258(5) Uani 1 1 d . . . . .
H100 H 0.455428 0.567773 0.733211 0.031 Uiso 1 1 calc R U . . .
C101 C 0.38929(18) 0.53456(14) 0.77446(9) 0.0370(7) Uani 1 1 d . . . . .
H10A H 0.356095 0.549314 0.793608 0.055 Uiso 1 1 calc R U . . .
H10B H 0.431608 0.516114 0.787064 0.055 Uiso 1 1 calc R U . . .
H10C H 0.362752 0.507113 0.758427 0.055 Uiso 1 1 calc R U . . .
C102 C 0.45198(19) 0.62916(14) 0.77484(9) 0.0396(7) Uani 1 1 d . . . . .
H10D H 0.472825 0.658450 0.758668 0.059 Uiso 1 1 calc R U . . .
H10E H 0.491311 0.612567 0.790818 0.059 Uiso 1 1 calc R U . . .
H10F H 0.414537 0.645910 0.790966 0.059 Uiso 1 1 calc R U . . .
C103 C 0.49139(14) 0.67456(10) 0.66853(7) 0.0205(5) Uani 1 1 d . . . . .
C104 C 0.47557(14) 0.73550(11) 0.67117(8) 0.0233(5) Uani 1 1 d . . . . .
C105 C 0.44051(15) 0.75831(12) 0.70232(9) 0.0304(6) Uani 1 1 d . . . . .
H105 H 0.423208 0.734216 0.721712 0.036 Uiso 1 1 calc R U . . .
C106 C 0.43082(16) 0.81622(12) 0.70506(9) 0.0336(6) Uani 1 1 d . . . . .
H106 H 0.406990 0.831294 0.726511 0.040 Uiso 1 1 calc R U . . .
C107 C 0.45530(15) 0.85298(12) 0.67697(9) 0.0308(6) Uani 1 1 d . . . . .
C108 C 0.48646(15) 0.82917(12) 0.64511(9) 0.0296(6) Uani 1 1 d . . . . .
H108 H 0.500726 0.853013 0.624912 0.036 Uiso 1 1 calc R U . . .
C109 C 0.49720(15) 0.77147(11) 0.64210(8) 0.0257(5) Uani 1 1 d . . . . .
H109 H 0.519365 0.756316 0.620195 0.031 Uiso 1 1 calc R U . . .
C110 C 0.45299(17) 0.91711(12) 0.68193(10) 0.0373(7) Uani 1 1 d . . . . .
C111 C 0.3949(2) 0.93558(15) 0.70939(14) 0.0552(10) Uani 1 1 d . . . . .
H11A H 0.394904 0.976846 0.711294 0.083 Uiso 1 1 calc R U . . .
H11B H 0.405838 0.919216 0.734421 0.083 Uiso 1 1 calc R U . . .
H11C H 0.346266 0.922651 0.700245 0.083 Uiso 1 1 calc R U . . .
C112 C 0.5277(2) 0.93511(16) 0.69891(18) 0.0706(14) Uani 1 1 d . . . . .
H11D H 0.566054 0.929163 0.680237 0.106 Uiso 1 1 calc R U . . .
H11E H 0.538945 0.912565 0.721618 0.106 Uiso 1 1 calc R U . . .
H11F H 0.525900 0.975158 0.705779 0.106 Uiso 1 1 calc R U . . .
C113 C 0.4371(4) 0.94567(18) 0.64432(14) 0.092(2) Uani 1 1 d . U . . .
H11G H 0.395288 0.926968 0.631428 0.138 Uiso 1 1 calc R U . . .
H11H H 0.480686 0.943125 0.628502 0.138 Uiso 1 1 calc R U . . .
H11I H 0.425030 0.985434 0.648616 0.138 Uiso 1 1 calc R U . . .
C114 C 0.61737(13) 0.68420(10) 0.64455(7) 0.0190(5) Uani 1 1 d . . . . .
C115 C 0.65296(13) 0.72015(10) 0.67113(7) 0.0217(5) Uani 1 1 d . . . . .
C116 C 0.70700(15) 0.75683(12) 0.65768(8) 0.0285(6) Uani 1 1 d . . . . .
H116 H 0.729802 0.782959 0.674707 0.034 Uiso 1 1 calc R U . . .
C117 C 0.72790(16) 0.75599(12) 0.62043(8) 0.0312(6) Uani 1 1 d . . . . .
H117 H 0.763883 0.781862 0.611843 0.037 Uiso 1 1 calc R U . . .
C118 C 0.69646(15) 0.71749(12) 0.59565(8) 0.0273(5) Uani 1 1 d . . . . .
H118 H 0.713313 0.715566 0.570387 0.033 Uiso 1 1 calc R U . . .
C119 C 0.64062(14) 0.68140(11) 0.60680(7) 0.0224(5) Uani 1 1 d . . . . .
C120 C 0.6122(11) 0.6357(7) 0.5779(3) 0.023(2) Uani 0.586(12) 1 d D . P B 1
H120 H 0.559486 0.626999 0.583207 0.028 Uiso 0.586(12) 1 calc R U P B 1
C121 C 0.6175(4) 0.6559(3) 0.53702(14) 0.0394(19) Uani 0.586(12) 1 d D . P B 1
H12A H 0.598100 0.694398 0.534902 0.059 Uiso 0.586(12) 1 calc R U P B 1
H12B H 0.588529 0.630798 0.520321 0.059 Uiso 0.586(12) 1 calc R U P B 1
H12C H 0.669199 0.655430 0.529543 0.059 Uiso 0.586(12) 1 calc R U P B 1
C122 C 0.6579(4) 0.5821(3) 0.58355(18) 0.0319(15) Uani 0.586(12) 1 d D . P B 1
H12D H 0.709815 0.590243 0.578568 0.048 Uiso 0.586(12) 1 calc R U P B 1
H12E H 0.639832 0.552911 0.565974 0.048 Uiso 0.586(12) 1 calc R U P B 1
H12F H 0.653493 0.568774 0.609694 0.048 Uiso 0.586(12) 1 calc R U P B 1
C123 C 0.63831(15) 0.72154(11) 0.71345(7) 0.0257(5) Uani 1 1 d . . . . .
H123 H 0.595608 0.696133 0.718498 0.031 Uiso 1 1 calc R U . . .
C124 C 0.61947(17) 0.78106(12) 0.72756(9) 0.0341(6) Uani 1 1 d . . . . .
H1 H 0.663475 0.805011 0.726652 0.051 Uiso 1 1 calc R U . . .
H2 H 0.602649 0.778895 0.753714 0.051 Uiso 1 1 calc R U . . .
H3 H 0.580275 0.797245 0.711299 0.051 Uiso 1 1 calc R U . . .
C125 C 0.70601(17) 0.69969(13) 0.73614(8) 0.0338(6) Uani 1 1 d . . . . .
H4 H 0.718379 0.661627 0.727482 0.051 Uiso 1 1 calc R U . . .
H5 H 0.694822 0.698605 0.763177 0.051 Uiso 1 1 calc R U . . .
H6 H 0.747980 0.724928 0.732219 0.051 Uiso 1 1 calc R U . . .
C126 C 0.55629(17) 0.38265(12) 0.58428(8) 0.0313(6) Uani 1 1 d . . . . .
C127 C 0.5191(2) 0.34872(14) 0.55711(9) 0.0416(8) Uani 1 1 d . . . . .
C128 C 0.5618(2) 0.32223(19) 0.52970(11) 0.0592(12) Uani 1 1 d . . . . .
H128 H 0.538119 0.298319 0.511523 0.071 Uiso 1 1 calc R U . . .
C129 C 0.6367(2) 0.3298(2) 0.52833(13) 0.0695(14) Uani 1 1 d . . . . .
H129 H 0.664324 0.310665 0.509731 0.083 Uiso 1 1 calc R U . . .
C130 C 0.6719(2) 0.36523(18) 0.55402(11) 0.0544(10) Uani 1 1 d . . . . .
H130 H 0.723492 0.371242 0.552366 0.065 Uiso 1 1 calc R U . . .
C131 C 0.63293(18) 0.39243(14) 0.58239(9) 0.0364(7) Uani 1 1 d . . . . .
C132 C 0.67430(16) 0.42871(12) 0.61138(8) 0.0291(6) Uani 1 1 d . . . . .
H132 H 0.639674 0.458565 0.620181 0.035 Uiso 1 1 calc R U . . .
C133 C 0.69745(19) 0.39356(14) 0.64554(10) 0.0412(7) Uani 1 1 d . . . . .
H13D H 0.653602 0.377223 0.656991 0.062 Uiso 1 1 calc R U . . .
H13E H 0.723399 0.417532 0.664169 0.062 Uiso 1 1 calc R U . . .
H13F H 0.730310 0.363192 0.637542 0.062 Uiso 1 1 calc R U . . .
C134 C 0.7414(2) 0.45835(15) 0.59451(11) 0.0464(9) Uani 1 1 d . . . . .
H13G H 0.780430 0.430573 0.590243 0.070 Uiso 1 1 calc R U . . .
H13H H 0.759809 0.487318 0.612194 0.070 Uiso 1 1 calc R U . . .
H13I H 0.726903 0.476052 0.570353 0.070 Uiso 1 1 calc R U . . .
C135 C 0.43565(19) 0.34039(14) 0.55404(9) 0.0411(8) Uani 1 1 d . . . . .
H135 H 0.412758 0.361274 0.575400 0.049 Uiso 1 1 calc R U . . .
C136 C 0.4043(2) 0.36416(17) 0.51694(10) 0.0547(10) Uani 1 1 d . . . . .
H13J H 0.421256 0.403133 0.513846 0.082 Uiso 1 1 calc R U . . .
H13K H 0.350282 0.363474 0.517347 0.082 Uiso 1 1 calc R U . . .
H13L H 0.421227 0.341203 0.495739 0.082 Uiso 1 1 calc R U . . .
C137 C 0.4139(2) 0.27779(15) 0.55715(10) 0.0479(9) Uani 1 1 d . . . . .
H13A H 0.433206 0.256931 0.535548 0.072 Uiso 1 1 calc R U . . .
H13B H 0.359998 0.274506 0.557092 0.072 Uiso 1 1 calc R U . . .
H13C H 0.434638 0.262068 0.580808 0.072 Uiso 1 1 calc R U . . .
C138 C 0.47253(14) 0.38155(11) 0.63871(7) 0.0221(5) Uani 1 1 d . . . . .
C139 C 0.46791(15) 0.32026(11) 0.64499(8) 0.0255(5) Uani 1 1 d . . . . .
C140 C 0.53002(17) 0.28637(12) 0.64228(10) 0.0355(7) Uani 1 1 d . . . . .
H140 H 0.575588 0.302339 0.634957 0.043 Uiso 1 1 calc R U . . .
C141 C 0.52549(18) 0.22893(13) 0.65031(11) 0.0410(7) Uani 1 1 d . . . . .
H141 H 0.568529 0.206295 0.648532 0.049 Uiso 1 1 calc R U . . .
C142 C 0.45982(17) 0.20376(12) 0.66084(9) 0.0343(6) Uani 1 1 d . . . . .
C143 C 0.39768(16) 0.23856(12) 0.66276(8) 0.0304(6) Uani 1 1 d . . . . .
H143 H 0.351760 0.222475 0.669405 0.036 Uiso 1 1 calc R U . . .
C144 C 0.40131(15) 0.29561(11) 0.65525(8) 0.0260(5) Uani 1 1 d . . . . .
H144 H 0.358296 0.318254 0.657075 0.031 Uiso 1 1 calc R U . . .
C145 C 0.4528(2) 0.14124(13) 0.67161(11) 0.0432(8) Uani 1 1 d . . . . .
C146 C 0.3907(3) 0.11406(15) 0.64824(14) 0.0608(11) Uani 1 1 d . . . . .
H14A H 0.344912 0.135150 0.651777 0.091 Uiso 1 1 calc R U . . .
H14B H 0.384087 0.074952 0.656542 0.091 Uiso 1 1 calc R U . . .
H14C H 0.403220 0.114558 0.621365 0.091 Uiso 1 1 calc R U . . .
C147 C 0.4304(4) 0.13782(18) 0.71289(14) 0.093(2) Uani 1 1 d . . . . .
H14D H 0.385959 0.160522 0.716468 0.139 Uiso 1 1 calc R U . . .
H14E H 0.470591 0.152300 0.729276 0.139 Uiso 1 1 calc R U . . .
H14F H 0.420367 0.098438 0.719493 0.139 Uiso 1 1 calc R U . . .
C148 C 0.5227(3) 0.10889(17) 0.6629(2) 0.0858(18) Uani 1 1 d . U . . .
H14G H 0.517519 0.069604 0.671122 0.129 Uiso 1 1 calc R U . . .
H14H H 0.564795 0.126210 0.676485 0.129 Uiso 1 1 calc R U . . .
H14I H 0.530970 0.109987 0.635580 0.129 Uiso 1 1 calc R U . . .
C149 C 0.38817(14) 0.41365(10) 0.68845(7) 0.0197(5) Uani 1 1 d . . . . .
C150 C 0.31424(14) 0.43205(10) 0.68312(7) 0.0227(5) Uani 1 1 d . . . . .
C151 C 0.26435(15) 0.41891(12) 0.71139(8) 0.0310(6) Uani 1 1 d . . . . .
H151 H 0.214363 0.430505 0.708442 0.037 Uiso 1 1 calc R U . . .
C152 C 0.28613(16) 0.38954(13) 0.74338(8) 0.0332(6) Uani 1 1 d . . . . .
H152 H 0.250927 0.379526 0.761724 0.040 Uiso 1 1 calc R U . . .
C153 C 0.35904(17) 0.37468(13) 0.74875(8) 0.0304(6) Uani 1 1 d . . . . .
H153 H 0.373598 0.355284 0.771297 0.037 Uiso 1 1 calc R U . . .
C154 C 0.41229(15) 0.38726(11) 0.72205(7) 0.0234(5) Uani 1 1 d . . . . .
C155 C 0.49246(16) 0.37301(12) 0.73157(8) 0.0299(6) Uani 1 1 d . . . . .
H155 H 0.522562 0.381154 0.708819 0.036 Uiso 1 1 calc R U . . .
C156 C 0.5032(2) 0.31094(14) 0.74241(10) 0.0442(8) Uani 1 1 d . . . . .
H15D H 0.478941 0.303438 0.766423 0.066 Uiso 1 1 calc R U . . .
H15E H 0.556026 0.302767 0.745256 0.066 Uiso 1 1 calc R U . . .
H15F H 0.481440 0.286889 0.722478 0.066 Uiso 1 1 calc R U . . .
C157 C 0.52004(18) 0.41062(14) 0.76427(8) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.516392 0.450318 0.756649 0.056 Uiso 1 1 calc R U . . .
H15B H 0.571610 0.401423 0.770578 0.056 Uiso 1 1 calc R U . . .
H15C H 0.489777 0.404192 0.786508 0.056 Uiso 1 1 calc R U . . .
C158 C 0.28822(16) 0.46077(12) 0.64696(9) 0.0323(6) Uani 1 1 d . . . . .
H158 H 0.331853 0.480045 0.635952 0.039 Uiso 1 1 calc R U . . .
C159 C 0.2294(2) 0.50541(18) 0.65287(14) 0.0592(11) Uani 1 1 d . . . . .
H15G H 0.183831 0.487241 0.661014 0.089 Uiso 1 1 calc R U . . .
H15H H 0.219742 0.525646 0.629019 0.089 Uiso 1 1 calc R U . . .
H15I H 0.246546 0.532119 0.672377 0.089 Uiso 1 1 calc R U . . .
C160 C 0.2618(2) 0.41566(16) 0.61839(10) 0.0532(10) Uani 1 1 d . . . . .
H16A H 0.302702 0.390203 0.612836 0.080 Uiso 1 1 calc R U . . .
H16B H 0.244399 0.434022 0.594922 0.080 Uiso 1 1 calc R U . . .
H16C H 0.221286 0.394010 0.629206 0.080 Uiso 1 1 calc R U . . .
C161 C 0.2223(3) 1.1927(2) 0.22534(13) 0.0654(11) Uiso 1 1 d D . . . .
H16G H 0.260540 1.171325 0.212435 0.098 Uiso 1 1 calc R U . . .
H16H H 0.199613 1.219847 0.207613 0.098 Uiso 1 1 calc R U . . .
H16I H 0.184503 1.166726 0.234350 0.098 Uiso 1 1 calc R U . . .
C162 C 0.2564(3) 1.2238(2) 0.25848(14) 0.0734(13) Uiso 1 1 d D . . . .
H16L H 0.217427 1.246214 0.270674 0.088 Uiso 1 1 calc R U . . .
H16M H 0.293399 1.250588 0.248874 0.088 Uiso 1 1 calc R U . . .
C163 C 0.2949(3) 1.1852(2) 0.28959(14) 0.0738(12) Uiso 1 1 d D . . . .
H16N H 0.323189 1.155088 0.276959 0.089 Uiso 1 1 calc R U . . .
H16O H 0.330110 1.208129 0.304954 0.089 Uiso 1 1 calc R U . . .
C164 C 0.2401(3) 1.1589(2) 0.31504(14) 0.0723(12) Uiso 1 1 d D . . . .
H16J H 0.204023 1.136486 0.299829 0.087 Uiso 1 1 calc R U . . .
H16K H 0.212978 1.188654 0.328580 0.087 Uiso 1 1 calc R U . . .
C165 C 0.2796(3) 1.1214(2) 0.34309(15) 0.0738(13) Uiso 1 1 d D . . . .
H16D H 0.303820 1.090613 0.329620 0.111 Uiso 1 1 calc R U . . .
H16E H 0.244061 1.105663 0.360711 0.111 Uiso 1 1 calc R U . . .
H16F H 0.316806 1.143413 0.357284 0.111 Uiso 1 1 calc R U . . .
C169 C 0.6010(17) 0.6464(11) 0.5783(4) 0.025(3) Uani 0.414(12) 1 d D . P B 2
H169 H 0.559382 0.627202 0.591261 0.030 Uiso 0.414(12) 1 calc R U P B 2
C170 C 0.6539(6) 0.6009(5) 0.5649(5) 0.055(3) Uani 0.414(12) 1 d D . P B 2
H17A H 0.631675 0.581098 0.543086 0.082 Uiso 0.414(12) 1 calc R U P B 2
H17B H 0.663512 0.573922 0.585541 0.082 Uiso 0.414(12) 1 calc R U P B 2
H17C H 0.700344 0.618411 0.557588 0.082 Uiso 0.414(12) 1 calc R U P B 2
C171 C 0.5687(6) 0.6786(4) 0.5444(2) 0.045(3) Uani 0.414(12) 1 d D . P B 2
H17D H 0.608719 0.696013 0.530317 0.067 Uiso 0.414(12) 1 calc R U P B 2
H17E H 0.535342 0.708109 0.553300 0.067 Uiso 0.414(12) 1 calc R U P B 2
H17F H 0.541214 0.652536 0.527762 0.067 Uiso 0.414(12) 1 calc R U P B 2
C78A C 0.4117(7) 0.7911(5) 0.5007(3) 0.020(2) Uani 0.531(11) 1 d D . P A 2
H78A H 0.452907 0.810731 0.487742 0.024 Uiso 0.531(11) 1 calc R U P A 2
C79A C 0.3567(4) 0.8342(3) 0.5145(3) 0.050(2) Uani 0.531(11) 1 d D . P A 2
H79D H 0.317371 0.814890 0.528003 0.075 Uiso 0.531(11) 1 calc R U P A 2
H79E H 0.335328 0.854709 0.492757 0.075 Uiso 0.531(11) 1 calc R U P A 2
H79F H 0.381836 0.860856 0.531701 0.075 Uiso 0.531(11) 1 calc R U P A 2
C80A C 0.4426(4) 0.7563(3) 0.53370(17) 0.040(2) Uani 0.531(11) 1 d D . P A 2
H80D H 0.464273 0.781592 0.552962 0.061 Uiso 0.531(11) 1 calc R U P A 2
H80E H 0.480729 0.730694 0.524565 0.061 Uiso 0.531(11) 1 calc R U P A 2
H80F H 0.402834 0.734325 0.544825 0.061 Uiso 0.531(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C6 1.833(3) . ?
Si1 C5 1.843(2) . ?
Si1 N4 1.874(2) . ?
Si1 N3 1.893(2) . ?
Si1 C23 2.345(3) . ?
Si1 Si2 2.5020(9) . ?
N1 C5 1.311(3) . ?
N1 C1 1.482(3) . ?
C1 C4 1.521(4) . ?
C1 C2 1.530(4) . ?
C1 C3 1.535(4) . ?
Si2 C6 1.837(3) . ?
Si2 C5 1.840(3) . ?
Si2 N6 1.879(2) . ?
Si2 N5 1.881(2) . ?
Si2 C58 2.341(3) . ?
N2 C6 1.315(4) . ?
N2 C7 1.474(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Si3 C86 1.839(2) . ?
Si3 C85 1.839(3) . ?
Si3 N10 1.875(2) . ?
Si3 N9 1.888(2) . ?
Si3 C103 2.333(3) . ?
Si3 Si4 2.4992(9) . ?
N3 C23 1.348(3) . ?
N3 C11 1.437(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Si4 C85 1.843(3) . ?
Si4 C86 1.845(2) . ?
Si4 N12 1.873(2) . ?
Si4 N11 1.885(2) . ?
Si4 C138 2.341(3) . ?
N4 C23 1.332(3) . ?
N4 C34 1.439(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C58 1.335(3) . ?
N5 C46 1.436(3) . ?
N6 C58 1.346(3) . ?
N6 C69 1.435(3) . ?
N7 C85 1.305(4) . ?
N7 C81 1.481(4) . ?
C7 C8 1.525(6) . ?
C7 C9 1.532(4) . ?
C7 C10 1.538(5) . ?
N8 C86 1.312(3) . ?
N8 C87 1.479(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C103 1.329(3) . ?
N9 C91 1.434(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C103 1.346(3) . ?
N10 C114 1.441(3) . ?
C10 H10G 0.9800 . ?
C10 H10H 0.9800 . ?
C10 H10I 0.9800 . ?
N11 C138 1.349(3) . ?
N11 C126 1.438(3) . ?
C11 C12 1.414(4) . ?
C11 C16 1.419(4) . ?
N12 C138 1.338(3) . ?
N12 C149 1.432(3) . ?
C12 C13 1.391(4) . ?
C12 C20 1.517(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.522(5) . ?
C17 C19 1.528(6) . ?
C17 C18 1.550(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(5) . ?
C20 C22 1.533(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.472(4) . ?
C24 C25 1.390(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(4) . ?
C27 C30 1.529(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.518(5) . ?
C30 C32 1.537(6) . ?
C30 C33 1.552(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.407(4) . ?
C34 C35 1.408(4) . ?
C35 C36 1.397(4) . ?
C35 C43 1.523(4) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.528(4) . ?
C40 C42 1.521(4) . ?
C40 C41 1.523(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.529(4) . ?
C43 C45 1.535(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.404(4) . ?
C46 C47 1.409(4) . ?
C47 C48 1.410(4) . ?
C47 C55 1.505(5) . ?
C48 C49 1.365(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.511(4) . ?
C52 C54 1.520(4) . ?
C52 C53 1.527(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(5) . ?
C55 C57 1.551(5) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.472(4) . ?
C59 C64 1.392(4) . ?
C59 C60 1.398(4) . ?
C60 C61 1.386(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.401(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(4) . ?
C62 C65 1.537(4) . ?
C63 C64 1.391(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C68 1.509(6) . ?
C65 C67 1.518(6) . ?
C65 C66 1.525(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.407(3) . ?
C69 C74 1.411(3) . ?
C70 C71 1.394(4) . ?
C70 C78 1.497(18) . ?
C70 C78A 1.553(13) . ?
C71 C72 1.374(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.383(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.522(3) . ?
C75 C77 1.536(4) . ?
C75 C76 1.538(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.518(10) . ?
C78 C80 1.526(10) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C84 1.524(6) . ?
C81 C83 1.527(4) . ?
C81 C82 1.538(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C87 C90 1.528(4) . ?
C87 C88 1.534(4) . ?
C87 C89 1.537(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.403(4) . ?
C91 C92 1.409(4) . ?
C92 C93 1.391(4) . ?
C92 C100 1.519(4) . ?
C93 C94 1.380(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.375(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.531(4) . ?
C97 C98 1.535(5) . ?
C97 C99 1.537(5) . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.527(4) . ?
C100 C102 1.533(4) . ?
C100 H100 1.0000 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.475(4) . ?
C104 C105 1.392(4) . ?
C104 C109 1.397(4) . ?
C105 C106 1.387(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.399(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.390(4) . ?
C107 C110 1.530(4) . ?
C108 C109 1.385(4) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C113 1.510(6) . ?
C110 C111 1.513(5) . ?
C110 C112 1.527(5) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C119 1.408(4) . ?
C114 C115 1.411(3) . ?
C115 C116 1.401(4) . ?
C115 C123 1.523(4) . ?
C116 C117 1.376(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.377(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.389(4) . ?
C118 H118 0.9500 . ?
C119 C169 1.47(3) . ?
C119 C120 1.564(19) . ?
C120 C121 1.525(9) . ?
C120 C122 1.526(9) . ?
C120 H120 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 C124 1.537(4) . ?
C123 C125 1.538(4) . ?
C123 H123 1.0000 . ?
C124 H1 0.9800 . ?
C124 H2 0.9800 . ?
C124 H3 0.9800 . ?
C125 H4 0.9800 . ?
C125 H5 0.9800 . ?
C125 H6 0.9800 . ?
C126 C127 1.410(4) . ?
C126 C131 1.412(4) . ?
C127 C128 1.401(4) . ?
C127 C135 1.527(5) . ?
C128 C129 1.372(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.380(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.396(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.520(4) . ?
C132 C133 1.515(5) . ?
C132 C134 1.538(4) . ?
C132 H132 1.0000 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C135 C136 1.522(6) . ?
C135 C137 1.539(5) . ?
C135 H135 1.0000 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 C139 1.472(4) . ?
C139 C140 1.388(4) . ?
C139 C144 1.397(4) . ?
C140 C141 1.393(4) . ?
C140 H140 0.9500 . ?
C141 C142 1.390(4) . ?
C141 H141 0.9500 . ?
C142 C143 1.399(4) . ?
C142 C145 1.535(4) . ?
C143 C144 1.379(4) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 C148 1.518(6) . ?
C145 C146 1.522(5) . ?
C145 C147 1.523(6) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 C154 1.400(4) . ?
C149 C150 1.417(4) . ?
C150 C151 1.397(4) . ?
C150 C158 1.511(4) . ?
C151 C152 1.375(5) . ?
C151 H151 0.9500 . ?
C152 C153 1.376(4) . ?
C152 H152 0.9500 . ?
C153 C154 1.397(4) . ?
C153 H153 0.9500 . ?
C154 C155 1.521(4) . ?
C155 C156 1.531(4) . ?
C155 C157 1.532(4) . ?
C155 H155 1.0000 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 C159 1.520(5) . ?
C158 C160 1.538(5) . ?
C158 H158 1.0000 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.501(6) . ?
C161 H16G 0.9800 . ?
C161 H16H 0.9800 . ?
C161 H16I 0.9800 . ?
C162 C163 1.578(6) . ?
C162 H16L 0.9900 . ?
C162 H16M 0.9900 . ?
C163 C164 1.491(6) . ?
C163 H16N 0.9900 . ?
C163 H16O 0.9900 . ?
C164 C165 1.498(6) . ?
C164 H16J 0.9900 . ?
C164 H16K 0.9900 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C169 C171 1.525(11) . ?
C169 C170 1.525(11) . ?
C169 H169 1.0000 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C78A C79A 1.517(9) . ?
C78A C80A 1.521(9) . ?
C78A H78A 1.0000 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 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
C6 Si1 C5 92.62(11) . . ?
C6 Si1 N4 133.27(11) . . ?
C5 Si1 N4 111.95(10) . . ?
C6 Si1 N3 130.17(11) . . ?
C5 Si1 N3 121.74(11) . . ?
N4 Si1 N3 69.46(9) . . ?
C6 Si1 C23 146.86(11) . . ?
C5 Si1 C23 120.38(10) . . ?
N4 Si1 C23 34.58(9) . . ?
N3 Si1 C23 35.08(9) . . ?
C6 Si1 Si2 47.08(8) . . ?
C5 Si1 Si2 47.15(8) . . ?
N4 Si1 Si2 130.69(7) . . ?
N3 Si1 Si2 157.66(7) . . ?
C23 Si1 Si2 161.80(7) . . ?
C5 N1 C1 119.8(2) . . ?
N1 C1 C4 112.4(2) . . ?
N1 C1 C2 106.9(2) . . ?
C4 C1 C2 108.9(2) . . ?
N1 C1 C3 109.3(2) . . ?
C4 C1 C3 110.6(2) . . ?
C2 C1 C3 108.5(2) . . ?
C6 Si2 C5 92.62(12) . . ?
C6 Si2 N6 122.20(10) . . ?
C5 Si2 N6 129.41(10) . . ?
C6 Si2 N5 111.16(11) . . ?
C5 Si2 N5 134.27(10) . . ?
N6 Si2 N5 69.66(9) . . ?
C6 Si2 C58 120.38(11) . . ?
C5 Si2 C58 146.91(10) . . ?
N6 Si2 C58 35.09(9) . . ?
N5 Si2 C58 34.74(9) . . ?
C6 Si2 Si1 46.96(8) . . ?
C5 Si2 Si1 47.27(8) . . ?
N6 Si2 Si1 157.42(7) . . ?
N5 Si2 Si1 130.71(7) . . ?
C58 Si2 Si1 162.00(7) . . ?
C6 N2 C7 120.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C86 Si3 C85 93.16(11) . . ?
C86 Si3 N10 129.54(10) . . ?
C85 Si3 N10 121.20(10) . . ?
C86 Si3 N9 133.73(10) . . ?
C85 Si3 N9 111.74(11) . . ?
N10 Si3 N9 69.69(9) . . ?
C86 Si3 C103 147.16(10) . . ?
C85 Si3 C103 119.62(11) . . ?
N10 Si3 C103 35.22(9) . . ?
N9 Si3 C103 34.72(9) . . ?
C86 Si3 Si4 47.38(8) . . ?
C85 Si3 Si4 47.32(8) . . ?
N10 Si3 Si4 156.71(7) . . ?
N9 Si3 Si4 131.33(7) . . ?
C103 Si3 Si4 161.98(7) . . ?
C23 N3 C11 125.8(2) . . ?
C23 N3 Si1 91.09(16) . . ?
C11 N3 Si1 142.88(19) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C85 Si4 C86 92.83(11) . . ?
C85 Si4 N12 133.30(11) . . ?
C86 Si4 N12 111.65(10) . . ?
C85 Si4 N11 130.00(11) . . ?
C86 Si4 N11 121.58(11) . . ?
N12 Si4 N11 69.76(9) . . ?
C85 Si4 C138 147.17(11) . . ?
C86 Si4 C138 119.88(10) . . ?
N12 Si4 C138 34.82(9) . . ?
N11 Si4 C138 35.18(9) . . ?
C85 Si4 Si3 47.20(8) . . ?
C86 Si4 Si3 47.18(8) . . ?
N12 Si4 Si3 130.71(7) . . ?
N11 Si4 Si3 157.29(7) . . ?
C138 Si4 Si3 161.71(7) . . ?
C23 N4 C34 127.5(2) . . ?
C23 N4 Si1 92.41(15) . . ?
C34 N4 Si1 138.20(17) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C58 N5 C46 128.7(2) . . ?
C58 N5 Si2 91.84(16) . . ?
C46 N5 Si2 137.84(17) . . ?
N1 C5 Si2 147.3(2) . . ?
N1 C5 Si1 127.14(19) . . ?
Si2 C5 Si1 85.59(11) . . ?
C58 N6 C69 125.4(2) . . ?
C58 N6 Si2 91.54(15) . . ?
C69 N6 Si2 143.02(17) . . ?
N2 C6 Si1 149.3(2) . . ?
N2 C6 Si2 124.8(2) . . ?
Si1 C6 Si2 85.96(11) . . ?
C85 N7 C81 120.1(2) . . ?
N2 C7 C8 110.9(3) . . ?
N2 C7 C9 111.6(3) . . ?
C8 C7 C9 110.1(3) . . ?
N2 C7 C10 105.8(3) . . ?
C8 C7 C10 109.4(3) . . ?
C9 C7 C10 109.1(3) . . ?
C86 N8 C87 119.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C103 N9 C91 128.3(2) . . ?
C103 N9 Si3 91.28(16) . . ?
C91 N9 Si3 137.76(17) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C103 N10 C114 124.3(2) . . ?
C103 N10 Si3 91.31(15) . . ?
C114 N10 Si3 144.32(17) . . ?
C7 C10 H10G 109.5 . . ?
C7 C10 H10H 109.5 . . ?
H10G C10 H10H 109.5 . . ?
C7 C10 H10I 109.5 . . ?
H10G C10 H10I 109.5 . . ?
H10H C10 H10I 109.5 . . ?
C138 N11 C126 125.4(2) . . ?
C138 N11 Si4 91.21(16) . . ?
C126 N11 Si4 143.11(18) . . ?
C12 C11 C16 120.9(3) . . ?
C12 C11 N3 117.8(2) . . ?
C16 C11 N3 121.2(3) . . ?
C138 N12 C149 126.6(2) . . ?
C138 N12 Si4 92.10(15) . . ?
C149 N12 Si4 139.00(17) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C20 119.5(3) . . ?
C11 C12 C20 122.3(2) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 117.5(3) . . ?
C15 C16 C17 117.4(3) . . ?
C11 C16 C17 125.1(3) . . ?
C16 C17 C19 110.8(3) . . ?
C16 C17 C18 111.5(4) . . ?
C19 C17 C18 109.3(3) . . ?
C16 C17 H17 108.4 . . ?
C19 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 109.9(3) . . ?
C12 C20 C22 112.1(2) . . ?
C21 C20 C22 111.9(3) . . ?
C12 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 N3 106.5(2) . . ?
N4 C23 C24 126.3(2) . . ?
N3 C23 C24 127.1(2) . . ?
N4 C23 Si1 53.01(13) . . ?
N3 C23 Si1 53.83(13) . . ?
C24 C23 Si1 171.9(2) . . ?
C25 C24 C29 118.9(3) . . ?
C25 C24 C23 120.9(2) . . ?
C29 C24 C23 120.2(2) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C30 118.5(3) . . ?
C26 C27 C30 124.1(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C31 C30 C27 112.1(3) . . ?
C31 C30 C32 109.5(4) . . ?
C27 C30 C32 109.2(3) . . ?
C31 C30 C33 109.1(4) . . ?
C27 C30 C33 109.4(3) . . ?
C32 C30 C33 107.4(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.2(2) . . ?
C39 C34 N4 117.1(2) . . ?
C35 C34 N4 121.7(2) . . ?
C36 C35 C34 117.6(2) . . ?
C36 C35 C43 118.1(2) . . ?
C34 C35 C43 124.3(2) . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 118.7(2) . . ?
C38 C39 C40 120.0(2) . . ?
C34 C39 C40 121.2(2) . . ?
C42 C40 C41 110.6(3) . . ?
C42 C40 C39 113.2(3) . . ?
C41 C40 C39 109.8(2) . . ?
C42 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C39 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C44 109.9(2) . . ?
C35 C43 C45 112.2(2) . . ?
C44 C43 C45 110.1(2) . . ?
C35 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 121.9(3) . . ?
C51 C46 N5 116.4(2) . . ?
C47 C46 N5 121.7(3) . . ?
C46 C47 C48 116.2(3) . . ?
C46 C47 C55 125.3(3) . . ?
C48 C47 C55 118.4(3) . . ?
C49 C48 C47 122.9(3) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C48 C49 C50 119.6(3) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 121.4(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C50 118.0(3) . . ?
C46 C51 C52 121.7(2) . . ?
C50 C51 C52 120.1(3) . . ?
C51 C52 C54 114.2(3) . . ?
C51 C52 C53 109.3(2) . . ?
C54 C52 C53 110.7(3) . . ?
C51 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 C56 110.7(3) . . ?
C47 C55 C57 110.8(3) . . ?
C56 C55 C57 109.9(3) . . ?
C47 C55 H55 108.5 . . ?
C56 C55 H55 108.5 . . ?
C57 C55 H55 108.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 N6 106.5(2) . . ?
N5 C58 C59 127.7(2) . . ?
N6 C58 C59 125.9(2) . . ?
N5 C58 Si2 53.42(13) . . ?
N6 C58 Si2 53.37(12) . . ?
C59 C58 Si2 174.43(18) . . ?
C64 C59 C60 119.2(2) . . ?
C64 C59 C58 121.0(2) . . ?
C60 C59 C58 119.7(2) . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C63 C62 C61 117.9(2) . . ?
C63 C62 C65 122.3(3) . . ?
C61 C62 C65 119.6(3) . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C59 120.5(3) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
C68 C65 C67 108.9(4) . . ?
C68 C65 C66 107.8(4) . . ?
C67 C65 C66 111.6(4) . . ?
C68 C65 C62 112.5(3) . . ?
C67 C65 C62 109.2(3) . . ?
C66 C65 C62 106.9(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 120.6(2) . . ?
C70 C69 N6 118.4(2) . . ?
C74 C69 N6 121.0(2) . . ?
C71 C70 C69 118.4(2) . . ?
C71 C70 C78 116.7(6) . . ?
C69 C70 C78 124.3(6) . . ?
C71 C70 C78A 120.8(5) . . ?
C69 C70 C78A 120.5(5) . . ?
C72 C71 C70 121.7(2) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C73 119.4(2) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C74 121.6(2) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C69 118.0(2) . . ?
C73 C74 C75 116.2(2) . . ?
C69 C74 C75 125.7(2) . . ?
C74 C75 C77 111.2(2) . . ?
C74 C75 C76 111.1(2) . . ?
C77 C75 C76 109.1(2) . . ?
C74 C75 H75 108.5 . . ?
C77 C75 H75 108.5 . . ?
C76 C75 H75 108.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C79 113.6(9) . . ?
C70 C78 C80 114.5(10) . . ?
C79 C78 C80 109.4(8) . . ?
C70 C78 H78 106.2 . . ?
C79 C78 H78 106.2 . . ?
C80 C78 H78 106.2 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C81 C84 110.1(3) . . ?
N7 C81 C83 111.9(3) . . ?
C84 C81 C83 110.9(3) . . ?
N7 C81 C82 106.2(3) . . ?
C84 C81 C82 108.8(3) . . ?
C83 C81 C82 108.8(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N7 C85 Si3 126.4(2) . . ?
N7 C85 Si4 148.2(2) . . ?
Si3 C85 Si4 85.48(11) . . ?
N8 C86 Si3 147.40(19) . . ?
N8 C86 Si4 127.14(18) . . ?
Si3 C86 Si4 85.44(11) . . ?
N8 C87 C90 112.4(2) . . ?
N8 C87 C88 106.9(2) . . ?
C90 C87 C88 108.8(2) . . ?
N8 C87 C89 109.4(2) . . ?
C90 C87 C89 110.7(2) . . ?
C88 C87 C89 108.5(2) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 C92 120.8(2) . . ?
C96 C91 N9 122.1(2) . . ?
C92 C91 N9 117.1(2) . . ?
C93 C92 C91 118.7(3) . . ?
C93 C92 C100 119.8(3) . . ?
C91 C92 C100 121.4(2) . . ?
C94 C93 C92 120.7(3) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C93 120.2(3) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 121.4(3) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 H95 119.3 . . ?
C95 C96 C91 118.2(3) . . ?
C95 C96 C97 116.7(3) . . ?
C91 C96 C97 125.1(3) . . ?
C96 C97 C98 110.2(2) . . ?
C96 C97 C99 110.7(3) . . ?
C98 C97 C99 110.4(3) . . ?
C96 C97 H97 108.5 . . ?
C98 C97 H97 108.5 . . ?
C99 C97 H97 108.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C92 C100 C101 113.4(2) . . ?
C92 C100 C102 110.0(2) . . ?
C101 C100 C102 110.4(2) . . ?
C92 C100 H100 107.6 . . ?
C101 C100 H100 107.6 . . ?
C102 C100 H100 107.6 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N9 C103 N10 107.0(2) . . ?
N9 C103 C104 127.8(2) . . ?
N10 C103 C104 125.2(2) . . ?
N9 C103 Si3 54.01(13) . . ?
N10 C103 Si3 53.47(12) . . ?
C104 C103 Si3 172.67(19) . . ?
C105 C104 C109 119.0(2) . . ?
C105 C104 C103 121.5(2) . . ?
C109 C104 C103 119.5(2) . . ?
C106 C105 C104 120.0(3) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 121.6(3) . . ?
C105 C106 H106 119.2 . . ?
C107 C106 H106 119.2 . . ?
C108 C107 C106 117.5(3) . . ?
C108 C107 C110 120.6(3) . . ?
C106 C107 C110 121.8(3) . . ?
C109 C108 C107 121.6(3) . . ?
C109 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
C108 C109 C104 120.2(3) . . ?
C108 C109 H109 119.9 . . ?
C104 C109 H109 119.9 . . ?
C113 C110 C111 108.2(4) . . ?
C113 C110 C112 111.5(4) . . ?
C111 C110 C112 107.0(3) . . ?
C113 C110 C107 110.5(3) . . ?
C111 C110 C107 112.4(3) . . ?
C112 C110 C107 107.2(3) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C119 C114 C115 120.9(2) . . ?
C119 C114 N10 118.3(2) . . ?
C115 C114 N10 120.7(2) . . ?
C116 C115 C114 117.5(2) . . ?
C116 C115 C123 117.3(2) . . ?
C114 C115 C123 125.2(2) . . ?
C117 C116 C115 121.7(2) . . ?
C117 C116 H116 119.2 . . ?
C115 C116 H116 119.2 . . ?
C116 C117 C118 119.7(2) . . ?
C116 C117 H117 120.1 . . ?
C118 C117 H117 120.1 . . ?
C117 C118 C119 121.4(3) . . ?
C117 C118 H118 119.3 . . ?
C119 C118 H118 119.3 . . ?
C118 C119 C114 118.4(2) . . ?
C118 C119 C169 120.0(10) . . ?
C114 C119 C169 121.2(10) . . ?
C118 C119 C120 118.2(7) . . ?
C114 C119 C120 123.1(7) . . ?
C121 C120 C122 109.7(7) . . ?
C121 C120 C119 111.8(13) . . ?
C122 C120 C119 108.8(10) . . ?
C121 C120 H120 108.8 . . ?
C122 C120 H120 108.8 . . ?
C119 C120 H120 108.8 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C115 C123 C124 112.5(2) . . ?
C115 C123 C125 110.3(2) . . ?
C124 C123 C125 108.7(2) . . ?
C115 C123 H123 108.4 . . ?
C124 C123 H123 108.4 . . ?
C125 C123 H123 108.4 . . ?
C123 C124 H1 109.5 . . ?
C123 C124 H2 109.5 . . ?
H1 C124 H2 109.5 . . ?
C123 C124 H3 109.5 . . ?
H1 C124 H3 109.5 . . ?
H2 C124 H3 109.5 . . ?
C123 C125 H4 109.5 . . ?
C123 C125 H5 109.5 . . ?
H4 C125 H5 109.5 . . ?
C123 C125 H6 109.5 . . ?
H4 C125 H6 109.5 . . ?
H5 C125 H6 109.5 . . ?
C127 C126 C131 121.1(3) . . ?
C127 C126 N11 121.2(3) . . ?
C131 C126 N11 117.7(2) . . ?
C128 C127 C126 117.5(3) . . ?
C128 C127 C135 117.1(3) . . ?
C126 C127 C135 125.3(3) . . ?
C129 C128 C127 122.0(3) . . ?
C129 C128 H128 119.0 . . ?
C127 C128 H128 119.0 . . ?
C128 C129 C130 119.9(3) . . ?
C128 C129 H129 120.1 . . ?
C130 C129 H129 120.1 . . ?
C129 C130 C131 121.2(3) . . ?
C129 C130 H130 119.4 . . ?
C131 C130 H130 119.4 . . ?
C130 C131 C126 118.3(3) . . ?
C130 C131 C132 119.6(3) . . ?
C126 C131 C132 122.1(2) . . ?
C133 C132 C131 110.3(2) . . ?
C133 C132 C134 110.6(3) . . ?
C131 C132 C134 112.3(2) . . ?
C133 C132 H132 107.8 . . ?
C131 C132 H132 107.8 . . ?
C134 C132 H132 107.8 . . ?
C132 C133 H13D 109.5 . . ?
C132 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C132 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C132 C134 H13G 109.5 . . ?
C132 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C132 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C136 C135 C127 111.2(3) . . ?
C136 C135 C137 109.1(3) . . ?
C127 C135 C137 112.0(3) . . ?
C136 C135 H135 108.1 . . ?
C127 C135 H135 108.1 . . ?
C137 C135 H135 108.1 . . ?
C135 C136 H13J 109.5 . . ?
C135 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C135 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C135 C137 H13A 109.5 . . ?
C135 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C135 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
N12 C138 N11 106.2(2) . . ?
N12 C138 C139 126.8(2) . . ?
N11 C138 C139 126.9(2) . . ?
N12 C138 Si4 53.08(13) . . ?
N11 C138 Si4 53.62(13) . . ?
C139 C138 Si4 171.1(2) . . ?
C140 C139 C144 118.9(3) . . ?
C140 C139 C138 120.7(2) . . ?
C144 C139 C138 120.3(2) . . ?
C139 C140 C141 119.9(3) . . ?
C139 C140 H140 120.0 . . ?
C141 C140 H140 120.0 . . ?
C142 C141 C140 121.9(3) . . ?
C142 C141 H141 119.0 . . ?
C140 C141 H141 119.0 . . ?
C141 C142 C143 117.1(3) . . ?
C141 C142 C145 123.8(3) . . ?
C143 C142 C145 119.0(3) . . ?
C144 C143 C142 121.7(3) . . ?
C144 C143 H143 119.1 . . ?
C142 C143 H143 119.1 . . ?
C143 C144 C139 120.3(3) . . ?
C143 C144 H144 119.8 . . ?
C139 C144 H144 119.8 . . ?
C148 C145 C146 106.7(4) . . ?
C148 C145 C147 114.2(4) . . ?
C146 C145 C147 106.5(4) . . ?
C148 C145 C142 111.3(3) . . ?
C146 C145 C142 109.8(3) . . ?
C147 C145 C142 108.3(3) . . ?
C145 C146 H14A 109.5 . . ?
C145 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C145 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C145 C147 H14D 109.5 . . ?
C145 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C145 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C145 C148 H14G 109.5 . . ?
C145 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C145 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C154 C149 C150 121.6(2) . . ?
C154 C149 N12 121.7(2) . . ?
C150 C149 N12 116.6(2) . . ?
C151 C150 C149 117.6(2) . . ?
C151 C150 C158 120.6(3) . . ?
C149 C150 C158 121.7(2) . . ?
C152 C151 C150 121.3(3) . . ?
C152 C151 H151 119.3 . . ?
C150 C151 H151 119.3 . . ?
C151 C152 C153 119.9(3) . . ?
C151 C152 H152 120.1 . . ?
C153 C152 H152 120.1 . . ?
C152 C153 C154 122.0(3) . . ?
C152 C153 H153 119.0 . . ?
C154 C153 H153 119.0 . . ?
C153 C154 C149 117.3(2) . . ?
C153 C154 C155 118.4(2) . . ?
C149 C154 C155 124.2(2) . . ?
C154 C155 C156 112.5(2) . . ?
C154 C155 C157 109.2(2) . . ?
C156 C155 C157 109.5(2) . . ?
C154 C155 H155 108.5 . . ?
C156 C155 H155 108.5 . . ?
C157 C155 H155 108.5 . . ?
C155 C156 H15D 109.5 . . ?
C155 C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
C155 C156 H15F 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C155 C157 H15A 109.5 . . ?
C155 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C155 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C150 C158 C159 113.8(3) . . ?
C150 C158 C160 109.0(2) . . ?
C159 C158 C160 111.4(3) . . ?
C150 C158 H158 107.5 . . ?
C159 C158 H158 107.5 . . ?
C160 C158 H158 107.5 . . ?
C158 C159 H15G 109.5 . . ?
C158 C159 H15H 109.5 . . ?
H15G C159 H15H 109.5 . . ?
C158 C159 H15I 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C158 C160 H16A 109.5 . . ?
C158 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C158 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 H16G 109.5 . . ?
C162 C161 H16H 109.5 . . ?
H16G C161 H16H 109.5 . . ?
C162 C161 H16I 109.5 . . ?
H16G C161 H16I 109.5 . . ?
H16H C161 H16I 109.5 . . ?
C161 C162 C163 115.0(4) . . ?
C161 C162 H16L 108.5 . . ?
C163 C162 H16L 108.5 . . ?
C161 C162 H16M 108.5 . . ?
C163 C162 H16M 108.5 . . ?
H16L C162 H16M 107.5 . . ?
C164 C163 C162 111.8(4) . . ?
C164 C163 H16N 109.3 . . ?
C162 C163 H16N 109.3 . . ?
C164 C163 H16O 109.3 . . ?
C162 C163 H16O 109.3 . . ?
H16N C163 H16O 107.9 . . ?
C163 C164 C165 109.3(4) . . ?
C163 C164 H16J 109.8 . . ?
C165 C164 H16J 109.8 . . ?
C163 C164 H16K 109.8 . . ?
C165 C164 H16K 109.8 . . ?
H16J C164 H16K 108.3 . . ?
C164 C165 H16D 109.5 . . ?
C164 C165 H16E 109.5 . . ?
H16D C165 H16E 109.5 . . ?
C164 C165 H16F 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
C119 C169 C171 115.1(18) . . ?
C119 C169 C170 108.0(17) . . ?
C171 C169 C170 110.1(10) . . ?
C119 C169 H169 107.8 . . ?
C171 C169 H169 107.8 . . ?
C170 C169 H169 107.8 . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C79A C78A C80A 110.6(7) . . ?
C79A C78A C70 105.6(8) . . ?
C80A C78A C70 111.5(8) . . ?
C79A C78A H78A 109.7 . . ?
C80A C78A H78A 109.7 . . ?
C70 C78A H78A 109.7 . . ?
C78A C79A H79D 109.5 . . ?
C78A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C78A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C78A C80A H80D 109.5 . . ?
C78A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C78A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.041


# start Validation Reply Form
_vrf_PLAT910_Cj1519              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 25 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form
