# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1370
_database_code_depnum_ccdc_archive 'CCDC 1936046'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-18 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            'C52 H74 B N5 O Si'
_chemical_formula_weight         824.06

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.7295(15)
_cell_length_b                   12.4632(9)
_cell_length_c                   19.9618(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.766(4)
_cell_angle_gamma                90
_cell_volume                     4874.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9035
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_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            26161
_diffrn_reflns_av_unetI/netI     0.1667
_diffrn_reflns_av_R_equivalents  0.1697
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.912
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9035
_reflns_number_gt                3743
_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)+(0.1358P)²+4.5979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0012(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9035
_refine_ls_number_parameters     558
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.3216
_refine_ls_wR_factor_gt          0.2490
_refine_ls_goodness_of_fit_ref   1.028
_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 0.31125(9) 0.53452(17) 0.33623(12) 0.0619(7) Uani 1 1 d . . . . .
O1 O 0.2894(2) 0.6316(4) 0.4070(3) 0.0800(18) Uani 1 1 d . . . . .
H1A H 0.294099 0.695336 0.394648 0.096 Uiso 1 1 calc R U . . .
N1 N 0.1266(2) 0.6178(3) 0.3159(2) 0.0306(11) Uani 1 1 d . . . . .
C1 C 0.0570(3) 0.5958(5) 0.2997(3) 0.0377(14) Uani 1 1 d . . . . .
H1 H 0.020778 0.642630 0.307591 0.045 Uiso 1 1 calc R U . . .
B1 B 0.1672(3) 0.5268(5) 0.2977(3) 0.0270(14) Uani 1 1 d . . . . .
N2 N 0.1131(2) 0.4526(3) 0.2674(2) 0.0304(11) Uani 1 1 d . . . . .
C2 C 0.0494(3) 0.4994(4) 0.2716(3) 0.0350(14) Uani 1 1 d . . . . .
H2 H 0.006742 0.466925 0.256537 0.042 Uiso 1 1 calc R U . . .
N3 N 0.2372(3) 0.5093(4) 0.2995(3) 0.0510(15) Uani 1 1 d . . . . .
H3 H 0.242604 0.465518 0.265943 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1456(3) 0.7155(5) 0.3508(3) 0.0391(15) Uani 1 1 d . . . . .
N4 N 0.3764(2) 0.5886(3) 0.2979(2) 0.0333(11) Uani 1 1 d . . . . .
C4 C 0.1364(3) 0.7235(6) 0.4181(3) 0.0528(18) Uani 1 1 d . . . . .
N5 N 0.3624(2) 0.4305(3) 0.3684(2) 0.0350(12) Uani 1 1 d . . . . .
C5 C 0.1539(4) 0.8226(7) 0.4502(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.148379 0.831272 0.496527 0.084 Uiso 1 1 calc R U . . .
C6 C 0.1783(4) 0.9050(7) 0.4163(5) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.188843 0.971054 0.438880 0.088 Uiso 1 1 calc R U . . .
C7 C 0.1880(3) 0.8950(5) 0.3501(4) 0.0559(19) Uani 1 1 d . . . . .
H17 H 0.206047 0.953703 0.327562 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1718(3) 0.7995(4) 0.3147(3) 0.0402(16) Uani 1 1 d . . . . .
C9 C 0.1096(4) 0.6320(6) 0.4568(3) 0.061(2) Uani 1 1 d . . . . .
H21 H 0.100353 0.570673 0.424746 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1632(4) 0.5945(8) 0.5136(4) 0.095(3) Uani 1 1 d . . . . .
H22A H 0.205746 0.577638 0.494947 0.143 Uiso 1 1 calc R U . . .
H22B H 0.171574 0.651483 0.547329 0.143 Uiso 1 1 calc R U . . .
H22C H 0.146630 0.530191 0.534787 0.143 Uiso 1 1 calc R U . . .
C11 C 0.0441(4) 0.6582(8) 0.4837(4) 0.093(3) Uani 1 1 d . . . . .
H23A H 0.029089 0.596226 0.508346 0.140 Uiso 1 1 calc R U . . .
H23B H 0.051002 0.719802 0.514324 0.140 Uiso 1 1 calc R U . . .
H23C H 0.009254 0.675880 0.446247 0.140 Uiso 1 1 calc R U . . .
C12 C 0.1792(3) 0.7898(5) 0.2413(3) 0.0433(16) Uani 1 1 d . . . . .
H24 H 0.197662 0.716542 0.233845 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1110(3) 0.7986(6) 0.1989(3) 0.0578(19) Uani 1 1 d . . . . .
H25A H 0.117340 0.791946 0.151078 0.087 Uiso 1 1 calc R U . . .
H25B H 0.080895 0.741200 0.211207 0.087 Uiso 1 1 calc R U . . .
H25C H 0.090498 0.868399 0.206728 0.087 Uiso 1 1 calc R U . . .
C14 C 0.2288(3) 0.8706(5) 0.2174(4) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.231538 0.860282 0.169144 0.089 Uiso 1 1 calc R U . . .
H26B H 0.212850 0.943455 0.225228 0.089 Uiso 1 1 calc R U . . .
H26C H 0.274107 0.860089 0.242523 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1171(3) 0.3454(4) 0.2421(3) 0.0333(14) Uani 1 1 d . . . . .
C16 C 0.1240(3) 0.3309(4) 0.1743(3) 0.0382(15) Uani 1 1 d . . . . .
C17 C 0.1256(3) 0.2253(5) 0.1509(3) 0.0463(17) Uani 1 1 d . . . . .
H7 H 0.130468 0.212955 0.104766 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1204(3) 0.1398(5) 0.1922(4) 0.0487(17) Uani 1 1 d . . . . .
H6 H 0.122258 0.068856 0.175160 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1126(3) 0.1565(5) 0.2577(4) 0.0479(17) Uani 1 1 d . . . . .
H5 H 0.108658 0.096026 0.285919 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1100(3) 0.2590(5) 0.2856(3) 0.0397(15) Uani 1 1 d . . . . .
C21 C 0.1287(4) 0.4226(5) 0.1271(3) 0.0517(18) Uani 1 1 d . . . . .
H12 H 0.142892 0.487676 0.154513 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0602(5) 0.4447(6) 0.0888(4) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.063810 0.505029 0.057933 0.133 Uiso 1 1 calc R U . . .
H13B H 0.044308 0.380874 0.062877 0.133 Uiso 1 1 calc R U . . .
H13C H 0.027601 0.462645 0.120529 0.133 Uiso 1 1 calc R U . . .
C23 C 0.1810(5) 0.4037(8) 0.0783(4) 0.095(3) Uani 1 1 d . . . . .
H14A H 0.182197 0.465890 0.048428 0.143 Uiso 1 1 calc R U . . .
H14B H 0.226136 0.393347 0.103704 0.143 Uiso 1 1 calc R U . . .
H14C H 0.168460 0.339511 0.051239 0.143 Uiso 1 1 calc R U . . .
C24 C 0.0987(3) 0.2773(5) 0.3585(3) 0.0485(17) Uani 1 1 d . . . . .
H9 H 0.070573 0.343733 0.360415 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1646(3) 0.2950(6) 0.4015(4) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.156021 0.306638 0.448286 0.090 Uiso 1 1 calc R U . . .
H11B H 0.193917 0.231954 0.399130 0.090 Uiso 1 1 calc R U . . .
H11C H 0.187420 0.358230 0.385309 0.090 Uiso 1 1 calc R U . . .
C26 C 0.0601(4) 0.1839(6) 0.3886(4) 0.064(2) Uani 1 1 d . . . . .
H10A H 0.016531 0.171708 0.360587 0.096 Uiso 1 1 calc R U . . .
H10B H 0.087810 0.118609 0.389716 0.096 Uiso 1 1 calc R U . . .
H10C H 0.051411 0.202496 0.434546 0.096 Uiso 1 1 calc R U . . .
C27 C 0.4376(3) 0.5311(4) 0.3157(3) 0.0370(14) Uani 1 1 d . . . . .
H40 H 0.480233 0.552133 0.302286 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4296(3) 0.4455(4) 0.3527(3) 0.0348(14) Uani 1 1 d . . . . .
H39 H 0.466019 0.398008 0.367513 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3835(3) 0.6913(4) 0.2673(3) 0.0310(13) Uani 1 1 d . . . . .
C30 C 0.3708(3) 0.7020(5) 0.1985(3) 0.0423(15) Uani 1 1 d . . . . .
C31 C 0.3847(3) 0.8028(5) 0.1706(3) 0.0506(18) Uani 1 1 d . . . . .
H45 H 0.377258 0.812832 0.123131 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4085(3) 0.8855(5) 0.2113(4) 0.0526(18) Uani 1 1 d . . . . .
H44 H 0.417486 0.952944 0.191951 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4196(3) 0.8728(5) 0.2786(4) 0.0537(19) Uani 1 1 d . . . . .
H43 H 0.435784 0.932174 0.305725 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4083(3) 0.7775(5) 0.3095(3) 0.0440(16) Uani 1 1 d . . . . .
C35 C 0.3456(4) 0.6109(6) 0.1537(3) 0.066(2) Uani 1 1 d . . . . .
H47 H 0.322174 0.559221 0.181622 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2946(5) 0.6433(7) 0.0949(4) 0.090(3) Uani 1 1 d . . . . .
H36A H 0.254385 0.674909 0.111705 0.135 Uiso 1 1 calc R U . . .
H36B H 0.280886 0.580009 0.067462 0.135 Uiso 1 1 calc R U . . .
H36C H 0.315417 0.696174 0.067210 0.135 Uiso 1 1 calc R U . . .
C37 C 0.4053(6) 0.5533(9) 0.1302(6) 0.138(4) Uani 1 1 d . U . . .
H37A H 0.430857 0.602902 0.104477 0.206 Uiso 1 1 calc R U . . .
H37B H 0.388944 0.492732 0.101509 0.206 Uiso 1 1 calc R U . . .
H37C H 0.435231 0.526830 0.169430 0.206 Uiso 1 1 calc R U . . .
C38 C 0.4240(3) 0.7657(5) 0.3854(3) 0.063(2) Uani 1 1 d D . . . .
H50 H 0.411345 0.692144 0.399708 0.076 Uiso 1 1 calc R U . A 1
C39 C 0.5019(4) 0.7848(9) 0.4035(6) 0.083(5) Uani 0.705(15) 1 d D U P B 1
H39A H 0.513743 0.856623 0.388706 0.125 Uiso 0.705(15) 1 calc R U P B 1
H39B H 0.527357 0.730912 0.380890 0.125 Uiso 0.705(15) 1 calc R U P B 1
H39C H 0.513746 0.778811 0.452479 0.125 Uiso 0.705(15) 1 calc R U P B 1
C40 C 0.3864(6) 0.8502(9) 0.4218(6) 0.087(5) Uani 0.705(15) 1 d D U P B 1
H40A H 0.405006 0.852048 0.469485 0.130 Uiso 0.705(15) 1 calc R U P B 1
H40B H 0.337737 0.832343 0.417870 0.130 Uiso 0.705(15) 1 calc R U P B 1
H40C H 0.392323 0.920564 0.401357 0.130 Uiso 0.705(15) 1 calc R U P B 1
C41 C 0.3472(3) 0.3304(4) 0.3983(3) 0.0335(14) Uani 1 1 d . . . . .
C42 C 0.3380(3) 0.3285(5) 0.4665(3) 0.0416(16) Uani 1 1 d . . . . .
C43 C 0.3284(3) 0.2268(6) 0.4942(4) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.321801 0.220711 0.540388 0.076 Uiso 1 1 calc R U . . .
C44 C 0.3286(4) 0.1350(6) 0.4546(5) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.322909 0.066919 0.474600 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3367(3) 0.1407(5) 0.3875(5) 0.062(2) Uani 1 1 d . . . . .
H31 H 0.335852 0.076861 0.361410 0.075 Uiso 1 1 calc R U . . .
C46 C 0.3462(3) 0.2386(5) 0.3573(3) 0.0431(16) Uani 1 1 d . . . . .
C47 C 0.3396(3) 0.4291(6) 0.5065(3) 0.0559(19) Uani 1 1 d . . . . .
H33 H 0.313103 0.483739 0.477619 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4113(4) 0.4738(6) 0.5234(4) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.409400 0.539894 0.549722 0.109 Uiso 1 1 calc R U . . .
H35B H 0.439885 0.420898 0.549782 0.109 Uiso 1 1 calc R U . . .
H35C H 0.430836 0.489503 0.481545 0.109 Uiso 1 1 calc R U . . .
C49 C 0.3056(4) 0.4198(7) 0.5713(4) 0.081(2) Uani 1 1 d . . . . .
H34A H 0.308647 0.488832 0.594962 0.122 Uiso 1 1 calc R U . . .
H34B H 0.257564 0.400067 0.559996 0.122 Uiso 1 1 calc R U . . .
H34C H 0.328907 0.364540 0.600430 0.122 Uiso 1 1 calc R U . . .
C50 C 0.3551(3) 0.2439(6) 0.2838(4) 0.0529(18) Uani 1 1 d . . . . .
H36 H 0.356583 0.321631 0.271698 0.064 Uiso 1 1 calc R U . . .
C51 C 0.2925(4) 0.1960(8) 0.2417(5) 0.102(3) Uani 1 1 d . . . . .
H38A H 0.251099 0.230002 0.254435 0.153 Uiso 1 1 calc R U . . .
H38B H 0.295652 0.208854 0.193738 0.153 Uiso 1 1 calc R U . . .
H38C H 0.290729 0.118657 0.250020 0.153 Uiso 1 1 calc R U . . .
C52 C 0.4200(4) 0.1952(6) 0.2667(4) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.422244 0.201588 0.218027 0.105 Uiso 1 1 calc R U . . .
H8 H 0.458946 0.232714 0.291236 0.105 Uiso 1 1 calc R U . . .
H10 H 0.421525 0.119202 0.279432 0.105 Uiso 1 1 calc R U . . .
C40A C 0.3525(7) 0.771(2) 0.4105(11) 0.056(8) Uiso 0.295(15) 1 d D . P B 2
H40D H 0.354782 0.739064 0.455507 0.084 Uiso 0.295(15) 1 calc R U P B 2
H40E H 0.319476 0.731877 0.379241 0.084 Uiso 0.295(15) 1 calc R U P B 2
H40F H 0.338293 0.846385 0.412654 0.084 Uiso 0.295(15) 1 calc R U P B 2
C39A C 0.4748(11) 0.825(3) 0.4344(13) 0.099(13) Uiso 0.295(15) 1 d D . P B 2
H39D H 0.520801 0.815459 0.421577 0.148 Uiso 0.295(15) 1 calc R U P B 2
H39E H 0.472988 0.797470 0.480032 0.148 Uiso 0.295(15) 1 calc R U P B 2
H39F H 0.463427 0.901975 0.433291 0.148 Uiso 0.295(15) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N3 1.588(5) . ?
Si1 N4 1.709(5) . ?
Si1 N5 1.720(5) . ?
Si1 O1 1.947(6) . ?
O1 H1A 0.8400 . ?
N1 C1 1.402(7) . ?
N1 C3 1.431(7) . ?
N1 B1 1.459(7) . ?
C1 C2 1.326(7) . ?
C1 H1 0.9500 . ?
B1 N3 1.394(8) . ?
B1 N2 1.485(7) . ?
N2 C2 1.398(7) . ?
N2 C15 1.434(7) . ?
C2 H2 0.9500 . ?
N3 H3 0.8800 . ?
C3 C4 1.381(9) . ?
C3 C8 1.403(8) . ?
N4 C27 1.413(7) . ?
N4 C29 1.432(7) . ?
C4 C5 1.415(10) . ?
C4 C9 1.508(10) . ?
N5 C28 1.411(7) . ?
N5 C41 1.429(7) . ?
C5 C6 1.350(11) . ?
C5 H19 0.9500 . ?
C6 C7 1.363(10) . ?
C6 H18 0.9500 . ?
C7 C8 1.401(8) . ?
C7 H17 0.9500 . ?
C8 C12 1.495(9) . ?
C9 C11 1.492(11) . ?
C9 C10 1.529(9) . ?
C9 H21 1.0000 . ?
C10 H22A 0.9800 . ?
C10 H22B 0.9800 . ?
C10 H22C 0.9800 . ?
C11 H23A 0.9800 . ?
C11 H23B 0.9800 . ?
C11 H23C 0.9800 . ?
C12 C13 1.507(8) . ?
C12 C14 1.519(8) . ?
C12 H24 1.0000 . ?
C13 H25A 0.9800 . ?
C13 H25B 0.9800 . ?
C13 H25C 0.9800 . ?
C14 H26A 0.9800 . ?
C14 H26B 0.9800 . ?
C14 H26C 0.9800 . ?
C15 C16 1.388(8) . ?
C15 C20 1.400(8) . ?
C16 C17 1.398(8) . ?
C16 C21 1.491(8) . ?
C17 C18 1.358(9) . ?
C17 H7 0.9500 . ?
C18 C19 1.350(9) . ?
C18 H6 0.9500 . ?
C19 C20 1.398(8) . ?
C19 H5 0.9500 . ?
C20 C24 1.515(9) . ?
C21 C22 1.497(10) . ?
C21 C23 1.519(10) . ?
C21 H12 1.0000 . ?
C22 H13A 0.9800 . ?
C22 H13B 0.9800 . ?
C22 H13C 0.9800 . ?
C23 H14A 0.9800 . ?
C23 H14B 0.9800 . ?
C23 H14C 0.9800 . ?
C24 C25 1.488(8) . ?
C24 C26 1.550(9) . ?
C24 H9 1.0000 . ?
C25 H11A 0.9800 . ?
C25 H11B 0.9800 . ?
C25 H11C 0.9800 . ?
C26 H10A 0.9800 . ?
C26 H10B 0.9800 . ?
C26 H10C 0.9800 . ?
C27 C28 1.318(8) . ?
C27 H40 0.9500 . ?
C28 H39 0.9500 . ?
C29 C30 1.373(8) . ?
C29 C34 1.416(8) . ?
C30 C31 1.414(8) . ?
C30 C35 1.494(9) . ?
C31 C32 1.362(9) . ?
C31 H45 0.9500 . ?
C32 C33 1.345(9) . ?
C32 H44 0.9500 . ?
C33 C34 1.369(9) . ?
C33 H43 0.9500 . ?
C34 C38 1.517(9) . ?
C35 C37 1.501(13) . ?
C35 C36 1.508(9) . ?
C35 H47 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 C39A 1.511(8) . ?
C38 C40 1.521(7) . ?
C38 C40A 1.552(8) . ?
C38 C39 1.556(7) . ?
C38 H50 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.394(8) . ?
C41 C46 1.407(8) . ?
C42 C43 1.403(9) . ?
C42 C47 1.485(9) . ?
C43 C44 1.390(11) . ?
C43 H29 0.9500 . ?
C44 C45 1.371(11) . ?
C44 H30 0.9500 . ?
C45 C46 1.383(9) . ?
C45 H31 0.9500 . ?
C46 C50 1.499(9) . ?
C47 C48 1.521(9) . ?
C47 C49 1.529(10) . ?
C47 H33 1.0000 . ?
C48 H35A 0.9800 . ?
C48 H35B 0.9800 . ?
C48 H35C 0.9800 . ?
C49 H34A 0.9800 . ?
C49 H34B 0.9800 . ?
C49 H34C 0.9800 . ?
C50 C52 1.493(9) . ?
C50 C51 1.531(9) . ?
C50 H36 1.0000 . ?
C51 H38A 0.9800 . ?
C51 H38B 0.9800 . ?
C51 H38C 0.9800 . ?
C52 H4 0.9800 . ?
C52 H8 0.9800 . ?
C52 H10 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Si1 N4 124.8(3) . . ?
N3 Si1 N5 119.4(3) . . ?
N4 Si1 N5 91.5(2) . . ?
N3 Si1 O1 100.8(3) . . ?
N4 Si1 O1 108.8(2) . . ?
N5 Si1 O1 111.6(2) . . ?
Si1 O1 H1A 109.5 . . ?
C1 N1 C3 118.1(4) . . ?
C1 N1 B1 110.0(4) . . ?
C3 N1 B1 131.6(4) . . ?
C2 C1 N1 109.5(5) . . ?
C2 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
N3 B1 N1 133.3(5) . . ?
N3 B1 N2 125.1(5) . . ?
N1 B1 N2 101.4(4) . . ?
C2 N2 C15 119.8(4) . . ?
C2 N2 B1 108.9(4) . . ?
C15 N2 B1 131.1(4) . . ?
C1 C2 N2 110.2(5) . . ?
C1 C2 H2 124.9 . . ?
N2 C2 H2 124.9 . . ?
B1 N3 Si1 146.7(5) . . ?
B1 N3 H3 106.6 . . ?
Si1 N3 H3 106.6 . . ?
C4 C3 C8 123.0(6) . . ?
C4 C3 N1 118.5(6) . . ?
C8 C3 N1 118.5(5) . . ?
C27 N4 C29 115.9(4) . . ?
C27 N4 Si1 110.6(4) . . ?
C29 N4 Si1 131.3(4) . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 C9 122.6(6) . . ?
C5 C4 C9 120.7(7) . . ?
C28 N5 C41 117.2(4) . . ?
C28 N5 Si1 110.0(4) . . ?
C41 N5 Si1 132.1(4) . . ?
C6 C5 C4 121.3(7) . . ?
C6 C5 H19 119.3 . . ?
C4 C5 H19 119.3 . . ?
C5 C6 C7 121.0(7) . . ?
C5 C6 H18 119.5 . . ?
C7 C6 H18 119.5 . . ?
C6 C7 C8 121.1(7) . . ?
C6 C7 H17 119.4 . . ?
C8 C7 H17 119.4 . . ?
C7 C8 C3 116.8(6) . . ?
C7 C8 C12 121.4(6) . . ?
C3 C8 C12 121.8(5) . . ?
C11 C9 C4 112.9(6) . . ?
C11 C9 C10 110.7(6) . . ?
C4 C9 C10 110.9(6) . . ?
C11 C9 H21 107.3 . . ?
C4 C9 H21 107.3 . . ?
C10 C9 H21 107.3 . . ?
C9 C10 H22A 109.5 . . ?
C9 C10 H22B 109.5 . . ?
H22A C10 H22B 109.5 . . ?
C9 C10 H22C 109.5 . . ?
H22A C10 H22C 109.5 . . ?
H22B C10 H22C 109.5 . . ?
C9 C11 H23A 109.5 . . ?
C9 C11 H23B 109.5 . . ?
H23A C11 H23B 109.5 . . ?
C9 C11 H23C 109.5 . . ?
H23A C11 H23C 109.5 . . ?
H23B C11 H23C 109.5 . . ?
C8 C12 C13 111.2(5) . . ?
C8 C12 C14 113.2(5) . . ?
C13 C12 C14 109.9(5) . . ?
C8 C12 H24 107.4 . . ?
C13 C12 H24 107.4 . . ?
C14 C12 H24 107.4 . . ?
C12 C13 H25A 109.5 . . ?
C12 C13 H25B 109.5 . . ?
H25A C13 H25B 109.5 . . ?
C12 C13 H25C 109.5 . . ?
H25A C13 H25C 109.5 . . ?
H25B C13 H25C 109.5 . . ?
C12 C14 H26A 109.5 . . ?
C12 C14 H26B 109.5 . . ?
H26A C14 H26B 109.5 . . ?
C12 C14 H26C 109.5 . . ?
H26A C14 H26C 109.5 . . ?
H26B C14 H26C 109.5 . . ?
C16 C15 C20 122.2(5) . . ?
C16 C15 N2 118.7(5) . . ?
C20 C15 N2 119.0(5) . . ?
C15 C16 C17 117.1(5) . . ?
C15 C16 C21 122.5(5) . . ?
C17 C16 C21 120.3(6) . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H7 119.0 . . ?
C16 C17 H7 119.0 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H6 120.3 . . ?
C17 C18 H6 120.3 . . ?
C18 C19 C20 122.7(6) . . ?
C18 C19 H5 118.6 . . ?
C20 C19 H5 118.6 . . ?
C19 C20 C15 116.4(6) . . ?
C19 C20 C24 122.5(6) . . ?
C15 C20 C24 121.1(5) . . ?
C16 C21 C22 110.1(6) . . ?
C16 C21 C23 112.6(6) . . ?
C22 C21 C23 110.0(7) . . ?
C16 C21 H12 108.0 . . ?
C22 C21 H12 108.0 . . ?
C23 C21 H12 108.0 . . ?
C21 C22 H13A 109.5 . . ?
C21 C22 H13B 109.5 . . ?
H13A C22 H13B 109.5 . . ?
C21 C22 H13C 109.5 . . ?
H13A C22 H13C 109.5 . . ?
H13B C22 H13C 109.5 . . ?
C21 C23 H14A 109.5 . . ?
C21 C23 H14B 109.5 . . ?
H14A C23 H14B 109.5 . . ?
C21 C23 H14C 109.5 . . ?
H14A C23 H14C 109.5 . . ?
H14B C23 H14C 109.5 . . ?
C25 C24 C20 111.0(6) . . ?
C25 C24 C26 108.9(5) . . ?
C20 C24 C26 113.2(6) . . ?
C25 C24 H9 107.8 . . ?
C20 C24 H9 107.8 . . ?
C26 C24 H9 107.8 . . ?
C24 C25 H11A 109.5 . . ?
C24 C25 H11B 109.5 . . ?
H11A C25 H11B 109.5 . . ?
C24 C25 H11C 109.5 . . ?
H11A C25 H11C 109.5 . . ?
H11B C25 H11C 109.5 . . ?
C24 C26 H10A 109.5 . . ?
C24 C26 H10B 109.5 . . ?
H10A C26 H10B 109.5 . . ?
C24 C26 H10C 109.5 . . ?
H10A C26 H10C 109.5 . . ?
H10B C26 H10C 109.5 . . ?
C28 C27 N4 113.4(5) . . ?
C28 C27 H40 123.3 . . ?
N4 C27 H40 123.3 . . ?
C27 C28 N5 114.1(5) . . ?
C27 C28 H39 122.9 . . ?
N5 C28 H39 122.9 . . ?
C30 C29 C34 122.1(5) . . ?
C30 C29 N4 119.9(5) . . ?
C34 C29 N4 117.9(5) . . ?
C29 C30 C31 117.3(6) . . ?
C29 C30 C35 122.3(6) . . ?
C31 C30 C35 120.3(6) . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H45 119.8 . . ?
C30 C31 H45 119.8 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H44 119.7 . . ?
C31 C32 H44 119.7 . . ?
C32 C33 C34 122.5(6) . . ?
C32 C33 H43 118.8 . . ?
C34 C33 H43 118.8 . . ?
C33 C34 C29 117.0(6) . . ?
C33 C34 C38 120.6(6) . . ?
C29 C34 C38 122.4(6) . . ?
C30 C35 C37 109.3(7) . . ?
C30 C35 C36 114.0(6) . . ?
C37 C35 C36 111.2(7) . . ?
C30 C35 H47 107.3 . . ?
C37 C35 H47 107.3 . . ?
C36 C35 H47 107.3 . . ?
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 . . ?
C39A C38 C34 129.8(14) . . ?
C34 C38 C40 110.9(6) . . ?
C39A C38 C40A 109.1(7) . . ?
C34 C38 C40A 103.5(10) . . ?
C34 C38 C39 107.3(7) . . ?
C40 C38 C39 107.8(5) . . ?
C34 C38 H50 110.3 . . ?
C40 C38 H50 110.3 . . ?
C39 C38 H50 110.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 124.0(5) . . ?
C42 C41 N5 118.8(5) . . ?
C46 C41 N5 117.1(5) . . ?
C41 C42 C43 116.0(6) . . ?
C41 C42 C47 120.9(5) . . ?
C43 C42 C47 123.1(6) . . ?
C44 C43 C42 120.7(7) . . ?
C44 C43 H29 119.7 . . ?
C42 C43 H29 119.7 . . ?
C45 C44 C43 121.4(7) . . ?
C45 C44 H30 119.3 . . ?
C43 C44 H30 119.3 . . ?
C44 C45 C46 120.6(7) . . ?
C44 C45 H31 119.7 . . ?
C46 C45 H31 119.7 . . ?
C45 C46 C41 117.2(7) . . ?
C45 C46 C50 120.2(7) . . ?
C41 C46 C50 122.6(5) . . ?
C42 C47 C48 112.9(6) . . ?
C42 C47 C49 114.0(6) . . ?
C48 C47 C49 109.3(6) . . ?
C42 C47 H33 106.7 . . ?
C48 C47 H33 106.7 . . ?
C49 C47 H33 106.7 . . ?
C47 C48 H35A 109.5 . . ?
C47 C48 H35B 109.5 . . ?
H35A C48 H35B 109.5 . . ?
C47 C48 H35C 109.5 . . ?
H35A C48 H35C 109.5 . . ?
H35B C48 H35C 109.5 . . ?
C47 C49 H34A 109.5 . . ?
C47 C49 H34B 109.5 . . ?
H34A C49 H34B 109.5 . . ?
C47 C49 H34C 109.5 . . ?
H34A C49 H34C 109.5 . . ?
H34B C49 H34C 109.5 . . ?
C52 C50 C46 114.2(6) . . ?
C52 C50 C51 112.0(6) . . ?
C46 C50 C51 109.9(6) . . ?
C52 C50 H36 106.8 . . ?
C46 C50 H36 106.8 . . ?
C51 C50 H36 106.8 . . ?
C50 C51 H38A 109.5 . . ?
C50 C51 H38B 109.5 . . ?
H38A C51 H38B 109.5 . . ?
C50 C51 H38C 109.5 . . ?
H38A C51 H38C 109.5 . . ?
H38B C51 H38C 109.5 . . ?
C50 C52 H4 109.5 . . ?
C50 C52 H8 109.5 . . ?
H4 C52 H8 109.5 . . ?
C50 C52 H10 109.5 . . ?
H4 C52 H10 109.5 . . ?
H8 C52 H10 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.083


# start Validation Reply Form
_vrf_PLAT414_Cj1370              
;
PROBLEM: Short Intra D-H..H-X H1A ..H40D 1.69 Ang.
RESPONSE: ...Th eshort intramolecular distances arise from the fact
that the terminal OH proton (H1A) is in a calculated position using
the riding model. The positional parameters of the methyl protons with 
which it interacts are associated with a disordered isopropyl group
and again are in calculated positions.
;
# 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_Cj1371
_database_code_depnum_ccdc_archive 'CCDC 1936049'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-18 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            'C36 H56 B N5 Si'
_chemical_formula_weight         597.75

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'
B B 0.0090 0.0039 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   20.0450(5)
_cell_length_b                   12.0661(2)
_cell_length_c                   29.3699(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7103.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12313
_cell_measurement_theta_min      4.4120
_cell_measurement_theta_max      77.3790

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_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            36803
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6608
_reflns_number_gt                5475
_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)+(0.1031P)²+7.2835P] 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         6608
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 0.54167(3) 0.55337(6) 0.46664(2) 0.0229(2) Uani 1 1 d . . . . .
N1 N 0.52377(11) 0.53201(18) 0.33004(7) 0.0249(5) Uani 1 1 d . . . . .
C1 C 0.49958(15) 0.5862(2) 0.29101(9) 0.0301(6) Uani 1 1 d . . . . .
H11 H 0.502158 0.557836 0.260885 0.036 Uiso 1 1 calc R U . . .
B1 B 0.51158(14) 0.6028(2) 0.37007(10) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.47741(11) 0.69794(18) 0.34942(7) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.47250(14) 0.6832(2) 0.30248(9) 0.0294(6) Uani 1 1 d . . . . .
H12 H 0.452892 0.734279 0.281838 0.035 Uiso 1 1 calc R U . . .
N3 N 0.52906(11) 0.58674(19) 0.41560(7) 0.0286(5) Uani 1 1 d . . . . .
C3 C 0.54935(14) 0.4216(2) 0.32573(8) 0.0261(6) Uani 1 1 d . . . . .
N4 N 0.48717(11) 0.59223(18) 0.51796(7) 0.0261(5) Uani 1 1 d . . . . .
C4 C 0.61811(15) 0.4061(3) 0.31925(9) 0.0336(6) Uani 1 1 d . . . . .
N5 N 0.61558(11) 0.58692(19) 0.49420(8) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.64152(16) 0.2978(3) 0.31448(10) 0.0391(7) Uani 1 1 d . . . . .
H29 H 0.687974 0.285547 0.310507 0.047 Uiso 1 1 calc R U . . .
C6 C 0.59883(18) 0.2083(3) 0.31538(10) 0.0419(8) Uani 1 1 d . . . . .
H28 H 0.615955 0.135244 0.312276 0.050 Uiso 1 1 calc R U . . .
C7 C 0.53139(17) 0.2248(3) 0.32079(10) 0.0372(7) Uani 1 1 d . . . . .
H27 H 0.502343 0.162607 0.321152 0.045 Uiso 1 1 calc R U . . .
C8 C 0.50447(15) 0.3318(2) 0.32580(8) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.66501(16) 0.5043(3) 0.31447(13) 0.0483(8) Uani 1 1 d . . . . .
H34 H 0.648196 0.564906 0.334641 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6646(2) 0.5473(4) 0.26547(16) 0.0725(13) Uani 1 1 d . . . . .
H35A H 0.680903 0.489231 0.244971 0.109 Uiso 1 1 calc R U . . .
H35B H 0.693697 0.612403 0.263196 0.109 Uiso 1 1 calc R U . . .
H35C H 0.619054 0.567937 0.256870 0.109 Uiso 1 1 calc R U . . .
C11 C 0.73660(18) 0.4783(4) 0.32853(17) 0.0686(12) Uani 1 1 d . . . . .
H36A H 0.736448 0.439115 0.357764 0.103 Uiso 1 1 calc R U . . .
H36B H 0.761768 0.547510 0.331548 0.103 Uiso 1 1 calc R U . . .
H36C H 0.757563 0.431480 0.305309 0.103 Uiso 1 1 calc R U . . .
C12 C 0.42948(15) 0.3481(3) 0.32931(10) 0.0348(6) Uani 1 1 d . . . . .
H31 H 0.421135 0.417948 0.346760 0.042 Uiso 1 1 calc R U . . .
C13 C 0.39403(17) 0.2530(3) 0.35411(11) 0.0449(8) Uani 1 1 d . . . . .
H33A H 0.393671 0.187079 0.334608 0.067 Uiso 1 1 calc R U . . .
H33B H 0.348064 0.274828 0.361075 0.067 Uiso 1 1 calc R U . . .
H33C H 0.417717 0.236260 0.382477 0.067 Uiso 1 1 calc R U . . .
C14 C 0.39814(17) 0.3611(3) 0.28206(11) 0.0483(8) Uani 1 1 d . . . . .
H32A H 0.419266 0.423307 0.266144 0.072 Uiso 1 1 calc R U . . .
H32B H 0.350252 0.375521 0.285249 0.072 Uiso 1 1 calc R U . . .
H32C H 0.404852 0.292914 0.264545 0.072 Uiso 1 1 calc R U . . .
C15 C 0.44317(14) 0.7895(2) 0.36959(8) 0.0262(6) Uani 1 1 d . . . . .
C16 C 0.37315(14) 0.7907(3) 0.36883(9) 0.0332(6) Uani 1 1 d . . . . .
C17 C 0.34013(16) 0.8825(3) 0.38685(11) 0.0418(7) Uani 1 1 d . . . . .
H17 H 0.292766 0.884969 0.386306 0.050 Uiso 1 1 calc R U . . .
C18 C 0.37506(18) 0.9695(3) 0.40535(11) 0.0456(8) Uani 1 1 d . . . . .
H16 H 0.351785 1.031187 0.417686 0.055 Uiso 1 1 calc R U . . .
C19 C 0.44401(18) 0.9675(3) 0.40607(11) 0.0412(7) Uani 1 1 d . . . . .
H15 H 0.467599 1.028005 0.419100 0.049 Uiso 1 1 calc R U . . .
C20 C 0.47967(15) 0.8783(2) 0.38803(9) 0.0305(6) Uani 1 1 d . . . . .
C21 C 0.33293(15) 0.6966(3) 0.34848(11) 0.0429(8) Uani 1 1 d . . . . .
H22 H 0.364959 0.637288 0.339081 0.051 Uiso 1 1 calc R U . . .
C22 C 0.28377(18) 0.6453(4) 0.38221(13) 0.0552(10) Uani 1 1 d . . . . .
H23A H 0.308259 0.615740 0.408402 0.083 Uiso 1 1 calc R U . . .
H23B H 0.259212 0.585231 0.367276 0.083 Uiso 1 1 calc R U . . .
H23C H 0.252307 0.702144 0.392570 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2956(2) 0.7350(4) 0.30569(13) 0.0643(12) Uani 1 1 d . . . . .
H24A H 0.263069 0.792192 0.313997 0.096 Uiso 1 1 calc R U . . .
H24B H 0.272335 0.671851 0.291980 0.096 Uiso 1 1 calc R U . . .
H24C H 0.327524 0.765577 0.283759 0.096 Uiso 1 1 calc R U . . .
C24 C 0.55554(16) 0.8764(2) 0.38710(10) 0.0362(7) Uani 1 1 d . . . . .
H19 H 0.570305 0.802206 0.398494 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5808(2) 0.8888(3) 0.33823(13) 0.0558(10) Uani 1 1 d . . . . .
H21A H 0.562783 0.828619 0.319466 0.084 Uiso 1 1 calc R U . . .
H21B H 0.629635 0.885406 0.337986 0.084 Uiso 1 1 calc R U . . .
H21C H 0.566124 0.960202 0.325908 0.084 Uiso 1 1 calc R U . . .
C26 C 0.58804(18) 0.9647(3) 0.41720(12) 0.0463(8) Uani 1 1 d . . . . .
H20A H 0.576558 1.038492 0.405678 0.069 Uiso 1 1 calc R U . . .
H20B H 0.636598 0.955287 0.416697 0.069 Uiso 1 1 calc R U . . .
H20C H 0.571783 0.956877 0.448505 0.069 Uiso 1 1 calc R U . . .
C27 C 0.53831(14) 0.6097(2) 0.55347(9) 0.0298(6) Uani 1 1 d . . . . .
H2 H 0.526694 0.623289 0.584322 0.036 Uiso 1 1 calc R U . . .
C28 C 0.60152(15) 0.6053(2) 0.53983(10) 0.0333(6) Uani 1 1 d . . . . .
H1 H 0.636724 0.614709 0.561137 0.040 Uiso 1 1 calc R U . . .
C29 C 0.43998(15) 0.6931(2) 0.51549(9) 0.0304(6) Uani 1 1 d . . . . .
C30 C 0.48174(17) 0.7951(2) 0.50530(11) 0.0388(7) Uani 1 1 d . . . . .
H4A H 0.513797 0.806889 0.530017 0.058 Uiso 1 1 calc R U . . .
H4B H 0.452547 0.859913 0.502686 0.058 Uiso 1 1 calc R U . . .
H4C H 0.505832 0.784255 0.476603 0.058 Uiso 1 1 calc R U . . .
C31 C 0.39070(15) 0.6744(3) 0.47665(10) 0.0344(6) Uani 1 1 d . . . . .
H6A H 0.415198 0.655784 0.448802 0.052 Uiso 1 1 calc R U . . .
H6B H 0.364659 0.742067 0.471666 0.052 Uiso 1 1 calc R U . . .
H6C H 0.360585 0.613358 0.484522 0.052 Uiso 1 1 calc R U . . .
C32 C 0.40226(17) 0.7052(3) 0.56008(10) 0.0411(7) Uani 1 1 d . . . . .
H5A H 0.377770 0.636699 0.566492 0.062 Uiso 1 1 calc R U . . .
H5B H 0.370752 0.767082 0.557728 0.062 Uiso 1 1 calc R U . . .
H5C H 0.433923 0.719788 0.584796 0.062 Uiso 1 1 calc R U . . .
C33 C 0.68170(15) 0.6279(3) 0.47726(10) 0.0378(7) Uani 1 1 d . . . . .
C34 C 0.68822(19) 0.7512(3) 0.48760(16) 0.0579(10) Uani 1 1 d . . . . .
H10A H 0.650996 0.791348 0.473598 0.087 Uiso 1 1 calc R U . . .
H10B H 0.730447 0.778937 0.475230 0.087 Uiso 1 1 calc R U . . .
H10C H 0.687410 0.762644 0.520634 0.087 Uiso 1 1 calc R U . . .
C35 C 0.73780(16) 0.5642(3) 0.50045(14) 0.0538(9) Uani 1 1 d . . . . .
H9A H 0.733236 0.570843 0.533562 0.081 Uiso 1 1 calc R U . . .
H9B H 0.780902 0.594802 0.490973 0.081 Uiso 1 1 calc R U . . .
H9C H 0.735366 0.485876 0.491748 0.081 Uiso 1 1 calc R U . . .
C36 C 0.68667(19) 0.6110(4) 0.42633(13) 0.0608(11) Uani 1 1 d . . . . .
H8A H 0.682343 0.531898 0.419324 0.091 Uiso 1 1 calc R U . . .
H8B H 0.729999 0.637908 0.415536 0.091 Uiso 1 1 calc R U . . .
H8C H 0.650886 0.652159 0.411137 0.091 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 N3 1.573(2) . ?
Si1 N5 1.736(2) . ?
Si1 N4 1.904(2) 5_666 ?
Si1 N4 1.920(2) . ?
N1 C1 1.406(3) . ?
N1 C3 1.433(3) . ?
N1 B1 1.473(4) . ?
C1 C2 1.333(4) . ?
C1 H11 0.9500 . ?
B1 N3 1.396(4) . ?
B1 N2 1.468(4) . ?
N2 C2 1.394(3) . ?
N2 C15 1.429(3) . ?
C2 H12 0.9500 . ?
C3 C4 1.404(4) . ?
C3 C8 1.409(4) . ?
N4 C27 1.477(3) . ?
N4 C29 1.543(3) . ?
C4 C5 1.395(4) . ?
C4 C9 1.519(4) . ?
N5 C28 1.387(4) . ?
N5 C33 1.500(4) . ?
C5 C6 1.379(5) . ?
C5 H29 0.9500 . ?
C6 C7 1.376(5) . ?
C6 H28 0.9500 . ?
C7 C8 1.407(4) . ?
C7 H27 0.9500 . ?
C8 C12 1.519(4) . ?
C9 C11 1.526(5) . ?
C9 C10 1.530(6) . ?
C9 H34 1.0000 . ?
C10 H35A 0.9800 . ?
C10 H35B 0.9800 . ?
C10 H35C 0.9800 . ?
C11 H36A 0.9800 . ?
C11 H36B 0.9800 . ?
C11 H36C 0.9800 . ?
C12 C14 1.531(4) . ?
C12 C13 1.534(4) . ?
C12 H31 1.0000 . ?
C13 H33A 0.9800 . ?
C13 H33B 0.9800 . ?
C13 H33C 0.9800 . ?
C14 H32A 0.9800 . ?
C14 H32B 0.9800 . ?
C14 H32C 0.9800 . ?
C15 C16 1.404(4) . ?
C15 C20 1.406(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.515(5) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H16 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H15 0.9500 . ?
C20 C24 1.521(4) . ?
C21 C22 1.528(5) . ?
C21 C23 1.535(5) . ?
C21 H22 1.0000 . ?
C22 H23A 0.9800 . ?
C22 H23B 0.9800 . ?
C22 H23C 0.9800 . ?
C23 H24A 0.9800 . ?
C23 H24B 0.9800 . ?
C23 H24C 0.9800 . ?
C24 C25 1.529(5) . ?
C24 C26 1.531(4) . ?
C24 H19 1.0000 . ?
C25 H21A 0.9800 . ?
C25 H21B 0.9800 . ?
C25 H21C 0.9800 . ?
C26 H20A 0.9800 . ?
C26 H20B 0.9800 . ?
C26 H20C 0.9800 . ?
C27 C28 1.330(4) . ?
C27 H2 0.9500 . ?
C28 H1 0.9500 . ?
C29 C30 1.518(4) . ?
C29 C32 1.519(4) . ?
C29 C31 1.526(4) . ?
C30 H4A 0.9800 . ?
C30 H4B 0.9800 . ?
C30 H4C 0.9800 . ?
C31 H6A 0.9800 . ?
C31 H6B 0.9800 . ?
C31 H6C 0.9800 . ?
C32 H5A 0.9800 . ?
C32 H5B 0.9800 . ?
C32 H5C 0.9800 . ?
C33 C36 1.513(5) . ?
C33 C35 1.523(5) . ?
C33 C34 1.524(5) . ?
C34 H10A 0.9800 . ?
C34 H10B 0.9800 . ?
C34 H10C 0.9800 . ?
C35 H9A 0.9800 . ?
C35 H9B 0.9800 . ?
C35 H9C 0.9800 . ?
C36 H8A 0.9800 . ?
C36 H8B 0.9800 . ?
C36 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Si1 N5 121.46(12) . . ?
N3 Si1 N4 114.45(11) . 5_666 ?
N5 Si1 N4 111.31(11) . 5_666 ?
N3 Si1 N4 126.48(11) . . ?
N5 Si1 N4 93.59(10) . . ?
N4 Si1 N4 82.31(10) 5_666 . ?
C1 N1 C3 118.9(2) . . ?
C1 N1 B1 108.9(2) . . ?
C3 N1 B1 132.0(2) . . ?
C2 C1 N1 110.0(2) . . ?
C2 C1 H11 125.0 . . ?
N1 C1 H11 125.0 . . ?
N3 B1 N2 128.4(2) . . ?
N3 B1 N1 130.0(2) . . ?
N2 B1 N1 101.6(2) . . ?
C2 N2 C15 118.4(2) . . ?
C2 N2 B1 110.0(2) . . ?
C15 N2 B1 131.1(2) . . ?
C1 C2 N2 109.5(2) . . ?
C1 C2 H12 125.3 . . ?
N2 C2 H12 125.3 . . ?
B1 N3 Si1 171.5(2) . . ?
C4 C3 C8 121.6(3) . . ?
C4 C3 N1 119.2(2) . . ?
C8 C3 N1 119.1(2) . . ?
C27 N4 C29 110.3(2) . . ?
C27 N4 Si1 100.06(16) . 5_666 ?
C29 N4 Si1 123.56(17) . 5_666 ?
C27 N4 Si1 101.19(16) . . ?
C29 N4 Si1 120.29(16) . . ?
Si1 N4 Si1 97.70(10) 5_666 . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C9 120.8(3) . . ?
C3 C4 C9 121.1(3) . . ?
C28 N5 C33 116.6(2) . . ?
C28 N5 Si1 108.32(18) . . ?
C33 N5 Si1 132.57(19) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H29 119.2 . . ?
C4 C5 H29 119.2 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H28 120.1 . . ?
C5 C6 H28 120.1 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H27 119.3 . . ?
C8 C7 H27 119.3 . . ?
C7 C8 C3 117.4(3) . . ?
C7 C8 C12 120.4(3) . . ?
C3 C8 C12 122.1(2) . . ?
C4 C9 C11 113.4(3) . . ?
C4 C9 C10 110.4(3) . . ?
C11 C9 C10 109.2(3) . . ?
C4 C9 H34 107.9 . . ?
C11 C9 H34 107.9 . . ?
C10 C9 H34 107.9 . . ?
C9 C10 H35A 109.5 . . ?
C9 C10 H35B 109.5 . . ?
H35A C10 H35B 109.5 . . ?
C9 C10 H35C 109.5 . . ?
H35A C10 H35C 109.5 . . ?
H35B C10 H35C 109.5 . . ?
C9 C11 H36A 109.5 . . ?
C9 C11 H36B 109.5 . . ?
H36A C11 H36B 109.5 . . ?
C9 C11 H36C 109.5 . . ?
H36A C11 H36C 109.5 . . ?
H36B C11 H36C 109.5 . . ?
C8 C12 C14 111.0(2) . . ?
C8 C12 C13 113.2(3) . . ?
C14 C12 C13 108.5(2) . . ?
C8 C12 H31 108.0 . . ?
C14 C12 H31 108.0 . . ?
C13 C12 H31 108.0 . . ?
C12 C13 H33A 109.5 . . ?
C12 C13 H33B 109.5 . . ?
H33A C13 H33B 109.5 . . ?
C12 C13 H33C 109.5 . . ?
H33A C13 H33C 109.5 . . ?
H33B C13 H33C 109.5 . . ?
C12 C14 H32A 109.5 . . ?
C12 C14 H32B 109.5 . . ?
H32A C14 H32B 109.5 . . ?
C12 C14 H32C 109.5 . . ?
H32A C14 H32C 109.5 . . ?
H32B C14 H32C 109.5 . . ?
C16 C15 C20 121.2(3) . . ?
C16 C15 N2 118.8(2) . . ?
C20 C15 N2 119.9(2) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C21 119.5(3) . . ?
C15 C16 C21 122.0(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H16 119.9 . . ?
C19 C18 H16 119.9 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H15 119.4 . . ?
C20 C19 H15 119.4 . . ?
C19 C20 C15 117.9(3) . . ?
C19 C20 C24 122.0(3) . . ?
C15 C20 C24 120.1(2) . . ?
C16 C21 C22 113.0(3) . . ?
C16 C21 C23 110.9(3) . . ?
C22 C21 C23 109.8(3) . . ?
C16 C21 H22 107.7 . . ?
C22 C21 H22 107.7 . . ?
C23 C21 H22 107.7 . . ?
C21 C22 H23A 109.5 . . ?
C21 C22 H23B 109.5 . . ?
H23A C22 H23B 109.5 . . ?
C21 C22 H23C 109.5 . . ?
H23A C22 H23C 109.5 . . ?
H23B C22 H23C 109.5 . . ?
C21 C23 H24A 109.5 . . ?
C21 C23 H24B 109.5 . . ?
H24A C23 H24B 109.5 . . ?
C21 C23 H24C 109.5 . . ?
H24A C23 H24C 109.5 . . ?
H24B C23 H24C 109.5 . . ?
C20 C24 C25 110.3(3) . . ?
C20 C24 C26 113.8(3) . . ?
C25 C24 C26 109.5(3) . . ?
C20 C24 H19 107.7 . . ?
C25 C24 H19 107.7 . . ?
C26 C24 H19 107.7 . . ?
C24 C25 H21A 109.5 . . ?
C24 C25 H21B 109.5 . . ?
H21A C25 H21B 109.5 . . ?
C24 C25 H21C 109.5 . . ?
H21A C25 H21C 109.5 . . ?
H21B C25 H21C 109.5 . . ?
C24 C26 H20A 109.5 . . ?
C24 C26 H20B 109.5 . . ?
H20A C26 H20B 109.5 . . ?
C24 C26 H20C 109.5 . . ?
H20A C26 H20C 109.5 . . ?
H20B C26 H20C 109.5 . . ?
C28 C27 N4 116.3(2) . . ?
C28 C27 H2 121.9 . . ?
N4 C27 H2 121.9 . . ?
C27 C28 N5 119.4(3) . . ?
C27 C28 H1 120.3 . . ?
N5 C28 H1 120.3 . . ?
C30 C29 C32 111.5(2) . . ?
C30 C29 C31 109.2(2) . . ?
C32 C29 C31 109.7(3) . . ?
C30 C29 N4 108.1(2) . . ?
C32 C29 N4 109.9(2) . . ?
C31 C29 N4 108.4(2) . . ?
C29 C30 H4A 109.5 . . ?
C29 C30 H4B 109.5 . . ?
H4A C30 H4B 109.5 . . ?
C29 C30 H4C 109.5 . . ?
H4A C30 H4C 109.5 . . ?
H4B C30 H4C 109.5 . . ?
C29 C31 H6A 109.5 . . ?
C29 C31 H6B 109.5 . . ?
H6A C31 H6B 109.5 . . ?
C29 C31 H6C 109.5 . . ?
H6A C31 H6C 109.5 . . ?
H6B C31 H6C 109.5 . . ?
C29 C32 H5A 109.5 . . ?
C29 C32 H5B 109.5 . . ?
H5A C32 H5B 109.5 . . ?
C29 C32 H5C 109.5 . . ?
H5A C32 H5C 109.5 . . ?
H5B C32 H5C 109.5 . . ?
N5 C33 C36 110.0(2) . . ?
N5 C33 C35 109.7(3) . . ?
C36 C33 C35 109.0(3) . . ?
N5 C33 C34 109.4(3) . . ?
C36 C33 C34 108.9(3) . . ?
C35 C33 C34 109.9(3) . . ?
C33 C34 H10A 109.5 . . ?
C33 C34 H10B 109.5 . . ?
H10A C34 H10B 109.5 . . ?
C33 C34 H10C 109.5 . . ?
H10A C34 H10C 109.5 . . ?
H10B C34 H10C 109.5 . . ?
C33 C35 H9A 109.5 . . ?
C33 C35 H9B 109.5 . . ?
H9A C35 H9B 109.5 . . ?
C33 C35 H9C 109.5 . . ?
H9A C35 H9C 109.5 . . ?
H9B C35 H9C 109.5 . . ?
C33 C36 H8A 109.5 . . ?
C33 C36 H8B 109.5 . . ?
H8A C36 H8B 109.5 . . ?
C33 C36 H8C 109.5 . . ?
H8A C36 H8C 109.5 . . ?
H8B C36 H8C 109.5 . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_cj1373
_database_code_depnum_ccdc_archive 'CCDC 1936050'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 B N5 O Si'
_chemical_formula_sum            'C36 H58 B N5 O Si'
_chemical_formula_weight         615.77

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'
B B 0.0090 0.0039 '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      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                   12.6357(2)
_cell_length_b                   20.6176(3)
_cell_length_c                   14.6141(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.935(2)
_cell_angle_gamma                90
_cell_volume                     3750.14(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9555
_cell_measurement_theta_min      3.7280
_cell_measurement_theta_max      76.7450

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.16237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
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       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33263
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.745
_diffrn_reflns_theta_max         72.292
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8701
_reflns_number_gt                7105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'SHEXLS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Data were processed as a two component twin using the twin data reduction in 
 CrysAlisPro and refined using a single component hklf5 format.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5005 29041 9563 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4995 0 9563 nmt -0.1736 -0.0014 0.8261 0.0015 -0.9997 -0.0028 1.1743 0.0015
0.1733
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.8471° 
 around [0.58 -0.00 0.82] (reciprocal) or [0.71 -0.00 0.71] (direct)
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1720P)²+0.2016P] 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         8701
_refine_ls_number_parameters     420
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2249
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.92588(5) 0.15714(3) 0.52930(5) 0.0242(2) Uani 1 1 d . . . . .
O1 O 0.90616(15) 0.23126(8) 0.49136(14) 0.0345(4) Uani 1 1 d D . . . .
N1 N 1.09467(16) 0.27145(9) 0.69470(14) 0.0236(4) Uani 1 1 d . . . . .
N2 N 1.16125(15) 0.17919(8) 0.76810(13) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.80884(16) 0.12348(10) 0.55429(16) 0.0294(5) Uani 1 1 d . . . . .
N4 N 0.93461(17) 0.09973(10) 0.44441(15) 0.0286(5) Uani 1 1 d . . . . .
N5 N 1.03473(16) 0.15767(9) 0.61748(15) 0.0263(4) Uani 1 1 d . . . . .
C1 C 1.16394(19) 0.28718(11) 0.77853(17) 0.0257(5) Uani 1 1 d . . . . .
H1A H 1.180062 0.329928 0.800937 0.031 Uiso 1 1 calc R U . . .
C2 C 1.20343(19) 0.23268(11) 0.82162(16) 0.0254(5) Uani 1 1 d . . . . .
H2 H 1.251964 0.230641 0.878947 0.030 Uiso 1 1 calc R U . . .
C3 C 1.05224(19) 0.32201(11) 0.63236(17) 0.0254(5) Uani 1 1 d . . . . .
C4 C 0.9690(2) 0.36176(11) 0.65411(19) 0.0309(6) Uani 1 1 d . . . . .
C5 C 0.9280(2) 0.41028(13) 0.5904(2) 0.0401(7) Uani 1 1 d . . . . .
H5A H 0.872300 0.437762 0.603823 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9668(3) 0.41883(13) 0.5092(2) 0.0416(7) Uani 1 1 d . . . . .
H6 H 0.936141 0.451097 0.466278 0.050 Uiso 1 1 calc R U . . .
C7 C 1.0501(3) 0.38086(13) 0.48937(19) 0.0376(6) Uani 1 1 d . . . . .
H7 H 1.077093 0.388011 0.433453 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0954(2) 0.33180(11) 0.55067(18) 0.0295(5) Uani 1 1 d . . . . .
C9 C 0.9238(2) 0.35414(12) 0.7432(2) 0.0354(6) Uani 1 1 d . . . . .
H9 H 0.947012 0.310900 0.770551 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8004(3) 0.35621(16) 0.7266(3) 0.0495(8) Uani 1 1 d . . . . .
H10A H 0.775931 0.400461 0.710074 0.074 Uiso 1 1 calc R U . . .
H10B H 0.774753 0.342873 0.783314 0.074 Uiso 1 1 calc R U . . .
H10C H 0.771839 0.326635 0.675825 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9688(3) 0.40669(15) 0.8145(2) 0.0481(8) Uani 1 1 d . . . . .
H11A H 1.047035 0.402113 0.830539 0.072 Uiso 1 1 calc R U . . .
H11B H 0.936893 0.401625 0.870606 0.072 Uiso 1 1 calc R U . . .
H11C H 0.951177 0.449708 0.787637 0.072 Uiso 1 1 calc R U . . .
C12 C 1.1884(2) 0.29065(13) 0.52863(19) 0.0349(6) Uani 1 1 d . . . . .
H12 H 1.174699 0.244945 0.546258 0.042 Uiso 1 1 calc R U . . .
C13 C 1.2948(3) 0.31144(16) 0.5875(2) 0.0469(7) Uani 1 1 d . . . . .
H13A H 1.311318 0.356076 0.571699 0.070 Uiso 1 1 calc R U . . .
H13B H 1.352262 0.282522 0.575122 0.070 Uiso 1 1 calc R U . . .
H13C H 1.289128 0.309060 0.653446 0.070 Uiso 1 1 calc R U . . .
C14 C 1.1972(3) 0.29030(17) 0.4254(2) 0.0513(8) Uani 1 1 d . . . . .
H14A H 1.127843 0.277928 0.388521 0.077 Uiso 1 1 calc R U . . .
H14B H 1.252236 0.259051 0.414750 0.077 Uiso 1 1 calc R U . . .
H14C H 1.217089 0.333691 0.406874 0.077 Uiso 1 1 calc R U . . .
C15 C 1.19623(18) 0.11402(10) 0.79141(17) 0.0246(5) Uani 1 1 d . . . . .
C16 C 1.1480(2) 0.07896(12) 0.85545(18) 0.0293(5) Uani 1 1 d . . . . .
C17 C 1.1852(2) 0.01578(12) 0.8776(2) 0.0348(6) Uani 1 1 d . . . . .
H17 H 1.153818 -0.009000 0.920777 0.042 Uiso 1 1 calc R U . . .
C18 C 1.2661(2) -0.01086(12) 0.8381(2) 0.0366(6) Uani 1 1 d . . . . .
H18 H 1.290435 -0.053614 0.854381 0.044 Uiso 1 1 calc R U . . .
C19 C 1.3125(2) 0.02440(12) 0.7747(2) 0.0346(6) Uani 1 1 d . . . . .
H19 H 1.368099 0.005373 0.747477 0.042 Uiso 1 1 calc R U . . .
C20 C 1.27870(19) 0.08738(11) 0.75003(18) 0.0273(5) Uani 1 1 d . . . . .
C21 C 1.0594(2) 0.10779(13) 0.9011(2) 0.0348(6) Uani 1 1 d . . . . .
H21 H 1.038239 0.150280 0.870290 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9592(2) 0.06458(16) 0.8887(2) 0.0443(7) Uani 1 1 d . . . . .
H22A H 0.931167 0.059178 0.822330 0.066 Uiso 1 1 calc R U . . .
H22B H 0.904285 0.084866 0.919087 0.066 Uiso 1 1 calc R U . . .
H22C H 0.978185 0.022054 0.916779 0.066 Uiso 1 1 calc R U . . .
C23 C 1.1016(3) 0.12121(16) 1.0042(2) 0.0492(8) Uani 1 1 d . . . . .
H23A H 1.123363 0.080299 1.036094 0.074 Uiso 1 1 calc R U . . .
H23B H 1.044774 0.141473 1.032329 0.074 Uiso 1 1 calc R U . . .
H23C H 1.163537 0.150445 1.010033 0.074 Uiso 1 1 calc R U . . .
C24 C 1.3333(2) 0.12741(13) 0.68428(19) 0.0329(6) Uani 1 1 d . . . . .
H24 H 1.279480 0.159284 0.652622 0.039 Uiso 1 1 calc R U . . .
C25 C 1.4262(2) 0.16606(15) 0.7403(2) 0.0428(7) Uani 1 1 d . . . . .
H25A H 1.398705 0.193566 0.785633 0.064 Uiso 1 1 calc R U . . .
H25B H 1.459414 0.193316 0.698159 0.064 Uiso 1 1 calc R U . . .
H25C H 1.479919 0.136007 0.772979 0.064 Uiso 1 1 calc R U . . .
C26 C 1.3734(2) 0.08763(16) 0.6089(2) 0.0426(7) Uani 1 1 d . . . . .
H26A H 1.430314 0.058117 0.637661 0.064 Uiso 1 1 calc R U . . .
H26B H 1.401778 0.116856 0.566072 0.064 Uiso 1 1 calc R U . . .
H26C H 1.313726 0.062394 0.574488 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7688(2) 0.07904(13) 0.4834(2) 0.0357(6) Uani 1 1 d . . . . .
H27 H 0.699839 0.059577 0.478093 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8356(2) 0.06669(13) 0.4246(2) 0.0349(6) Uani 1 1 d . . . . .
H28 H 0.818086 0.037936 0.373470 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7390(2) 0.14582(13) 0.6185(2) 0.0357(6) Uani 1 1 d . . . . .
C30 C 0.6475(3) 0.18747(16) 0.5662(3) 0.0494(8) Uani 1 1 d . . . . .
H30A H 0.677685 0.223694 0.535764 0.074 Uiso 1 1 calc R U . . .
H30B H 0.603914 0.204402 0.610220 0.074 Uiso 1 1 calc R U . . .
H30C H 0.602329 0.160911 0.519290 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6933(3) 0.08768(16) 0.6643(3) 0.0480(8) Uani 1 1 d . . . . .
H31A H 0.646010 0.062596 0.617015 0.072 Uiso 1 1 calc R U . . .
H31B H 0.652288 0.103225 0.711105 0.072 Uiso 1 1 calc R U . . .
H31C H 0.752430 0.060071 0.694245 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8073(3) 0.18597(17) 0.6949(2) 0.0484(8) Uani 1 1 d . . . . .
H32A H 0.863739 0.158545 0.729535 0.073 Uiso 1 1 calc R U . . .
H32B H 0.761633 0.202828 0.737252 0.073 Uiso 1 1 calc R U . . .
H32C H 0.840224 0.222247 0.666750 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0121(2) 0.09231(13) 0.37997(19) 0.0336(6) Uani 1 1 d . . . . .
C34 C 1.0244(3) 0.02063(14) 0.3569(2) 0.0453(7) Uani 1 1 d . . . . .
H34A H 1.040885 -0.004402 0.414571 0.068 Uiso 1 1 calc R U . . .
H34B H 1.082859 0.015628 0.321258 0.068 Uiso 1 1 calc R U . . .
H34C H 0.957208 0.004734 0.319949 0.068 Uiso 1 1 calc R U . . .
C35 C 0.9728(3) 0.12997(17) 0.2907(2) 0.0518(8) Uani 1 1 d . . . . .
H35A H 0.902001 0.113704 0.261732 0.078 Uiso 1 1 calc R U . . .
H35B H 1.023677 0.124272 0.247776 0.078 Uiso 1 1 calc R U . . .
H35C H 0.967340 0.176126 0.305236 0.078 Uiso 1 1 calc R U . . .
C36 C 1.1215(3) 0.11577(19) 0.4291(2) 0.0523(8) Uani 1 1 d . . . . .
H36A H 1.118592 0.162566 0.440136 0.078 Uiso 1 1 calc R U . . .
H36B H 1.175611 0.106720 0.390109 0.078 Uiso 1 1 calc R U . . .
H36C H 1.140811 0.093128 0.488578 0.078 Uiso 1 1 calc R U . . .
B1 B 1.0907(2) 0.20140(12) 0.68667(18) 0.0215(5) Uani 1 1 d . . . . .
H1 H 0.946(4) 0.2597(18) 0.524(3) 0.083(15) Uiso 1 1 d D . . . .
H5 H 1.061(4) 0.113(2) 0.632(4) 0.088(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6301(18) . ?
Si1 N5 1.715(2) . ?
Si1 N3 1.729(2) . ?
Si1 N4 1.732(2) . ?
O1 H1 0.86(2) . ?
N1 C1 1.415(3) . ?
N1 C3 1.427(3) . ?
N1 B1 1.449(3) . ?
N2 C2 1.403(3) . ?
N2 B1 1.433(3) . ?
N2 C15 1.437(3) . ?
N3 C27 1.410(3) . ?
N3 C29 1.468(3) . ?
N4 C28 1.410(3) . ?
N4 C33 1.479(3) . ?
N5 B1 1.445(3) . ?
N5 H5 0.98(5) . ?
C1 C2 1.342(3) . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 C8 1.410(4) . ?
C3 C4 1.413(4) . ?
C4 C5 1.403(4) . ?
C4 C9 1.517(4) . ?
C5 C6 1.371(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(4) . ?
C7 H7 0.9500 . ?
C8 C12 1.529(4) . ?
C9 C10 1.537(4) . ?
C9 C11 1.542(4) . ?
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 1.527(4) . ?
C12 C14 1.532(4) . ?
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 1.402(4) . ?
C15 C20 1.404(4) . ?
C16 C17 1.404(3) . ?
C16 C21 1.520(4) . ?
C17 C18 1.372(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.520(4) . ?
C21 C22 1.533(4) . ?
C21 C23 1.534(4) . ?
C21 H21 1.0000 . ?
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 C26 1.529(4) . ?
C24 C25 1.534(4) . ?
C24 H24 1.0000 . ?
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 C28 1.329(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C32 1.531(4) . ?
C29 C30 1.534(4) . ?
C29 C31 1.534(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.523(4) . ?
C33 C35 1.526(4) . ?
C33 C34 1.530(4) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 N5 107.78(10) . . ?
O1 Si1 N3 111.23(10) . . ?
N5 Si1 N3 116.63(11) . . ?
O1 Si1 N4 114.96(11) . . ?
N5 Si1 N4 113.62(10) . . ?
N3 Si1 N4 92.26(10) . . ?
Si1 O1 H1 114(3) . . ?
C1 N1 C3 119.58(18) . . ?
C1 N1 B1 107.83(18) . . ?
C3 N1 B1 132.25(19) . . ?
C2 N2 B1 109.49(18) . . ?
C2 N2 C15 122.09(19) . . ?
B1 N2 C15 128.13(19) . . ?
C27 N3 C29 119.6(2) . . ?
C27 N3 Si1 108.51(18) . . ?
C29 N3 Si1 129.74(17) . . ?
C28 N4 C33 118.8(2) . . ?
C28 N4 Si1 108.25(18) . . ?
C33 N4 Si1 131.14(17) . . ?
B1 N5 Si1 139.63(17) . . ?
B1 N5 H5 109(3) . . ?
Si1 N5 H5 111(3) . . ?
C2 C1 N1 109.8(2) . . ?
C2 C1 H1A 125.1 . . ?
N1 C1 H1A 125.1 . . ?
C1 C2 N2 108.8(2) . . ?
C1 C2 H2 125.6 . . ?
N2 C2 H2 125.6 . . ?
C8 C3 C4 121.3(2) . . ?
C8 C3 N1 119.2(2) . . ?
C4 C3 N1 119.5(2) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C9 119.5(2) . . ?
C3 C4 C9 122.6(2) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 117.9(2) . . ?
C7 C8 C12 120.6(3) . . ?
C3 C8 C12 121.5(2) . . ?
C4 C9 C10 112.5(3) . . ?
C4 C9 C11 110.9(2) . . ?
C10 C9 C11 109.5(3) . . ?
C4 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
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 C8 111.1(2) . . ?
C13 C12 C14 110.5(3) . . ?
C8 C12 C14 113.5(3) . . ?
C13 C12 H12 107.1 . . ?
C8 C12 H12 107.1 . . ?
C14 C12 H12 107.1 . . ?
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 . . ?
C16 C15 C20 121.7(2) . . ?
C16 C15 N2 119.3(2) . . ?
C20 C15 N2 119.0(2) . . ?
C15 C16 C17 117.8(2) . . ?
C15 C16 C21 121.9(2) . . ?
C17 C16 C21 120.3(2) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.0(2) . . ?
C19 C20 C24 121.1(2) . . ?
C15 C20 C24 120.8(2) . . ?
C16 C21 C22 112.1(2) . . ?
C16 C21 C23 110.1(2) . . ?
C22 C21 C23 111.1(2) . . ?
C16 C21 H21 107.7 . . ?
C22 C21 H21 107.7 . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 114.0(2) . . ?
C20 C24 C25 109.5(2) . . ?
C26 C24 C25 110.2(2) . . ?
C20 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
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 . . ?
C28 C27 N3 114.3(2) . . ?
C28 C27 H27 122.8 . . ?
N3 C27 H27 122.8 . . ?
C27 C28 N4 114.5(2) . . ?
C27 C28 H28 122.7 . . ?
N4 C28 H28 122.7 . . ?
N3 C29 C32 108.1(2) . . ?
N3 C29 C30 110.0(2) . . ?
C32 C29 C30 110.0(3) . . ?
N3 C29 C31 110.3(2) . . ?
C32 C29 C31 108.1(3) . . ?
C30 C29 C31 110.3(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C36 108.3(2) . . ?
N4 C33 C35 109.8(2) . . ?
C36 C33 C35 112.1(3) . . ?
N4 C33 C34 110.1(2) . . ?
C36 C33 C34 107.0(3) . . ?
C35 C33 C34 109.5(2) . . ?
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 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 B1 N5 122.7(2) . . ?
N2 B1 N1 104.08(19) . . ?
N5 B1 N1 133.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 N3 C27 105.07(18) . . . . ?
N5 Si1 N3 C27 -130.79(17) . . . . ?
N4 Si1 N3 C27 -12.86(18) . . . . ?
O1 Si1 N3 C29 -57.8(3) . . . . ?
N5 Si1 N3 C29 66.3(3) . . . . ?
N4 Si1 N3 C29 -175.7(2) . . . . ?
O1 Si1 N4 C28 -101.59(19) . . . . ?
N5 Si1 N4 C28 133.58(18) . . . . ?
N3 Si1 N4 C28 13.12(19) . . . . ?
O1 Si1 N4 C33 62.2(3) . . . . ?
N5 Si1 N4 C33 -62.6(3) . . . . ?
N3 Si1 N4 C33 177.0(2) . . . . ?
O1 Si1 N5 B1 26.5(3) . . . . ?
N3 Si1 N5 B1 -99.4(3) . . . . ?
N4 Si1 N5 B1 155.1(3) . . . . ?
C3 N1 C1 C2 -173.4(2) . . . . ?
B1 N1 C1 C2 0.7(3) . . . . ?
N1 C1 C2 N2 -0.3(3) . . . . ?
B1 N2 C2 C1 -0.2(3) . . . . ?
C15 N2 C2 C1 174.0(2) . . . . ?
C1 N1 C3 C8 104.3(3) . . . . ?
B1 N1 C3 C8 -68.1(3) . . . . ?
C1 N1 C3 C4 -74.9(3) . . . . ?
B1 N1 C3 C4 112.7(3) . . . . ?
C8 C3 C4 C5 1.9(4) . . . . ?
N1 C3 C4 C5 -179.0(2) . . . . ?
C8 C3 C4 C9 -177.6(2) . . . . ?
N1 C3 C4 C9 1.6(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C9 C4 C5 C6 179.9(3) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C6 C7 C8 C3 0.8(4) . . . . ?
C6 C7 C8 C12 -179.2(2) . . . . ?
C4 C3 C8 C7 -2.5(3) . . . . ?
N1 C3 C8 C7 178.4(2) . . . . ?
C4 C3 C8 C12 177.6(2) . . . . ?
N1 C3 C8 C12 -1.6(3) . . . . ?
C5 C4 C9 C10 45.7(3) . . . . ?
C3 C4 C9 C10 -134.9(3) . . . . ?
C5 C4 C9 C11 -77.4(3) . . . . ?
C3 C4 C9 C11 102.1(3) . . . . ?
C7 C8 C12 C13 104.1(3) . . . . ?
C3 C8 C12 C13 -75.9(3) . . . . ?
C7 C8 C12 C14 -21.1(3) . . . . ?
C3 C8 C12 C14 158.8(2) . . . . ?
C2 N2 C15 C16 85.4(3) . . . . ?
B1 N2 C15 C16 -101.6(3) . . . . ?
C2 N2 C15 C20 -94.0(3) . . . . ?
B1 N2 C15 C20 79.1(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
N2 C15 C16 C17 -179.1(2) . . . . ?
C20 C15 C16 C21 179.5(2) . . . . ?
N2 C15 C16 C21 0.1(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C21 C16 C17 C18 -179.1(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C18 C19 C20 C24 176.8(2) . . . . ?
C16 C15 C20 C19 -0.2(3) . . . . ?
N2 C15 C20 C19 179.1(2) . . . . ?
C16 C15 C20 C24 -177.1(2) . . . . ?
N2 C15 C20 C24 2.2(3) . . . . ?
C15 C16 C21 C22 126.4(3) . . . . ?
C17 C16 C21 C22 -54.4(3) . . . . ?
C15 C16 C21 C23 -109.3(3) . . . . ?
C17 C16 C21 C23 69.9(3) . . . . ?
C19 C20 C24 C26 33.9(3) . . . . ?
C15 C20 C24 C26 -149.3(2) . . . . ?
C19 C20 C24 C25 -90.1(3) . . . . ?
C15 C20 C24 C25 86.6(3) . . . . ?
C29 N3 C27 C28 174.3(2) . . . . ?
Si1 N3 C27 C28 9.4(3) . . . . ?
N3 C27 C28 N4 0.6(4) . . . . ?
C33 N4 C28 C27 -176.4(2) . . . . ?
Si1 N4 C28 C27 -10.3(3) . . . . ?
C27 N3 C29 C32 172.6(2) . . . . ?
Si1 N3 C29 C32 -26.1(3) . . . . ?
C27 N3 C29 C30 -67.3(3) . . . . ?
Si1 N3 C29 C30 94.0(3) . . . . ?
C27 N3 C29 C31 54.6(3) . . . . ?
Si1 N3 C29 C31 -144.1(2) . . . . ?
C28 N4 C33 C36 -164.1(3) . . . . ?
Si1 N4 C33 C36 33.5(3) . . . . ?
C28 N4 C33 C35 73.2(3) . . . . ?
Si1 N4 C33 C35 -89.2(3) . . . . ?
C28 N4 C33 C34 -47.4(3) . . . . ?
Si1 N4 C33 C34 150.2(2) . . . . ?
C2 N2 B1 N5 179.9(2) . . . . ?
C15 N2 B1 N5 6.1(4) . . . . ?
C2 N2 B1 N1 0.7(2) . . . . ?
C15 N2 B1 N1 -173.1(2) . . . . ?
Si1 N5 B1 N2 160.4(2) . . . . ?
Si1 N5 B1 N1 -20.6(5) . . . . ?
C1 N1 B1 N2 -0.8(2) . . . . ?
C3 N1 B1 N2 172.3(2) . . . . ?
C1 N1 B1 N5 -180.0(3) . . . . ?
C3 N1 B1 N5 -6.9(4) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Cj1368
_database_code_depnum_ccdc_archive 'CCDC 1936047'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-18 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            'C27 H36 B N3 O'
_chemical_formula_weight         429.40

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'
B B 0.0090 0.0039 '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'

_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                   12.69160(10)
_cell_length_b                   9.19770(10)
_cell_length_c                   22.4558(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.8040(10)
_cell_angle_gamma                90
_cell_volume                     2602.88(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19135
_cell_measurement_theta_min      3.4960
_cell_measurement_theta_max      76.7250

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_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            26554
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.507
_diffrn_reflns_theta_max         68.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4838
_reflns_number_gt                4481
_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)+(0.0603P)²+0.8536P] 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         4838
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
O1 O 0.72107(10) 0.32243(11) 0.39964(5) 0.0527(3) Uani 1 1 d . . . . .
N1 N 0.68197(8) 0.57167(11) 0.39411(5) 0.0270(2) Uani 1 1 d . . . . .
C1 C 0.70400(10) 0.44812(14) 0.39714(5) 0.0292(3) Uani 1 1 d . . . . .
B1 B 0.69556(10) 0.72664(14) 0.39190(5) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.78731(7) 0.80804(10) 0.41366(4) 0.0205(2) Uani 1 1 d . . . . .
C2 C 0.76485(9) 0.95507(13) 0.40120(5) 0.0231(2) Uani 1 1 d . . . . .
H2 H 0.8181(12) 1.0322(17) 0.4134(6) 0.030(4) Uiso 1 1 d . . . . .
N3 N 0.61923(7) 0.82881(10) 0.36667(4) 0.0199(2) Uani 1 1 d . . . . .
C3 C 0.66539(9) 0.96712(13) 0.37381(5) 0.0234(3) Uani 1 1 d . . . . .
H3 H 0.6262(12) 1.0522(17) 0.3603(7) 0.031(4) Uiso 1 1 d . . . . .
C4 C 0.89126(8) 0.75752(12) 0.43664(5) 0.0213(2) Uani 1 1 d . . . . .
C5 C 0.95501(9) 0.69423(13) 0.39670(5) 0.0254(3) Uani 1 1 d . . . . .
C6 C 1.05632(10) 0.64815(15) 0.41979(6) 0.0320(3) Uani 1 1 d . . . . .
H6 H 1.101115 0.605061 0.393696 0.038 Uiso 1 1 calc R U . . .
C7 C 1.09273(10) 0.66392(16) 0.47973(6) 0.0357(3) Uani 1 1 d . . . . .
H7 H 1.162144 0.632068 0.494470 0.043 Uiso 1 1 calc R U . . .
C8 C 1.02847(10) 0.72608(15) 0.51863(6) 0.0311(3) Uani 1 1 d . . . . .
H8 H 1.054324 0.736308 0.559878 0.037 Uiso 1 1 calc R U . . .
C9 C 0.92648(9) 0.77368(13) 0.49794(5) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.91779(10) 0.67740(15) 0.33021(6) 0.0306(3) Uani 1 1 d . . . . .
H10 H 0.841024 0.704783 0.323933 0.037 Uiso 1 1 calc R U . . .
C11 C 0.92610(17) 0.5210(2) 0.30946(8) 0.0644(5) Uani 1 1 d . . . . .
H11A H 0.892612 0.511969 0.268004 0.097 Uiso 1 1 calc R U . . .
H11B H 0.890029 0.456848 0.335411 0.097 Uiso 1 1 calc R U . . .
H11C H 1.001011 0.493288 0.311587 0.097 Uiso 1 1 calc R U . . .
C12 C 0.9760(2) 0.7805(3) 0.29344(8) 0.0842(8) Uani 1 1 d . . . . .
H12A H 0.962120 0.880874 0.304928 0.126 Uiso 1 1 calc R U . . .
H12B H 0.951394 0.766659 0.250786 0.126 Uiso 1 1 calc R U . . .
H12C H 1.052372 0.761070 0.300701 0.126 Uiso 1 1 calc R U . . .
C13 C 0.85304(9) 0.83575(14) 0.54047(5) 0.0264(3) Uani 1 1 d . . . . .
H13 H 0.804912 0.906692 0.517015 0.032 Uiso 1 1 calc R U . . .
C14 C 0.78334(13) 0.71588(17) 0.56170(7) 0.0448(4) Uani 1 1 d . . . . .
H14A H 0.827790 0.645841 0.586105 0.067 Uiso 1 1 calc R U . . .
H14B H 0.745752 0.666167 0.526855 0.067 Uiso 1 1 calc R U . . .
H14C H 0.731692 0.758601 0.585773 0.067 Uiso 1 1 calc R U . . .
C15 C 0.91111(12) 0.91808(19) 0.59347(7) 0.0431(4) Uani 1 1 d . . . . .
H15A H 0.955851 0.850406 0.618951 0.065 Uiso 1 1 calc R U . . .
H15B H 0.859227 0.962802 0.616850 0.065 Uiso 1 1 calc R U . . .
H15C H 0.955572 0.993959 0.578663 0.065 Uiso 1 1 calc R U . . .
C16 C 0.51497(9) 0.80586(12) 0.33546(5) 0.0207(2) Uani 1 1 d . . . . .
C17 C 0.42869(9) 0.79282(13) 0.36868(5) 0.0250(3) Uani 1 1 d . . . . .
C18 C 0.32846(10) 0.76885(15) 0.33719(6) 0.0320(3) Uani 1 1 d . . . . .
H18 H 0.268601 0.759630 0.358622 0.038 Uiso 1 1 calc R U . . .
C19 C 0.31514(10) 0.75838(15) 0.27551(6) 0.0344(3) Uani 1 1 d . . . . .
H19 H 0.246522 0.741273 0.254855 0.041 Uiso 1 1 calc R U . . .
C20 C 0.40143(10) 0.77272(14) 0.24355(6) 0.0305(3) Uani 1 1 d . . . . .
H20 H 0.391184 0.765557 0.201051 0.037 Uiso 1 1 calc R U . . .
C21 C 0.50310(9) 0.79749(12) 0.27267(5) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.44225(10) 0.80140(16) 0.43662(6) 0.0316(3) Uani 1 1 d . . . . .
H22 H 0.517123 0.831062 0.449983 0.038 Uiso 1 1 calc R U . . .
C23 C 0.42425(17) 0.6526(2) 0.46374(8) 0.0568(5) Uani 1 1 d . . . . .
H23A H 0.350921 0.621637 0.451762 0.085 Uiso 1 1 calc R U . . .
H23B H 0.437187 0.658836 0.507567 0.085 Uiso 1 1 calc R U . . .
H23C H 0.473086 0.581840 0.449322 0.085 Uiso 1 1 calc R U . . .
C24 C 0.36928(13) 0.9142(2) 0.45971(7) 0.0500(4) Uani 1 1 d . . . . .
H24A H 0.382559 1.009337 0.442416 0.075 Uiso 1 1 calc R U . . .
H24B H 0.383097 0.919679 0.503527 0.075 Uiso 1 1 calc R U . . .
H24C H 0.295192 0.886231 0.448068 0.075 Uiso 1 1 calc R U . . .
C25 C 0.59770(10) 0.81110(14) 0.23725(5) 0.0269(3) Uani 1 1 d . . . . .
H25 H 0.653420 0.868993 0.262034 0.032 Uiso 1 1 calc R U . . .
C26 C 0.64455(11) 0.66117(15) 0.22688(6) 0.0331(3) Uani 1 1 d . . . . .
H26A H 0.592218 0.602690 0.201732 0.050 Uiso 1 1 calc R U . . .
H26B H 0.662946 0.612449 0.265522 0.050 Uiso 1 1 calc R U . . .
H26C H 0.708471 0.672373 0.206734 0.050 Uiso 1 1 calc R U . . .
C27 C 0.57088(12) 0.89059(16) 0.17749(6) 0.0382(3) Uani 1 1 d . . . . .
H27A H 0.636321 0.909808 0.159649 0.057 Uiso 1 1 calc R U . . .
H27B H 0.535627 0.982839 0.184382 0.057 Uiso 1 1 calc R U . . .
H27C H 0.523521 0.830026 0.150179 0.057 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
O1 C1 1.1763(16) . ?
N1 C1 1.1703(16) . ?
N1 B1 1.4374(17) . ?
B1 N3 1.4185(16) . ?
B1 N2 1.4214(16) . ?
N2 C2 1.4034(15) . ?
N2 C4 1.4357(14) . ?
C2 C3 1.3416(17) . ?
C2 H2 0.995(15) . ?
N3 C3 1.4018(15) . ?
N3 C16 1.4377(14) . ?
C3 H3 0.957(16) . ?
C4 C5 1.4036(16) . ?
C4 C9 1.4039(16) . ?
C5 C6 1.3942(18) . ?
C5 C10 1.5197(17) . ?
C6 C7 1.3780(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3871(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.3930(17) . ?
C8 H8 0.9500 . ?
C9 C13 1.5223(16) . ?
C10 C12 1.507(2) . ?
C10 C11 1.520(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 1.5249(19) . ?
C13 C15 1.5249(18) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4012(16) . ?
C16 C21 1.4023(16) . ?
C17 C18 1.3976(17) . ?
C17 C22 1.5170(17) . ?
C18 C19 1.379(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3945(17) . ?
C20 H20 0.9500 . ?
C21 C25 1.5218(17) . ?
C22 C24 1.5222(19) . ?
C22 C23 1.526(2) . ?
C22 H22 1.0000 . ?
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 C26 1.5304(17) . ?
C25 C27 1.5308(18) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 B1 159.40(12) . . ?
N1 C1 O1 176.80(15) . . ?
N3 B1 N2 106.34(10) . . ?
N3 B1 N1 126.27(11) . . ?
N2 B1 N1 127.39(11) . . ?
C2 N2 B1 107.47(9) . . ?
C2 N2 C4 122.67(9) . . ?
B1 N2 C4 129.32(10) . . ?
C3 C2 N2 109.20(10) . . ?
C3 C2 H2 129.7(9) . . ?
N2 C2 H2 121.1(9) . . ?
C3 N3 B1 107.41(9) . . ?
C3 N3 C16 122.48(9) . . ?
B1 N3 C16 130.01(10) . . ?
C2 C3 N3 109.58(10) . . ?
C2 C3 H3 129.6(9) . . ?
N3 C3 H3 120.8(9) . . ?
C5 C4 C9 121.99(10) . . ?
C5 C4 N2 118.63(10) . . ?
C9 C4 N2 119.38(10) . . ?
C6 C5 C4 117.68(11) . . ?
C6 C5 C10 120.00(11) . . ?
C4 C5 C10 122.31(11) . . ?
C7 C6 C5 121.26(12) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.29(12) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.79(12) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.98(11) . . ?
C8 C9 C13 121.50(11) . . ?
C4 C9 C13 120.48(10) . . ?
C12 C10 C5 111.02(12) . . ?
C12 C10 C11 111.80(16) . . ?
C5 C10 C11 111.89(12) . . ?
C12 C10 H10 107.3 . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
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 . . ?
C9 C13 C14 110.24(11) . . ?
C9 C13 C15 113.62(10) . . ?
C14 C13 C15 111.08(12) . . ?
C9 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.20(10) . . ?
C17 C16 N3 119.03(10) . . ?
C21 C16 N3 118.77(10) . . ?
C18 C17 C16 117.78(11) . . ?
C18 C17 C22 120.33(11) . . ?
C16 C17 C22 121.88(10) . . ?
C19 C18 C17 121.01(12) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.24(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.14(12) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.63(11) . . ?
C20 C21 C25 120.78(11) . . ?
C16 C21 C25 121.57(10) . . ?
C17 C22 C24 112.15(11) . . ?
C17 C22 C23 110.50(12) . . ?
C24 C22 C23 110.45(12) . . ?
C17 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
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 . . ?
C21 C25 C26 110.50(10) . . ?
C21 C25 C27 112.97(11) . . ?
C26 C25 C27 110.30(10) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Cj1372
_database_code_depnum_ccdc_archive 'CCDC 1936052'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-18 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            'C71 H101 B2 N10 Si'
_chemical_formula_weight         1144.32

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'
B B 0.0090 0.0039 '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      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                   12.25400(10)
_cell_length_b                   13.34060(10)
_cell_length_c                   23.45660(10)
_cell_angle_alpha                76.3140(10)
_cell_angle_beta                 81.4680(10)
_cell_angle_gamma                66.8400(10)
_cell_volume                     3418.88(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    46028
_cell_measurement_theta_min      3.6560
_cell_measurement_theta_max      77.6070

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_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            67124
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.675
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12702
_reflns_number_gt                11675
_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)+(0.0569P)²+1.2299P] 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         12702
_refine_ls_number_parameters     779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Si1 Si 0.31650(3) 0.45714(3) 0.82584(2) 0.01873(9) Uani 1 1 d . . . . .
N1 N 0.31523(9) 0.16839(8) 0.82970(5) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.38041(12) 0.05580(10) 0.82679(6) 0.0297(3) Uani 1 1 d . . . . .
H1 H 0.357451 -0.004443 0.846524 0.036 Uiso 1 1 calc R U . . .
B1 B 0.38171(12) 0.23224(11) 0.79530(6) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.48566(9) 0.15174(8) 0.77135(5) 0.0227(2) Uani 1 1 d . . . . .
C2 C 0.47897(12) 0.04667(10) 0.79220(6) 0.0285(3) Uani 1 1 d . . . . .
H2 H 0.536251 -0.020993 0.783023 0.034 Uiso 1 1 calc R U . . .
B2 B 0.31952(11) 0.66367(11) 0.74038(6) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.35195(9) 0.35298(8) 0.78508(4) 0.0200(2) Uani 1 1 d . . . . .
C3 C 0.19530(12) 0.19590(10) 0.85499(6) 0.0268(3) Uani 1 1 d . . . . .
N4 N 0.37733(10) 0.39235(9) 0.72529(4) 0.0246(2) Uani 1 1 d . . . . .
C4 C 0.10102(13) 0.23361(12) 0.81789(6) 0.0323(3) Uani 1 1 d . . . . .
N5 N 0.36872(10) 0.49186(9) 0.71283(5) 0.0245(2) Uani 1 1 d . . . . .
C5 C -0.01245(14) 0.24811(14) 0.84432(8) 0.0426(4) Uani 1 1 d . . . . .
H17 H -0.078233 0.276372 0.820371 0.051 Uiso 1 1 calc R U . . .
N6 N 0.33742(9) 0.54598(8) 0.76091(4) 0.0195(2) Uani 1 1 d . . . . .
C6 C -0.03103(15) 0.22221(15) 0.90455(8) 0.0480(4) Uani 1 1 d . . . . .
H18 H -0.108679 0.230396 0.921536 0.058 Uiso 1 1 calc R U . . .
N7 N 0.39911(9) 0.42936(9) 0.88470(4) 0.0242(2) Uani 1 1 d . . . . .
C7 C 0.06234(15) 0.18461(14) 0.94010(7) 0.0429(4) Uani 1 1 d . . . . .
H19 H 0.048485 0.166503 0.981498 0.052 Uiso 1 1 calc R U . . .
N8 N 0.18405(9) 0.50131(9) 0.86701(5) 0.0255(2) Uani 1 1 d . . . . .
C8 C 0.17702(13) 0.17262(12) 0.91639(6) 0.0326(3) Uani 1 1 d . . . . .
N9 N 0.34160(9) 0.73845(8) 0.76866(4) 0.0203(2) Uani 1 1 d . . . . .
C9 C 0.11991(14) 0.25432(13) 0.75136(7) 0.0371(3) Uani 1 1 d . . . . .
H21 H 0.182463 0.287259 0.740202 0.044 Uiso 1 1 calc R U . . .
N10 N 0.27644(9) 0.72901(8) 0.68415(4) 0.0206(2) Uani 1 1 d . . . . .
C10 C 0.16480(18) 0.14600(15) 0.72960(8) 0.0508(4) Uani 1 1 d . . . . .
H22A H 0.239139 0.095581 0.747710 0.076 Uiso 1 1 calc R U . . .
H22B H 0.179105 0.160629 0.686760 0.076 Uiso 1 1 calc R U . . .
H22C H 0.105203 0.111660 0.740241 0.076 Uiso 1 1 calc R U . . .
C11 C 0.00809(16) 0.33489(15) 0.71918(8) 0.0487(4) Uani 1 1 d . . . . .
H23A H -0.051019 0.300236 0.725225 0.073 Uiso 1 1 calc R U . . .
H23B H 0.029290 0.352165 0.677053 0.073 Uiso 1 1 calc R U . . .
H23C H -0.025224 0.403584 0.734781 0.073 Uiso 1 1 calc R U . . .
C12 C 0.27753(15) 0.13210(14) 0.95725(7) 0.0400(3) Uani 1 1 d . . . . .
H24 H 0.348603 0.141821 0.933310 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3117(2) 0.00893(15) 0.98486(9) 0.0610(5) Uani 1 1 d . . . . .
H25A H 0.243097 -0.003072 1.008234 0.092 Uiso 1 1 calc R U . . .
H25B H 0.377481 -0.014433 1.010310 0.092 Uiso 1 1 calc R U . . .
H25C H 0.336445 -0.034777 0.953768 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2472(2) 0.19906(16) 1.00596(8) 0.0570(5) Uani 1 1 d . . . . .
H26A H 0.226701 0.278053 0.988395 0.085 Uiso 1 1 calc R U . . .
H26B H 0.316034 0.173290 1.029706 0.085 Uiso 1 1 calc R U . . .
H26C H 0.179445 0.188760 1.031016 0.085 Uiso 1 1 calc R U . . .
C15 C 0.57940(11) 0.16295(10) 0.72840(6) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.69519(12) 0.12838(11) 0.74638(6) 0.0303(3) Uani 1 1 d . . . . .
C17 C 0.78291(13) 0.14333(13) 0.70386(8) 0.0416(4) Uani 1 1 d . . . . .
H5 H 0.861490 0.122166 0.715090 0.050 Uiso 1 1 calc R U . . .
C18 C 0.75768(14) 0.18814(14) 0.64600(8) 0.0482(4) Uani 1 1 d . . . . .
H6 H 0.817831 0.200662 0.618055 0.058 Uiso 1 1 calc R U . . .
C19 C 0.64526(14) 0.21506(13) 0.62829(7) 0.0406(4) Uani 1 1 d . . . . .
H7 H 0.629890 0.243011 0.587904 0.049 Uiso 1 1 calc R U . . .
C20 C 0.55398(12) 0.20183(11) 0.66881(6) 0.0301(3) Uani 1 1 d . . . . .
C21 C 0.72887(12) 0.06749(12) 0.80865(7) 0.0329(3) Uani 1 1 d . . . . .
H9 H 0.654655 0.084093 0.835097 0.039 Uiso 1 1 calc R U . . .
C22 C 0.78423(15) -0.05853(12) 0.81133(7) 0.0413(4) Uani 1 1 d . . . . .
H10A H 0.728820 -0.082110 0.796936 0.062 Uiso 1 1 calc R U . . .
H10B H 0.800539 -0.097085 0.852061 0.062 Uiso 1 1 calc R U . . .
H10C H 0.858670 -0.076843 0.786718 0.062 Uiso 1 1 calc R U . . .
C23 C 0.81648(14) 0.10010(14) 0.83270(9) 0.0468(4) Uani 1 1 d . . . . .
H11A H 0.893129 0.076484 0.810122 0.070 Uiso 1 1 calc R U . . .
H11B H 0.827225 0.063834 0.874108 0.070 Uiso 1 1 calc R U . . .
H11C H 0.785432 0.180967 0.829321 0.070 Uiso 1 1 calc R U . . .
C24 C 0.43564(13) 0.21884(12) 0.64746(6) 0.0319(3) Uani 1 1 d . . . . .
H12 H 0.376284 0.226520 0.681948 0.038 Uiso 1 1 calc R U . . .
C25 C 0.44767(17) 0.11484(14) 0.62562(8) 0.0486(4) Uani 1 1 d . . . . .
H13A H 0.504437 0.105913 0.591294 0.073 Uiso 1 1 calc R U . . .
H13B H 0.370018 0.123076 0.614674 0.073 Uiso 1 1 calc R U . . .
H13C H 0.476233 0.049216 0.656971 0.073 Uiso 1 1 calc R U . . .
C26 C 0.38749(15) 0.32280(13) 0.59993(7) 0.0413(4) Uani 1 1 d . . . . .
H14A H 0.380950 0.388260 0.614364 0.062 Uiso 1 1 calc R U . . .
H14B H 0.308857 0.331141 0.590292 0.062 Uiso 1 1 calc R U . . .
H14C H 0.441780 0.315686 0.564658 0.062 Uiso 1 1 calc R U . . .
C27 C 0.32271(13) 0.45383(11) 0.93502(6) 0.0307(3) Uani 1 1 d . . . . .
H27 H 0.350875 0.442949 0.972484 0.037 Uiso 1 1 calc R U . . .
C28 C 0.20765(13) 0.49355(11) 0.92530(6) 0.0310(3) Uani 1 1 d . . . . .
H28 H 0.146513 0.514881 0.955118 0.037 Uiso 1 1 calc R U . . .
C29 C 0.52917(12) 0.37522(11) 0.88982(6) 0.0266(3) Uani 1 1 d . . . . .
C30 C 0.58924(12) 0.38221(12) 0.82796(6) 0.0309(3) Uani 1 1 d . . . . .
H36A H 0.569873 0.336758 0.806809 0.046 Uiso 1 1 calc R U . . .
H36B H 0.675592 0.354638 0.830438 0.046 Uiso 1 1 calc R U . . .
H36C H 0.560824 0.459707 0.806897 0.046 Uiso 1 1 calc R U . . .
C31 C 0.57152(14) 0.43618(12) 0.92420(7) 0.0388(3) Uani 1 1 d . . . . .
H34A H 0.545540 0.515147 0.905698 0.058 Uiso 1 1 calc R U . . .
H34B H 0.658513 0.404006 0.924100 0.058 Uiso 1 1 calc R U . . .
H34C H 0.537597 0.428371 0.964807 0.058 Uiso 1 1 calc R U . . .
C32 C 0.55946(13) 0.25389(11) 0.92101(6) 0.0321(3) Uani 1 1 d . . . . .
H35A H 0.515399 0.250937 0.959420 0.048 Uiso 1 1 calc R U . . .
H35B H 0.645023 0.218558 0.926468 0.048 Uiso 1 1 calc R U . . .
H35C H 0.537363 0.214466 0.897125 0.048 Uiso 1 1 calc R U . . .
C33 C 0.05968(11) 0.54878(11) 0.84959(7) 0.0309(3) Uani 1 1 d . . . . .
C34 C -0.01638(15) 0.49498(16) 0.89391(8) 0.0476(4) Uani 1 1 d . . . . .
H32A H 0.023116 0.413878 0.900128 0.071 Uiso 1 1 calc R U . . .
H32B H -0.094502 0.517471 0.878605 0.071 Uiso 1 1 calc R U . . .
H32C H -0.026363 0.519184 0.931315 0.071 Uiso 1 1 calc R U . . .
C35 C 0.05973(12) 0.52454(12) 0.78968(7) 0.0347(3) Uani 1 1 d . . . . .
H31A H 0.108211 0.558730 0.761112 0.052 Uiso 1 1 calc R U . . .
H31B H -0.021952 0.555247 0.777364 0.052 Uiso 1 1 calc R U . . .
H31C H 0.092967 0.443953 0.791797 0.052 Uiso 1 1 calc R U . . .
C36 C 0.00764(14) 0.67474(13) 0.84590(9) 0.0455(4) Uani 1 1 d . . . . .
H30A H 0.007893 0.690907 0.884512 0.068 Uiso 1 1 calc R U . . .
H30B H -0.074157 0.705171 0.833772 0.068 Uiso 1 1 calc R U . . .
H30C H 0.055868 0.708801 0.817068 0.068 Uiso 1 1 calc R U . . .
C37 C 0.31172(11) 0.84215(10) 0.72949(6) 0.0242(3) Uani 1 1 d . . . . .
H37 H 0.317471 0.906669 0.737139 0.029 Uiso 1 1 calc R U . . .
C38 C 0.27426(11) 0.83653(10) 0.68023(6) 0.0244(3) Uani 1 1 d . . . . .
H38 H 0.249847 0.896067 0.647499 0.029 Uiso 1 1 calc R U . . .
C39 C 0.41334(11) 0.72518(10) 0.81556(5) 0.0222(2) Uani 1 1 d . . . . .
C40 C 0.53439(12) 0.70728(11) 0.80199(6) 0.0273(3) Uani 1 1 d . . . . .
C41 C 0.59975(13) 0.70898(12) 0.84544(7) 0.0364(3) Uani 1 1 d . . . . .
H55 H 0.681762 0.696781 0.837206 0.044 Uiso 1 1 calc R U . . .
C42 C 0.54755(14) 0.72801(13) 0.89998(7) 0.0388(3) Uani 1 1 d . . . . .
H54 H 0.593256 0.729801 0.928822 0.047 Uiso 1 1 calc R U . . .
C43 C 0.42871(14) 0.74450(11) 0.91284(6) 0.0334(3) Uani 1 1 d . . . . .
H53 H 0.393886 0.756554 0.950821 0.040 Uiso 1 1 calc R U . . .
C44 C 0.35871(12) 0.74382(10) 0.87116(6) 0.0253(3) Uani 1 1 d . . . . .
C45 C 0.59411(12) 0.69325(13) 0.74113(7) 0.0349(3) Uani 1 1 d . . . . .
H57 H 0.539125 0.680875 0.718444 0.042 Uiso 1 1 calc R U . . .
C46 C 0.61375(14) 0.79872(13) 0.70846(7) 0.0408(3) Uani 1 1 d . . . . .
H59A H 0.537302 0.861660 0.705562 0.061 Uiso 1 1 calc R U . . .
H59B H 0.649440 0.789154 0.668896 0.061 Uiso 1 1 calc R U . . .
H59C H 0.667132 0.813113 0.729918 0.061 Uiso 1 1 calc R U . . .
C47 C 0.71221(16) 0.59424(14) 0.74217(11) 0.0601(6) Uani 1 1 d . . . . .
H58A H 0.769056 0.605747 0.762737 0.090 Uiso 1 1 calc R U . . .
H58B H 0.743718 0.587260 0.701773 0.090 Uiso 1 1 calc R U . . .
H58C H 0.699670 0.526181 0.762650 0.090 Uiso 1 1 calc R U . . .
C48 C 0.22769(12) 0.76445(11) 0.88542(6) 0.0286(3) Uani 1 1 d . . . . .
H0AA H 0.209187 0.712046 0.867807 0.034 Uiso 1 1 calc R U . . .
C49 C 0.19519(15) 0.74212(14) 0.95132(6) 0.0400(3) Uani 1 1 d . . . . .
H2AA H 0.251850 0.670057 0.969741 0.060 Uiso 1 1 calc R U . . .
H2AB H 0.114736 0.741094 0.957805 0.060 Uiso 1 1 calc R U . . .
H2AC H 0.198113 0.800876 0.968734 0.060 Uiso 1 1 calc R U . . .
C50 C 0.14738(14) 0.88281(13) 0.85861(7) 0.0413(4) Uani 1 1 d . . . . .
H1AA H 0.164076 0.936378 0.874695 0.062 Uiso 1 1 calc R U . . .
H1AB H 0.063879 0.891694 0.868166 0.062 Uiso 1 1 calc R U . . .
H1AC H 0.162826 0.896054 0.815821 0.062 Uiso 1 1 calc R U . . .
C51 C 0.25944(11) 0.70175(10) 0.63100(5) 0.0220(2) Uani 1 1 d . . . . .
C52 C 0.14436(12) 0.72236(10) 0.61707(6) 0.0253(3) Uani 1 1 d . . . . .
C53 C 0.13060(13) 0.70634(12) 0.56215(6) 0.0318(3) Uani 1 1 d . . . . .
H41 H 0.053284 0.720672 0.551450 0.038 Uiso 1 1 calc R U . . .
C54 C 0.22725(14) 0.67006(12) 0.52312(6) 0.0338(3) Uani 1 1 d . . . . .
H42 H 0.215822 0.660824 0.485791 0.041 Uiso 1 1 calc R U . . .
C55 C 0.34031(13) 0.64726(12) 0.53839(6) 0.0308(3) Uani 1 1 d . . . . .
H43 H 0.406462 0.620720 0.511719 0.037 Uiso 1 1 calc R U . . .
C56 C 0.35884(12) 0.66261(11) 0.59236(5) 0.0254(3) Uani 1 1 d . . . . .
C57 C 0.03638(12) 0.76279(12) 0.65872(6) 0.0304(3) Uani 1 1 d . . . . .
H45 H 0.064611 0.741236 0.699337 0.036 Uiso 1 1 calc R U . . .
C58 C -0.05304(14) 0.70871(15) 0.65872(7) 0.0423(4) Uani 1 1 d . . . . .
H47A H -0.091391 0.737392 0.621282 0.063 Uiso 1 1 calc R U . . .
H47B H -0.113483 0.726187 0.691086 0.063 Uiso 1 1 calc R U . . .
H47C H -0.011502 0.627932 0.663789 0.063 Uiso 1 1 calc R U . . .
C59 C -0.02588(15) 0.88926(14) 0.64496(8) 0.0457(4) Uani 1 1 d . . . . .
H46A H 0.029458 0.923705 0.648698 0.068 Uiso 1 1 calc R U . . .
H46B H -0.095119 0.912033 0.672627 0.068 Uiso 1 1 calc R U . . .
H46C H -0.051902 0.913150 0.604741 0.068 Uiso 1 1 calc R U . . .
C60 C 0.48409(12) 0.63820(12) 0.60740(6) 0.0317(3) Uani 1 1 d . . . . .
H48 H 0.481837 0.634287 0.650641 0.038 Uiso 1 1 calc R U . . .
C61 C 0.52561(15) 0.73254(15) 0.57623(7) 0.0428(4) Uani 1 1 d . . . . .
H49A H 0.526579 0.740151 0.533587 0.064 Uiso 1 1 calc R U . . .
H49B H 0.605841 0.715774 0.587360 0.064 Uiso 1 1 calc R U . . .
H49C H 0.471020 0.802201 0.587758 0.064 Uiso 1 1 calc R U . . .
C62 C 0.57310(14) 0.52666(14) 0.59444(8) 0.0458(4) Uani 1 1 d . . . . .
H50A H 0.543939 0.467622 0.614024 0.069 Uiso 1 1 calc R U . . .
H50B H 0.650132 0.511127 0.609080 0.069 Uiso 1 1 calc R U . . .
H50C H 0.582323 0.529684 0.551921 0.069 Uiso 1 1 calc R U . . .
C63 C 0.15664(16) 0.99561(14) 0.52253(8) 0.0470(4) Uani 1 1 d . . . . .
H61 H 0.129672 0.935981 0.528389 0.056 Uiso 1 1 calc R U . . .
C64 C 0.08845(16) 1.09040(15) 0.54390(9) 0.0530(4) Uani 1 1 d . . . . .
H62 H 0.014325 1.095920 0.564759 0.064 Uiso 1 1 calc R U . . .
C65 C 0.12692(16) 1.17756(14) 0.53527(8) 0.0463(4) Uani 1 1 d . . . . .
H63 H 0.079315 1.242925 0.549990 0.056 Uiso 1 1 calc R U . . .
C66 C 0.23369(16) 1.16939(15) 0.50548(9) 0.0496(4) Uani 1 1 d . . . . .
H64 H 0.260790 1.228933 0.499664 0.059 Uiso 1 1 calc R U . . .
C67 C 0.30206(19) 1.07479(18) 0.48388(11) 0.0641(6) Uani 1 1 d . . . . .
H65 H 0.375961 1.069360 0.462793 0.077 Uiso 1 1 calc R U . . .
C68 C 0.26323(18) 0.98793(16) 0.49287(9) 0.0547(5) Uani 1 1 d . . . . .
H60 H 0.310986 0.922401 0.478328 0.066 Uiso 1 1 calc R U . . .
C69 C 0.05631(15) 0.48908(13) 0.54916(7) 0.0416(4) Uani 1 1 d . . . . .
H66 H 0.095086 0.481654 0.582983 0.050 Uiso 1 1 calc R U . . .
C70 C -0.06452(15) 0.51308(13) 0.55302(7) 0.0415(4) Uani 1 1 d . . . . .
H67 H -0.108938 0.521992 0.589518 0.050 Uiso 1 1 calc R U . . .
C71 C -0.12079(14) 0.52413(13) 0.50386(8) 0.0407(3) Uani 1 1 d . . . . .
H68 H -0.204017 0.540858 0.506499 0.049 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 N7 1.7163(11) . ?
Si1 N8 1.7222(11) . ?
Si1 N6 1.7490(10) . ?
Si1 N3 1.7505(10) . ?
N1 C1 1.4097(16) . ?
N1 B1 1.4373(17) . ?
N1 C3 1.4376(16) . ?
C1 C2 1.331(2) . ?
C1 H1 0.9500 . ?
B1 N2 1.4452(17) . ?
B1 N3 1.4718(16) . ?
N2 C2 1.4018(16) . ?
N2 C15 1.4412(16) . ?
C2 H2 0.9500 . ?
B2 N10 1.4417(16) . ?
B2 N9 1.4447(16) . ?
B2 N6 1.4656(16) . ?
N3 N4 1.4106(14) . ?
C3 C8 1.403(2) . ?
C3 C4 1.407(2) . ?
N4 N5 1.2547(15) . ?
C4 C5 1.394(2) . ?
C4 C9 1.518(2) . ?
N5 N6 1.4069(14) . ?
C5 C6 1.379(3) . ?
C5 H17 0.9500 . ?
C6 C7 1.375(3) . ?
C6 H18 0.9500 . ?
N7 C27 1.4108(17) . ?
N7 C29 1.4787(16) . ?
C7 C8 1.394(2) . ?
C7 H19 0.9500 . ?
N8 C28 1.4108(18) . ?
N8 C33 1.4812(17) . ?
C8 C12 1.519(2) . ?
N9 C37 1.4113(16) . ?
N9 C39 1.4446(15) . ?
C9 C10 1.514(2) . ?
C9 C11 1.538(2) . ?
C9 H21 1.0000 . ?
N10 C38 1.4053(16) . ?
N10 C51 1.4426(15) . ?
C10 H22A 0.9800 . ?
C10 H22B 0.9800 . ?
C10 H22C 0.9800 . ?
C11 H23A 0.9800 . ?
C11 H23B 0.9800 . ?
C11 H23C 0.9800 . ?
C12 C13 1.527(2) . ?
C12 C14 1.529(2) . ?
C12 H24 1.0000 . ?
C13 H25A 0.9800 . ?
C13 H25B 0.9800 . ?
C13 H25C 0.9800 . ?
C14 H26A 0.9800 . ?
C14 H26B 0.9800 . ?
C14 H26C 0.9800 . ?
C15 C16 1.4052(19) . ?
C15 C20 1.4068(19) . ?
C16 C17 1.395(2) . ?
C16 C21 1.522(2) . ?
C17 C18 1.375(3) . ?
C17 H5 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H6 0.9500 . ?
C19 C20 1.395(2) . ?
C19 H7 0.9500 . ?
C20 C24 1.519(2) . ?
C21 C23 1.524(2) . ?
C21 C22 1.535(2) . ?
C21 H9 1.0000 . ?
C22 H10A 0.9800 . ?
C22 H10B 0.9800 . ?
C22 H10C 0.9800 . ?
C23 H11A 0.9800 . ?
C23 H11B 0.9800 . ?
C23 H11C 0.9800 . ?
C24 C26 1.528(2) . ?
C24 C25 1.537(2) . ?
C24 H12 1.0000 . ?
C25 H13A 0.9800 . ?
C25 H13B 0.9800 . ?
C25 H13C 0.9800 . ?
C26 H14A 0.9800 . ?
C26 H14B 0.9800 . ?
C26 H14C 0.9800 . ?
C27 C28 1.331(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.5261(19) . ?
C29 C32 1.5299(18) . ?
C29 C31 1.5322(19) . ?
C30 H36A 0.9800 . ?
C30 H36B 0.9800 . ?
C30 H36C 0.9800 . ?
C31 H34A 0.9800 . ?
C31 H34B 0.9800 . ?
C31 H34C 0.9800 . ?
C32 H35A 0.9800 . ?
C32 H35B 0.9800 . ?
C32 H35C 0.9800 . ?
C33 C35 1.515(2) . ?
C33 C36 1.531(2) . ?
C33 C34 1.533(2) . ?
C34 H32A 0.9800 . ?
C34 H32B 0.9800 . ?
C34 H32C 0.9800 . ?
C35 H31A 0.9800 . ?
C35 H31B 0.9800 . ?
C35 H31C 0.9800 . ?
C36 H30A 0.9800 . ?
C36 H30B 0.9800 . ?
C36 H30C 0.9800 . ?
C37 C38 1.3331(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.4052(18) . ?
C39 C40 1.4056(18) . ?
C40 C41 1.396(2) . ?
C40 C45 1.522(2) . ?
C41 C42 1.376(2) . ?
C41 H55 0.9500 . ?
C42 C43 1.382(2) . ?
C42 H54 0.9500 . ?
C43 C44 1.3967(19) . ?
C43 H53 0.9500 . ?
C44 C48 1.5172(19) . ?
C45 C46 1.525(2) . ?
C45 C47 1.527(2) . ?
C45 H57 1.0000 . ?
C46 H59A 0.9800 . ?
C46 H59B 0.9800 . ?
C46 H59C 0.9800 . ?
C47 H58A 0.9800 . ?
C47 H58B 0.9800 . ?
C47 H58C 0.9800 . ?
C48 C49 1.5264(19) . ?
C48 C50 1.533(2) . ?
C48 H0AA 1.0000 . ?
C49 H2AA 0.9800 . ?
C49 H2AB 0.9800 . ?
C49 H2AC 0.9800 . ?
C50 H1AA 0.9800 . ?
C50 H1AB 0.9800 . ?
C50 H1AC 0.9800 . ?
C51 C52 1.4001(18) . ?
C51 C56 1.4049(18) . ?
C52 C53 1.3988(19) . ?
C52 C57 1.5167(19) . ?
C53 C54 1.383(2) . ?
C53 H41 0.9500 . ?
C54 C55 1.380(2) . ?
C54 H42 0.9500 . ?
C55 C56 1.3930(19) . ?
C55 H43 0.9500 . ?
C56 C60 1.5164(19) . ?
C57 C59 1.528(2) . ?
C57 C58 1.531(2) . ?
C57 H45 1.0000 . ?
C58 H47A 0.9800 . ?
C58 H47B 0.9800 . ?
C58 H47C 0.9800 . ?
C59 H46A 0.9800 . ?
C59 H46B 0.9800 . ?
C59 H46C 0.9800 . ?
C60 C61 1.528(2) . ?
C60 C62 1.528(2) . ?
C60 H48 1.0000 . ?
C61 H49A 0.9800 . ?
C61 H49B 0.9800 . ?
C61 H49C 0.9800 . ?
C62 H50A 0.9800 . ?
C62 H50B 0.9800 . ?
C62 H50C 0.9800 . ?
C63 C68 1.363(3) . ?
C63 C64 1.376(3) . ?
C63 H61 0.9500 . ?
C64 C65 1.381(3) . ?
C64 H62 0.9500 . ?
C65 C66 1.365(3) . ?
C65 H63 0.9500 . ?
C66 C67 1.377(3) . ?
C66 H64 0.9500 . ?
C67 C68 1.379(3) . ?
C67 H65 0.9500 . ?
C68 H60 0.9500 . ?
C69 C70 1.380(2) . ?
C69 C71 1.380(2) 2_566 ?
C69 H66 0.9500 . ?
C70 C71 1.379(2) . ?
C70 H67 0.9500 . ?
C71 H68 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Si1 N8 92.64(5) . . ?
N7 Si1 N6 120.06(5) . . ?
N8 Si1 N6 118.21(5) . . ?
N7 Si1 N3 117.91(5) . . ?
N8 Si1 N3 122.46(5) . . ?
N6 Si1 N3 88.48(5) . . ?
C1 N1 B1 107.77(10) . . ?
C1 N1 C3 116.79(10) . . ?
B1 N1 C3 134.22(11) . . ?
C2 C1 N1 109.72(11) . . ?
C2 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
N1 B1 N2 104.79(10) . . ?
N1 B1 N3 128.65(11) . . ?
N2 B1 N3 126.55(11) . . ?
C2 N2 C15 119.27(10) . . ?
C2 N2 B1 107.81(10) . . ?
C15 N2 B1 132.54(10) . . ?
C1 C2 N2 109.88(11) . . ?
C1 C2 H2 125.1 . . ?
N2 C2 H2 125.1 . . ?
N10 B2 N9 105.09(10) . . ?
N10 B2 N6 124.92(11) . . ?
N9 B2 N6 129.98(11) . . ?
N4 N3 B1 109.44(9) . . ?
N4 N3 Si1 110.72(7) . . ?
B1 N3 Si1 138.93(8) . . ?
C8 C3 C4 121.68(12) . . ?
C8 C3 N1 118.56(12) . . ?
C4 C3 N1 119.37(12) . . ?
N5 N4 N3 114.95(10) . . ?
C5 C4 C3 117.59(14) . . ?
C5 C4 C9 119.95(14) . . ?
C3 C4 C9 122.42(12) . . ?
N4 N5 N6 114.87(10) . . ?
C6 C5 C4 121.27(15) . . ?
C6 C5 H17 119.4 . . ?
C4 C5 H17 119.4 . . ?
N5 N6 B2 109.93(9) . . ?
N5 N6 Si1 110.97(7) . . ?
B2 N6 Si1 138.66(8) . . ?
C7 C6 C5 120.28(15) . . ?
C7 C6 H18 119.9 . . ?
C5 C6 H18 119.9 . . ?
C27 N7 C29 120.08(10) . . ?
C27 N7 Si1 109.70(9) . . ?
C29 N7 Si1 129.81(8) . . ?
C6 C7 C8 121.08(15) . . ?
C6 C7 H19 119.5 . . ?
C8 C7 H19 119.5 . . ?
C28 N8 C33 119.93(11) . . ?
C28 N8 Si1 109.29(9) . . ?
C33 N8 Si1 130.67(9) . . ?
C7 C8 C3 118.01(14) . . ?
C7 C8 C12 119.44(14) . . ?
C3 C8 C12 122.53(13) . . ?
C37 N9 C39 114.78(10) . . ?
C37 N9 B2 107.19(10) . . ?
C39 N9 B2 135.15(10) . . ?
C10 C9 C4 110.59(13) . . ?
C10 C9 C11 108.52(14) . . ?
C4 C9 C11 114.05(13) . . ?
C10 C9 H21 107.8 . . ?
C4 C9 H21 107.8 . . ?
C11 C9 H21 107.8 . . ?
C38 N10 B2 107.95(10) . . ?
C38 N10 C51 117.07(10) . . ?
B2 N10 C51 133.67(10) . . ?
C9 C10 H22A 109.5 . . ?
C9 C10 H22B 109.5 . . ?
H22A C10 H22B 109.5 . . ?
C9 C10 H22C 109.5 . . ?
H22A C10 H22C 109.5 . . ?
H22B C10 H22C 109.5 . . ?
C9 C11 H23A 109.5 . . ?
C9 C11 H23B 109.5 . . ?
H23A C11 H23B 109.5 . . ?
C9 C11 H23C 109.5 . . ?
H23A C11 H23C 109.5 . . ?
H23B C11 H23C 109.5 . . ?
C8 C12 C13 111.82(14) . . ?
C8 C12 C14 112.22(15) . . ?
C13 C12 C14 109.21(14) . . ?
C8 C12 H24 107.8 . . ?
C13 C12 H24 107.8 . . ?
C14 C12 H24 107.8 . . ?
C12 C13 H25A 109.5 . . ?
C12 C13 H25B 109.5 . . ?
H25A C13 H25B 109.5 . . ?
C12 C13 H25C 109.5 . . ?
H25A C13 H25C 109.5 . . ?
H25B C13 H25C 109.5 . . ?
C12 C14 H26A 109.5 . . ?
C12 C14 H26B 109.5 . . ?
H26A C14 H26B 109.5 . . ?
C12 C14 H26C 109.5 . . ?
H26A C14 H26C 109.5 . . ?
H26B C14 H26C 109.5 . . ?
C16 C15 C20 121.54(12) . . ?
C16 C15 N2 119.46(12) . . ?
C20 C15 N2 118.88(12) . . ?
C17 C16 C15 117.83(13) . . ?
C17 C16 C21 119.75(13) . . ?
C15 C16 C21 122.22(12) . . ?
C18 C17 C16 121.18(15) . . ?
C18 C17 H5 119.4 . . ?
C16 C17 H5 119.4 . . ?
C17 C18 C19 120.32(14) . . ?
C17 C18 H6 119.8 . . ?
C19 C18 H6 119.8 . . ?
C18 C19 C20 121.01(15) . . ?
C18 C19 H7 119.5 . . ?
C20 C19 H7 119.5 . . ?
C19 C20 C15 117.80(13) . . ?
C19 C20 C24 119.93(13) . . ?
C15 C20 C24 122.02(12) . . ?
C16 C21 C23 114.17(13) . . ?
C16 C21 C22 110.17(12) . . ?
C23 C21 C22 107.73(12) . . ?
C16 C21 H9 108.2 . . ?
C23 C21 H9 108.2 . . ?
C22 C21 H9 108.2 . . ?
C21 C22 H10A 109.5 . . ?
C21 C22 H10B 109.5 . . ?
H10A C22 H10B 109.5 . . ?
C21 C22 H10C 109.5 . . ?
H10A C22 H10C 109.5 . . ?
H10B C22 H10C 109.5 . . ?
C21 C23 H11A 109.5 . . ?
C21 C23 H11B 109.5 . . ?
H11A C23 H11B 109.5 . . ?
C21 C23 H11C 109.5 . . ?
H11A C23 H11C 109.5 . . ?
H11B C23 H11C 109.5 . . ?
C20 C24 C26 114.01(12) . . ?
C20 C24 C25 109.22(12) . . ?
C26 C24 C25 110.43(13) . . ?
C20 C24 H12 107.7 . . ?
C26 C24 H12 107.7 . . ?
C25 C24 H12 107.7 . . ?
C24 C25 H13A 109.5 . . ?
C24 C25 H13B 109.5 . . ?
H13A C25 H13B 109.5 . . ?
C24 C25 H13C 109.5 . . ?
H13A C25 H13C 109.5 . . ?
H13B C25 H13C 109.5 . . ?
C24 C26 H14A 109.5 . . ?
C24 C26 H14B 109.5 . . ?
H14A C26 H14B 109.5 . . ?
C24 C26 H14C 109.5 . . ?
H14A C26 H14C 109.5 . . ?
H14B C26 H14C 109.5 . . ?
C28 C27 N7 113.96(12) . . ?
C28 C27 H27 123.0 . . ?
N7 C27 H27 123.0 . . ?
C27 C28 N8 114.40(12) . . ?
C27 C28 H28 122.8 . . ?
N8 C28 H28 122.8 . . ?
N7 C29 C30 108.11(10) . . ?
N7 C29 C32 109.01(11) . . ?
C30 C29 C32 110.63(11) . . ?
N7 C29 C31 110.25(11) . . ?
C30 C29 C31 108.53(12) . . ?
C32 C29 C31 110.28(11) . . ?
C29 C30 H36A 109.5 . . ?
C29 C30 H36B 109.5 . . ?
H36A C30 H36B 109.5 . . ?
C29 C30 H36C 109.5 . . ?
H36A C30 H36C 109.5 . . ?
H36B C30 H36C 109.5 . . ?
C29 C31 H34A 109.5 . . ?
C29 C31 H34B 109.5 . . ?
H34A C31 H34B 109.5 . . ?
C29 C31 H34C 109.5 . . ?
H34A C31 H34C 109.5 . . ?
H34B C31 H34C 109.5 . . ?
C29 C32 H35A 109.5 . . ?
C29 C32 H35B 109.5 . . ?
H35A C32 H35B 109.5 . . ?
C29 C32 H35C 109.5 . . ?
H35A C32 H35C 109.5 . . ?
H35B C32 H35C 109.5 . . ?
N8 C33 C35 108.21(11) . . ?
N8 C33 C36 110.34(11) . . ?
C35 C33 C36 109.14(13) . . ?
N8 C33 C34 110.25(12) . . ?
C35 C33 C34 109.04(13) . . ?
C36 C33 C34 109.83(13) . . ?
C33 C34 H32A 109.5 . . ?
C33 C34 H32B 109.5 . . ?
H32A C34 H32B 109.5 . . ?
C33 C34 H32C 109.5 . . ?
H32A C34 H32C 109.5 . . ?
H32B C34 H32C 109.5 . . ?
C33 C35 H31A 109.5 . . ?
C33 C35 H31B 109.5 . . ?
H31A C35 H31B 109.5 . . ?
C33 C35 H31C 109.5 . . ?
H31A C35 H31C 109.5 . . ?
H31B C35 H31C 109.5 . . ?
C33 C36 H30A 109.5 . . ?
C33 C36 H30B 109.5 . . ?
H30A C36 H30B 109.5 . . ?
C33 C36 H30C 109.5 . . ?
H30A C36 H30C 109.5 . . ?
H30B C36 H30C 109.5 . . ?
C38 C37 N9 110.23(11) . . ?
C38 C37 H37 124.9 . . ?
N9 C37 H37 124.9 . . ?
C37 C38 N10 109.55(11) . . ?
C37 C38 H38 125.2 . . ?
N10 C38 H38 125.2 . . ?
C44 C39 C40 121.55(11) . . ?
C44 C39 N9 119.70(11) . . ?
C40 C39 N9 118.28(11) . . ?
C41 C40 C39 118.07(13) . . ?
C41 C40 C45 119.22(12) . . ?
C39 C40 C45 122.61(12) . . ?
C42 C41 C40 121.21(14) . . ?
C42 C41 H55 119.4 . . ?
C40 C41 H55 119.4 . . ?
C41 C42 C43 120.05(13) . . ?
C41 C42 H54 120.0 . . ?
C43 C42 H54 120.0 . . ?
C42 C43 C44 121.37(14) . . ?
C42 C43 H53 119.3 . . ?
C44 C43 H53 119.3 . . ?
C43 C44 C39 117.75(12) . . ?
C43 C44 C48 120.85(12) . . ?
C39 C44 C48 121.39(11) . . ?
C40 C45 C46 110.65(12) . . ?
C40 C45 C47 113.49(15) . . ?
C46 C45 C47 109.28(12) . . ?
C40 C45 H57 107.7 . . ?
C46 C45 H57 107.7 . . ?
C47 C45 H57 107.7 . . ?
C45 C46 H59A 109.5 . . ?
C45 C46 H59B 109.5 . . ?
H59A C46 H59B 109.5 . . ?
C45 C46 H59C 109.5 . . ?
H59A C46 H59C 109.5 . . ?
H59B C46 H59C 109.5 . . ?
C45 C47 H58A 109.5 . . ?
C45 C47 H58B 109.5 . . ?
H58A C47 H58B 109.5 . . ?
C45 C47 H58C 109.5 . . ?
H58A C47 H58C 109.5 . . ?
H58B C47 H58C 109.5 . . ?
C44 C48 C49 113.10(12) . . ?
C44 C48 C50 112.39(12) . . ?
C49 C48 C50 108.68(12) . . ?
C44 C48 H0AA 107.5 . . ?
C49 C48 H0AA 107.5 . . ?
C50 C48 H0AA 107.5 . . ?
C48 C49 H2AA 109.5 . . ?
C48 C49 H2AB 109.5 . . ?
H2AA C49 H2AB 109.5 . . ?
C48 C49 H2AC 109.5 . . ?
H2AA C49 H2AC 109.5 . . ?
H2AB C49 H2AC 109.5 . . ?
C48 C50 H1AA 109.5 . . ?
C48 C50 H1AB 109.5 . . ?
H1AA C50 H1AB 109.5 . . ?
C48 C50 H1AC 109.5 . . ?
H1AA C50 H1AC 109.5 . . ?
H1AB C50 H1AC 109.5 . . ?
C52 C51 C56 121.64(11) . . ?
C52 C51 N10 119.62(11) . . ?
C56 C51 N10 118.57(11) . . ?
C53 C52 C51 117.71(12) . . ?
C53 C52 C57 119.99(12) . . ?
C51 C52 C57 122.29(11) . . ?
C54 C53 C52 121.34(13) . . ?
C54 C53 H41 119.3 . . ?
C52 C53 H41 119.3 . . ?
C55 C54 C53 120.00(13) . . ?
C55 C54 H42 120.0 . . ?
C53 C54 H42 120.0 . . ?
C54 C55 C56 120.95(13) . . ?
C54 C55 H43 119.5 . . ?
C56 C55 H43 119.5 . . ?
C55 C56 C51 118.32(12) . . ?
C55 C56 C60 119.57(12) . . ?
C51 C56 C60 122.11(11) . . ?
C52 C57 C59 111.93(12) . . ?
C52 C57 C58 112.23(12) . . ?
C59 C57 C58 109.59(13) . . ?
C52 C57 H45 107.6 . . ?
C59 C57 H45 107.6 . . ?
C58 C57 H45 107.6 . . ?
C57 C58 H47A 109.5 . . ?
C57 C58 H47B 109.5 . . ?
H47A C58 H47B 109.5 . . ?
C57 C58 H47C 109.5 . . ?
H47A C58 H47C 109.5 . . ?
H47B C58 H47C 109.5 . . ?
C57 C59 H46A 109.5 . . ?
C57 C59 H46B 109.5 . . ?
H46A C59 H46B 109.5 . . ?
C57 C59 H46C 109.5 . . ?
H46A C59 H46C 109.5 . . ?
H46B C59 H46C 109.5 . . ?
C56 C60 C61 110.97(12) . . ?
C56 C60 C62 112.87(12) . . ?
C61 C60 C62 110.77(12) . . ?
C56 C60 H48 107.3 . . ?
C61 C60 H48 107.3 . . ?
C62 C60 H48 107.3 . . ?
C60 C61 H49A 109.5 . . ?
C60 C61 H49B 109.5 . . ?
H49A C61 H49B 109.5 . . ?
C60 C61 H49C 109.5 . . ?
H49A C61 H49C 109.5 . . ?
H49B C61 H49C 109.5 . . ?
C60 C62 H50A 109.5 . . ?
C60 C62 H50B 109.5 . . ?
H50A C62 H50B 109.5 . . ?
C60 C62 H50C 109.5 . . ?
H50A C62 H50C 109.5 . . ?
H50B C62 H50C 109.5 . . ?
C68 C63 C64 119.48(16) . . ?
C68 C63 H61 120.3 . . ?
C64 C63 H61 120.3 . . ?
C63 C64 C65 120.52(17) . . ?
C63 C64 H62 119.7 . . ?
C65 C64 H62 119.7 . . ?
C66 C65 C64 119.71(17) . . ?
C66 C65 H63 120.1 . . ?
C64 C65 H63 120.1 . . ?
C65 C66 C67 119.95(17) . . ?
C65 C66 H64 120.0 . . ?
C67 C66 H64 120.0 . . ?
C66 C67 C68 119.99(18) . . ?
C66 C67 H65 120.0 . . ?
C68 C67 H65 120.0 . . ?
C63 C68 C67 120.34(17) . . ?
C63 C68 H60 119.8 . . ?
C67 C68 H60 119.8 . . ?
C70 C69 C71 119.95(16) . 2_566 ?
C70 C69 H66 120.0 . . ?
C71 C69 H66 120.0 2_566 . ?
C71 C70 C69 119.99(16) . . ?
C71 C70 H67 120.0 . . ?
C69 C70 H67 120.0 . . ?
C70 C71 C69 120.07(15) . 2_566 ?
C70 C71 H68 120.0 . . ?
C69 C71 H68 120.0 2_566 . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_Cj1369
_database_code_depnum_ccdc_archive 'CCDC 1936051'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-18 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            'C53 H72 B N5 O2 Si'
_chemical_formula_weight         850.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.94260(10)
_cell_length_b                   20.1639(3)
_cell_length_c                   24.4987(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4911.54(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    33051
_cell_measurement_theta_min      4.1400
_cell_measurement_theta_max      75.9140

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
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            92483
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.223
_diffrn_reflns_theta_max         68.995
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9123
_reflns_number_gt                8720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       '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)+(0.0717P)²+1.4573P] 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_abs_structure_details 
;
 Flack x determined using 3571 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9123
_refine_ls_number_parameters     591
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.057
_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 0.77695(8) 0.50850(4) 0.37926(3) 0.02799(18) Uani 1 1 d . . . . .
O1 O 0.9878(2) 0.52558(12) 0.27140(9) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.7094(2) 0.35762(12) 0.28045(10) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.9087(3) 0.51836(14) 0.30743(12) 0.0291(6) Uani 1 1 d . . . . .
B1 B 0.7642(3) 0.42468(16) 0.27538(14) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.8957(2) 0.55902(10) 0.35238(9) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.7410(3) 0.44219(13) 0.21821(10) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.6519(3) 0.34049(16) 0.22989(13) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.612(4) 0.2963(18) 0.2238(14) 0.033(9) Uiso 1 1 d . . . . .
N3 N 0.8134(2) 0.46809(12) 0.31759(10) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.6709(3) 0.38881(16) 0.19411(14) 0.0359(7) Uani 1 1 d . . . . .
H3 H 0.643(4) 0.389(2) 0.1569(17) 0.047(11) Uiso 1 1 d . . . . .
N4 N 0.8160(3) 0.47987(13) 0.44315(10) 0.0314(5) Uani 1 1 d . . . . .
C4 C 0.7329(3) 0.30249(14) 0.31706(13) 0.0309(6) Uani 1 1 d . . . . .
N5 N 0.6197(3) 0.53603(13) 0.39774(10) 0.0328(5) Uani 1 1 d . . . . .
C5 C 0.6436(3) 0.28744(14) 0.35881(13) 0.0320(6) Uani 1 1 d . . . . .
C6 C 0.6606(3) 0.22864(15) 0.38797(15) 0.0386(7) Uani 1 1 d . . . . .
H6 H 0.601262 0.218687 0.417237 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7622(3) 0.18464(16) 0.37505(16) 0.0424(8) Uani 1 1 d . . . . .
H7 H 0.771058 0.144227 0.394661 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8499(3) 0.19962(16) 0.33382(15) 0.0417(8) Uani 1 1 d . . . . .
H8 H 0.919724 0.169145 0.325355 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8401(3) 0.25801(16) 0.30393(14) 0.0356(7) Uani 1 1 d . . . . .
C10 C 0.5223(3) 0.33067(15) 0.37109(14) 0.0351(7) Uani 1 1 d . . . . .
H10 H 0.531965 0.372621 0.349681 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3937(3) 0.29607(18) 0.35194(18) 0.0469(9) Uani 1 1 d . . . . .
H11A H 0.401374 0.285452 0.313024 0.070 Uiso 1 1 calc R U . . .
H11B H 0.316612 0.325501 0.357714 0.070 Uiso 1 1 calc R U . . .
H11C H 0.380907 0.255089 0.372803 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5112(4) 0.34928(17) 0.43115(15) 0.0412(8) Uani 1 1 d . . . . .
H12A H 0.500433 0.308987 0.453084 0.062 Uiso 1 1 calc R U . . .
H12B H 0.433121 0.378209 0.436506 0.062 Uiso 1 1 calc R U . . .
H12C H 0.592994 0.372638 0.442528 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9412(3) 0.27393(19) 0.25986(16) 0.0443(8) Uani 1 1 d . . . . .
H13 H 0.894253 0.299821 0.230728 0.053 Uiso 1 1 calc R U . . .
C14 C 1.0535(4) 0.3175(3) 0.28353(18) 0.0600(11) Uani 1 1 d . . . . .
H14A H 1.013934 0.357165 0.300240 0.090 Uiso 1 1 calc R U . . .
H14B H 1.114943 0.330827 0.254232 0.090 Uiso 1 1 calc R U . . .
H14C H 1.103217 0.292494 0.311233 0.090 Uiso 1 1 calc R U . . .
C15 C 1.0021(5) 0.2118(3) 0.2335(2) 0.0676(12) Uani 1 1 d . . . . .
H15A H 1.062710 0.190067 0.259494 0.101 Uiso 1 1 calc R U . . .
H15B H 1.052710 0.224476 0.200769 0.101 Uiso 1 1 calc R U . . .
H15C H 0.929923 0.181089 0.223323 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7915(3) 0.49389(16) 0.18336(12) 0.0348(7) Uani 1 1 d . . . . .
C17 C 0.9092(4) 0.48168(19) 0.15269(13) 0.0428(8) Uani 1 1 d . . . . .
C18 C 0.9525(4) 0.5307(2) 0.11691(15) 0.0497(9) Uani 1 1 d . . . . .
H18 H 1.030741 0.523121 0.095527 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8853(4) 0.5900(2) 0.11162(15) 0.0529(10) Uani 1 1 d . . . . .
H19 H 0.917075 0.622621 0.086827 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7727(5) 0.60179(19) 0.14209(15) 0.0509(9) Uani 1 1 d . . . . .
H20 H 0.727310 0.643024 0.138495 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7228(4) 0.55406(17) 0.17862(14) 0.0435(8) Uani 1 1 d . . . . .
C22 C 0.9877(4) 0.4177(2) 0.15740(15) 0.0485(9) Uani 1 1 d . . . . .
H22 H 0.955575 0.394213 0.190898 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9627(5) 0.3722(3) 0.1091(2) 0.0715(13) Uani 1 1 d . . . . .
H23A H 0.866419 0.362183 0.106596 0.107 Uiso 1 1 calc R U . . .
H23B H 1.013294 0.330968 0.113939 0.107 Uiso 1 1 calc R U . . .
H23C H 0.992083 0.394231 0.075445 0.107 Uiso 1 1 calc R U . . .
C24 C 1.1393(4) 0.4304(3) 0.16433(18) 0.0631(12) Uani 1 1 d . . . . .
H24A H 1.177757 0.444219 0.129296 0.095 Uiso 1 1 calc R U . . .
H24B H 1.183449 0.389655 0.176676 0.095 Uiso 1 1 calc R U . . .
H24C H 1.153161 0.465515 0.191426 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5937(5) 0.56791(19) 0.20922(17) 0.0544(10) Uani 1 1 d . . . . .
H25 H 0.589040 0.535852 0.240306 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5892(10) 0.6369(3) 0.2332(3) 0.129(3) Uani 1 1 d . U . . .
H26A H 0.672927 0.645603 0.253061 0.193 Uiso 1 1 calc R U . . .
H26B H 0.512859 0.640344 0.258378 0.193 Uiso 1 1 calc R U . . .
H26C H 0.578852 0.669425 0.203817 0.193 Uiso 1 1 calc R U . . .
C27 C 0.4735(5) 0.5537(4) 0.1720(2) 0.095(2) Uani 1 1 d . . . . .
H27A H 0.475924 0.583764 0.140589 0.143 Uiso 1 1 calc R U . . .
H27B H 0.389820 0.560606 0.192384 0.143 Uiso 1 1 calc R U . . .
H27C H 0.477769 0.507711 0.159252 0.143 Uiso 1 1 calc R U . . .
C28 C 0.7047(3) 0.49284(16) 0.47829(13) 0.0372(7) Uani 1 1 d . . . . .
H28 H 0.710(4) 0.4779(19) 0.5161(16) 0.041(10) Uiso 1 1 d . . . . .
C29 C 0.6007(3) 0.52187(16) 0.45419(13) 0.0360(7) Uani 1 1 d . . . . .
H29 H 0.515(4) 0.5340(18) 0.4727(15) 0.035(9) Uiso 1 1 d . . . . .
C30 C 0.9470(3) 0.47203(17) 0.46803(12) 0.0362(7) Uani 1 1 d . . . . .
C31 C 1.0142(4) 0.5285(2) 0.48853(14) 0.0451(8) Uani 1 1 d . . . . .
C32 C 1.1369(5) 0.5196(2) 0.51474(18) 0.0604(11) Uani 1 1 d . . . . .
H32 H 1.182458 0.556853 0.529642 0.072 Uiso 1 1 calc R U . . .
C33 C 1.1929(4) 0.4578(3) 0.5193(2) 0.0675(13) Uani 1 1 d . . . . .
H33 H 1.277956 0.452839 0.536549 0.081 Uiso 1 1 calc R U . . .
C34 C 1.1276(4) 0.4029(2) 0.49932(18) 0.0563(10) Uani 1 1 d . . . . .
H34 H 1.167837 0.360426 0.503154 0.068 Uiso 1 1 calc R U . . .
C35 C 1.0035(3) 0.40860(18) 0.47353(13) 0.0390(7) Uani 1 1 d . . . . .
C36 C 0.9559(4) 0.59780(19) 0.48526(15) 0.0484(9) Uani 1 1 d . . . . .
H36 H 0.869231 0.594897 0.464693 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0480(5) 0.6451(2) 0.45418(17) 0.0578(11) Uani 1 1 d . . . . .
H37A H 1.135069 0.647881 0.472800 0.087 Uiso 1 1 calc R U . . .
H37B H 1.006796 0.689231 0.452831 0.087 Uiso 1 1 calc R U . . .
H37C H 1.061337 0.628615 0.416941 0.087 Uiso 1 1 calc R U . . .
C38 C 0.9240(5) 0.6238(3) 0.54243(19) 0.0672(13) Uani 1 1 d . . . . .
H38A H 0.856623 0.595053 0.559608 0.101 Uiso 1 1 calc R U . . .
H38B H 0.888628 0.669019 0.539804 0.101 Uiso 1 1 calc R U . . .
H38C H 1.006127 0.623845 0.564517 0.101 Uiso 1 1 calc R U . . .
C39 C 0.9300(3) 0.34604(17) 0.45470(14) 0.0369(7) Uani 1 1 d . . . . .
H39 H 0.873547 0.358016 0.422398 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8360(4) 0.32240(18) 0.50018(15) 0.0427(8) Uani 1 1 d . . . . .
H40A H 0.785728 0.283469 0.487664 0.064 Uiso 1 1 calc R U . . .
H40B H 0.772960 0.357982 0.509552 0.064 Uiso 1 1 calc R U . . .
H40C H 0.889158 0.310627 0.532446 0.064 Uiso 1 1 calc R U . . .
C41 C 1.0239(4) 0.2905(2) 0.43780(16) 0.0472(8) Uani 1 1 d . . . . .
H41A H 1.091010 0.307646 0.412149 0.071 Uiso 1 1 calc R U . . .
H41B H 0.971921 0.255153 0.420182 0.071 Uiso 1 1 calc R U . . .
H41C H 1.069324 0.272709 0.470138 0.071 Uiso 1 1 calc R U . . .
C42 C 0.5232(3) 0.58240(15) 0.37378(14) 0.0353(7) Uani 1 1 d . . . . .
C43 C 0.4051(3) 0.55863(16) 0.34999(15) 0.0402(7) Uani 1 1 d . U . . .
C44 C 0.3099(4) 0.60474(19) 0.33098(19) 0.0545(10) Uani 1 1 d . . . . .
H44 H 0.230672 0.589368 0.313373 0.065 Uiso 1 1 calc R U . . .
C45 C 0.3297(4) 0.67127(19) 0.33746(19) 0.0562(10) Uani 1 1 d . . . . .
H45 H 0.263302 0.701692 0.325146 0.067 Uiso 1 1 calc R U . . .
C46 C 0.4444(4) 0.69433(17) 0.36159(18) 0.0509(9) Uani 1 1 d . . . . .
H46 H 0.456562 0.740753 0.365967 0.061 Uiso 1 1 calc R U . . .
C47 C 0.5443(3) 0.65092(17) 0.37996(16) 0.0425(8) Uani 1 1 d . . . . .
C48 C 0.3701(3) 0.48535(17) 0.34638(15) 0.0414(8) Uani 1 1 d . . . . .
H48 H 0.439556 0.460037 0.367296 0.050 Uiso 1 1 calc R U . . .
C49 C 0.2340(4) 0.4724(2) 0.3728(2) 0.0640(12) Uani 1 1 d . . . . .
H49A H 0.234743 0.489086 0.410335 0.096 Uiso 1 1 calc R U . . .
H49B H 0.216194 0.424553 0.373062 0.096 Uiso 1 1 calc R U . . .
H49C H 0.163609 0.495039 0.351943 0.096 Uiso 1 1 calc R U . . .
C50 C 0.3691(5) 0.4593(2) 0.28846(18) 0.0576(10) Uani 1 1 d . . . . .
H50A H 0.311259 0.487466 0.265826 0.086 Uiso 1 1 calc R U . . .
H50B H 0.334533 0.413790 0.288202 0.086 Uiso 1 1 calc R U . . .
H50C H 0.460821 0.459792 0.273825 0.086 Uiso 1 1 calc R U . . .
C51 C 0.6670(5) 0.6802(2) 0.4072(2) 0.0593(11) Uani 1 1 d . . . . .
H51 H 0.739405 0.645814 0.407284 0.071 Uiso 1 1 calc R U . . .
C52 C 0.7209(5) 0.7420(3) 0.3771(3) 0.0836(16) Uani 1 1 d . . . . .
H52A H 0.724429 0.733048 0.337849 0.125 Uiso 1 1 calc R U . . .
H52B H 0.811377 0.752400 0.390463 0.125 Uiso 1 1 calc R U . . .
H52C H 0.661060 0.779680 0.384030 0.125 Uiso 1 1 calc R U . . .
C53 C 0.6377(7) 0.6992(2) 0.4660(2) 0.0767(14) Uani 1 1 d . . . . .
H53A H 0.560676 0.729484 0.467068 0.115 Uiso 1 1 calc R U . . .
H53B H 0.716610 0.721093 0.481713 0.115 Uiso 1 1 calc R U . . .
H53C H 0.616799 0.659166 0.487036 0.115 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 O2 1.693(2) . ?
Si1 N4 1.713(3) . ?
Si1 N5 1.720(3) . ?
Si1 N3 1.755(3) . ?
Si1 C1 2.203(3) . ?
O1 C1 1.191(4) . ?
N1 C2 1.407(4) . ?
N1 C4 1.447(4) . ?
N1 B1 1.463(4) . ?
C1 O2 1.379(4) . ?
C1 N3 1.410(4) . ?
B1 N3 1.440(4) . ?
B1 N2 1.463(4) . ?
N2 C3 1.412(4) . ?
N2 C16 1.438(4) . ?
C2 C3 1.324(5) . ?
C2 H2 0.99(4) . ?
C3 H3 0.95(4) . ?
N4 C28 1.426(4) . ?
N4 C30 1.447(4) . ?
C4 C5 1.388(4) . ?
C4 C9 1.430(4) . ?
N5 C29 1.425(4) . ?
N5 C42 1.463(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.519(4) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.510(5) . ?
C10 C12 1.523(5) . ?
C10 C11 1.530(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 1.535(5) . ?
C13 C15 1.535(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(5) . ?
C16 C17 1.412(5) . ?
C17 C18 1.390(5) . ?
C17 C22 1.512(6) . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.513(6) . ?
C22 C23 1.518(6) . ?
C22 C24 1.538(5) . ?
C22 H22 1.0000 . ?
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 C26 1.511(7) . ?
C25 C27 1.530(7) . ?
C25 H25 1.0000 . ?
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 1.327(5) . ?
C28 H28 0.98(4) . ?
C29 H29 1.00(4) . ?
C30 C35 1.403(5) . ?
C30 C31 1.412(5) . ?
C31 C32 1.390(6) . ?
C31 C36 1.515(6) . ?
C32 C33 1.370(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(5) . ?
C34 H34 0.9500 . ?
C35 C39 1.529(5) . ?
C36 C37 1.526(6) . ?
C36 C38 1.529(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.515(5) . ?
C39 C40 1.531(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.396(5) . ?
C42 C47 1.406(5) . ?
C43 C44 1.407(5) . ?
C43 C48 1.521(5) . ?
C44 C45 1.365(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(5) . ?
C46 H46 0.9500 . ?
C47 C51 1.511(6) . ?
C48 C50 1.513(6) . ?
C48 C49 1.522(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.518(7) . ?
C51 C52 1.542(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 N4 113.58(12) . . ?
O2 Si1 N5 122.85(12) . . ?
N4 Si1 N5 94.25(13) . . ?
O2 Si1 N3 78.48(11) . . ?
N4 Si1 N3 125.70(13) . . ?
N5 Si1 N3 124.38(12) . . ?
O2 Si1 C1 38.75(10) . . ?
N4 Si1 C1 128.72(12) . . ?
N5 Si1 C1 136.21(12) . . ?
N3 Si1 C1 39.74(11) . . ?
C2 N1 C4 115.0(2) . . ?
C2 N1 B1 107.7(2) . . ?
C4 N1 B1 134.6(2) . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 N3 131.5(3) . . ?
O2 C1 N3 102.9(2) . . ?
O1 C1 Si1 174.7(2) . . ?
O2 C1 Si1 50.21(13) . . ?
N3 C1 Si1 52.72(14) . . ?
N3 B1 N2 126.5(3) . . ?
N3 B1 N1 128.8(3) . . ?
N2 B1 N1 104.2(3) . . ?
C1 O2 Si1 91.04(16) . . ?
C3 N2 C16 118.5(3) . . ?
C3 N2 B1 107.1(3) . . ?
C16 N2 B1 133.5(3) . . ?
C3 C2 N1 110.1(3) . . ?
C3 C2 H2 128(2) . . ?
N1 C2 H2 121(2) . . ?
C1 N3 B1 122.6(2) . . ?
C1 N3 Si1 87.53(17) . . ?
B1 N3 Si1 146.1(2) . . ?
C2 C3 N2 110.8(3) . . ?
C2 C3 H3 127(2) . . ?
N2 C3 H3 123(2) . . ?
C28 N4 C30 117.7(3) . . ?
C28 N4 Si1 108.3(2) . . ?
C30 N4 Si1 128.7(2) . . ?
C5 C4 C9 120.3(3) . . ?
C5 C4 N1 121.4(3) . . ?
C9 C4 N1 117.6(3) . . ?
C29 N5 C42 115.5(3) . . ?
C29 N5 Si1 108.2(2) . . ?
C42 N5 Si1 134.2(2) . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C10 121.9(3) . . ?
C6 C5 C10 118.9(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 117.7(3) . . ?
C8 C9 C13 120.7(3) . . ?
C4 C9 C13 121.6(3) . . ?
C5 C10 C12 113.0(3) . . ?
C5 C10 C11 110.0(3) . . ?
C12 C10 C11 110.4(3) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
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 . . ?
C9 C13 C14 109.6(3) . . ?
C9 C13 C15 113.0(3) . . ?
C14 C13 C15 109.9(3) . . ?
C9 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.8(3) . . ?
C21 C16 N2 120.5(3) . . ?
C17 C16 N2 118.6(3) . . ?
C18 C17 C16 117.9(4) . . ?
C18 C17 C22 119.7(3) . . ?
C16 C17 C22 122.4(3) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 118.4(4) . . ?
C16 C21 C25 122.3(3) . . ?
C20 C21 C25 119.3(3) . . ?
C17 C22 C23 111.8(3) . . ?
C17 C22 C24 111.8(4) . . ?
C23 C22 C24 110.3(4) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
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 . . ?
C26 C25 C21 112.8(4) . . ?
C26 C25 C27 112.4(6) . . ?
C21 C25 C27 109.5(3) . . ?
C26 C25 H25 107.3 . . ?
C21 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N4 114.6(3) . . ?
C29 C28 H28 127(2) . . ?
N4 C28 H28 118(2) . . ?
C28 C29 N5 114.6(3) . . ?
C28 C29 H29 125(2) . . ?
N5 C29 H29 120(2) . . ?
C35 C30 C31 120.7(3) . . ?
C35 C30 N4 120.0(3) . . ?
C31 C30 N4 119.2(3) . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 C36 118.6(3) . . ?
C30 C31 C36 122.9(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C30 118.3(3) . . ?
C34 C35 C39 119.5(3) . . ?
C30 C35 C39 122.1(3) . . ?
C31 C36 C37 111.9(3) . . ?
C31 C36 C38 110.3(4) . . ?
C37 C36 C38 111.6(3) . . ?
C31 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C38 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C35 113.5(3) . . ?
C41 C39 C40 110.2(3) . . ?
C35 C39 C40 109.2(3) . . ?
C41 C39 H39 107.9 . . ?
C35 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.5(3) . . ?
C43 C42 N5 120.0(3) . . ?
C47 C42 N5 119.2(3) . . ?
C42 C43 C44 118.5(3) . . ?
C42 C43 C48 123.4(3) . . ?
C44 C43 C48 118.0(3) . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 121.3(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 118.4(3) . . ?
C46 C47 C51 118.1(3) . . ?
C42 C47 C51 123.5(3) . . ?
C50 C48 C43 113.2(3) . . ?
C50 C48 C49 109.4(3) . . ?
C43 C48 C49 110.3(3) . . ?
C50 C48 H48 107.9 . . ?
C43 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C53 111.2(4) . . ?
C47 C51 C52 112.7(4) . . ?
C53 C51 C52 108.4(4) . . ?
C47 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Cj1374
_database_code_depnum_ccdc_archive 'CCDC 1936048'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-07-18 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            'C55 H79 B N5 Si'
_chemical_formula_weight         849.13

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.776(3)
_cell_length_b                   20.405(4)
_cell_length_c                   21.920(4)
_cell_angle_alpha                114.35(3)
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                93.08(3)
_cell_volume                     5191(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19256
_cell_measurement_theta_min      1.021
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119415
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.021
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19256
_reflns_number_gt                16224
_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    X-Seed
_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)+(0.0909P)²+1.7842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0138(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19256
_refine_ls_number_parameters     1284
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_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
Si1 Si 0.74433(4) 0.21689(3) 0.92391(3) 0.03213(18) Uani 0.810(3) 1 d . . P . .
N1 N 0.78763(12) 0.27220(8) 1.12352(7) 0.0421(3) Uani 1 1 d . . . . .
C1 C 0.95344(13) 0.23204(10) 0.88677(9) 0.0432(4) Uani 1 1 d . . . . .
B1 B 0.72181(11) 0.27185(8) 1.06150(9) 0.0501(5) Uani 0.810(3) 1 d . . P . .
Si2 Si 1.17388(4) 0.21345(3) 1.42723(3) 0.03525(19) Uani 0.830(3) 1 d . . P . .
N2 N 0.63391(12) 0.31735(8) 1.10500(8) 0.0423(3) Uani 1 1 d . . . . .
C2 C 1.01259(14) 0.18087(11) 0.89655(11) 0.0555(5) Uani 1 1 d . . . . .
B2 B 1.22321(13) 0.28221(9) 1.56648(10) 0.0565(5) Uani 0.830(3) 1 d . . P . .
Si3 Si 0.72181(11) 0.27185(8) 1.06150(9) 0.0501(5) Uani 0.190(3) 1 d . . P . .
N3 N 0.73906(12) 0.24757(10) 0.99883(9) 0.0509(4) Uani 1 1 d . . . . .
C3 C 1.12130(16) 0.19641(13) 0.90848(16) 0.0835(9) Uani 1 1 d . . . . .
H3 H 1.163226 0.163546 0.916732 0.100 Uiso 1 1 calc R U . . .
B3 B 0.74433(4) 0.21689(3) 0.92391(3) 0.03213(18) Uani 0.190(3) 1 d . . P . .
Si4 Si 1.22321(13) 0.28221(9) 1.56648(10) 0.0565(5) Uani 0.170(3) 1 d . . P . .
N4 N 0.84163(10) 0.21592(7) 0.87234(7) 0.0356(3) Uani 1 1 d . . . . .
C4 C 1.16851(17) 0.25916(14) 0.90839(17) 0.0956(12) Uani 1 1 d . . . . .
H4 H 1.242388 0.268771 0.916439 0.115 Uiso 1 1 calc R U . . .
B4 B 1.17388(4) 0.21345(3) 1.42723(3) 0.03525(19) Uani 0.170(3) 1 d . . P . .
N5 N 0.65913(10) 0.16741(7) 0.85765(7) 0.0349(3) Uani 1 1 d . . . . .
C5 C 1.10935(17) 0.30758(13) 0.89675(14) 0.0768(8) Uani 1 1 d . . . . .
H5 H 1.143211 0.350024 0.896409 0.092 Uiso 1 1 calc R U . . .
N6 N 1.24217(11) 0.16108(8) 1.36111(7) 0.0407(3) Uani 1 1 d . . . . .
C6 C 0.99999(15) 0.29557(11) 0.88537(10) 0.0535(5) Uani 1 1 d . . . . .
N7 N 1.07000(11) 0.21185(8) 1.37561(7) 0.0406(3) Uani 1 1 d . . . . .
C7 C 0.96439(16) 0.10853(11) 0.89088(12) 0.0554(5) Uani 1 1 d . . . . .
H7 H 0.886689 0.108283 0.883724 0.066 Uiso 1 1 calc R U . . .
N8 N 1.19611(13) 0.24927(10) 1.50285(9) 0.0520(4) Uani 1 1 d . . . . .
C8 C 1.0027(2) 0.04645(12) 0.83018(12) 0.0638(6) Uani 1 1 d . . . . .
H8A H 0.988938 0.054717 0.789786 0.096 Uiso 1 1 calc R U . . .
H8B H 1.078226 0.043705 0.836729 0.096 Uiso 1 1 calc R U . . .
H8C H 0.965385 0.001073 0.825033 0.096 Uiso 1 1 calc R U . . .
N9 N 1.32527(12) 0.32528(8) 1.60563(7) 0.0416(3) Uani 1 1 d . . . . .
C9 C 0.9846(3) 0.09732(16) 0.95449(14) 0.0907(9) Uani 1 1 d . . . . .
H9A H 0.952242 0.050272 0.948535 0.136 Uiso 1 1 calc R U . . .
H9B H 1.060385 0.098995 0.963785 0.136 Uiso 1 1 calc R U . . .
H9C H 0.954079 0.135479 0.992142 0.136 Uiso 1 1 calc R U . . .
N10 N 1.16215(13) 0.29194(8) 1.62953(7) 0.0441(4) Uani 1 1 d . . . . .
C10 C 0.93542(18) 0.34918(11) 0.87268(11) 0.0556(5) Uani 1 1 d . . . . .
H10 H 0.864438 0.324767 0.854023 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9207(3) 0.41340(17) 0.93838(15) 0.1061(12) Uani 1 1 d . . . . .
H11A H 0.878873 0.447785 0.929642 0.159 Uiso 1 1 calc R U . . .
H11B H 0.884394 0.396834 0.968769 0.159 Uiso 1 1 calc R U . . .
H11C H 0.989504 0.436954 0.959062 0.159 Uiso 1 1 calc R U . . .
C12 C 0.9816(3) 0.37478(19) 0.82211(16) 0.0980(11) Uani 1 1 d . . . . .
H12A H 0.936350 0.409225 0.816128 0.147 Uiso 1 1 calc R U . . .
H12B H 1.051922 0.398231 0.838728 0.147 Uiso 1 1 calc R U . . .
H12C H 0.986112 0.333326 0.779034 0.147 Uiso 1 1 calc R U . . .
C13 C 0.80593(14) 0.17968(10) 0.80440(9) 0.0415(4) Uani 1 1 d . . . . .
H13 H 0.848437 0.174715 0.768102 0.050 Uiso 1 1 calc R U . . .
C14 C 0.70629(14) 0.15311(10) 0.79638(9) 0.0418(4) Uani 1 1 d . . . . .
H14 H 0.670654 0.127175 0.753744 0.050 Uiso 1 1 calc R U . . .
C15 C 0.55346(12) 0.13633(9) 0.85413(9) 0.0395(4) Uani 1 1 d . . . . .
C16 C 0.53803(13) 0.07429(9) 0.86678(9) 0.0427(4) Uani 1 1 d . . . . .
C17 C 0.43635(16) 0.04054(11) 0.85490(13) 0.0613(6) Uani 1 1 d . . . . .
H17 H 0.423949 -0.002167 0.861798 0.074 Uiso 1 1 calc R U . . .
C18 C 0.35463(16) 0.06798(13) 0.83353(17) 0.0830(9) Uani 1 1 d . . . . .
H18 H 0.286626 0.043752 0.825036 0.100 Uiso 1 1 calc R U . . .
C19 C 0.37044(16) 0.13071(13) 0.82425(16) 0.0771(8) Uani 1 1 d . . . . .
H19 H 0.312311 0.149892 0.810947 0.092 Uiso 1 1 calc R U . . .
C20 C 0.47015(14) 0.16668(11) 0.83400(11) 0.0527(5) Uani 1 1 d . . . . .
C21 C 0.62808(15) 0.04369(10) 0.89092(9) 0.0449(4) Uani 1 1 d . . . . .
H21 H 0.675971 0.085372 0.921696 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5935(2) 0.00004(14) 0.93026(14) 0.0760(7) Uani 1 1 d . . . . .
H22A H 0.655128 -0.018006 0.944234 0.114 Uiso 1 1 calc R U . . .
H22B H 0.558112 0.030943 0.969985 0.114 Uiso 1 1 calc R U . . .
H22C H 0.544993 -0.040751 0.901730 0.114 Uiso 1 1 calc R U . . .
C23 C 0.69167(17) -0.00250(12) 0.83234(11) 0.0579(5) Uani 1 1 d . . . . .
H23A H 0.749155 -0.021573 0.849177 0.087 Uiso 1 1 calc R U . . .
H23B H 0.645950 -0.042622 0.799984 0.087 Uiso 1 1 calc R U . . .
H23C H 0.720632 0.027098 0.810355 0.087 Uiso 1 1 calc R U . . .
C24 C 0.48837(17) 0.23674(12) 0.82588(12) 0.0576(5) Uani 1 1 d . . . . .
H24 H 0.556205 0.235264 0.803870 0.069 Uiso 1 1 calc R U . . .
C25 C 0.49850(18) 0.30133(12) 0.89507(13) 0.0610(6) Uani 1 1 d . . . . .
H25A H 0.510221 0.346157 0.889144 0.092 Uiso 1 1 calc R U . . .
H25B H 0.433814 0.302749 0.918413 0.092 Uiso 1 1 calc R U . . .
H25C H 0.557904 0.296151 0.921647 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4020(2) 0.24851(16) 0.78239(18) 0.0916(10) Uani 1 1 d . . . . .
H26A H 0.418071 0.294376 0.779030 0.137 Uiso 1 1 calc R U . . .
H26B H 0.398134 0.208980 0.737478 0.137 Uiso 1 1 calc R U . . .
H26C H 0.334483 0.249730 0.802800 0.137 Uiso 1 1 calc R U . . .
C27 C 0.88741(14) 0.24363(9) 1.12376(9) 0.0410(4) Uani 1 1 d . . . . .
C28 C 0.89302(16) 0.18047(10) 1.13450(9) 0.0464(4) Uani 1 1 d . . . . .
C29 C 0.99218(17) 0.15585(10) 1.13815(11) 0.0525(5) Uani 1 1 d . . . . .
H29 H 0.997792 0.113258 1.145269 0.063 Uiso 1 1 calc R U . . .
C30 C 1.08203(17) 0.19268(11) 1.13153(11) 0.0562(5) Uani 1 1 d . . . . .
H30 H 1.148847 0.175844 1.135090 0.067 Uiso 1 1 calc R U . . .
C31 C 1.07507(16) 0.25425(11) 1.11970(11) 0.0519(5) Uani 1 1 d . . . . .
H31 H 1.137393 0.278381 1.114262 0.062 Uiso 1 1 calc R U . . .
C32 C 0.97826(15) 0.28131(10) 1.11566(9) 0.0448(4) Uani 1 1 d . . . . .
C33 C 0.79499(17) 0.13781(11) 1.14011(11) 0.0523(5) Uani 1 1 d . . . . .
H33 H 0.732453 0.164144 1.137438 0.063 Uiso 1 1 calc R U . . .
C34 C 0.79544(18) 0.12973(12) 1.20619(11) 0.0580(5) Uani 1 1 d . . . . .
H34A H 0.731143 0.102043 1.207534 0.087 Uiso 1 1 calc R U . . .
H34B H 0.856647 0.104392 1.209943 0.087 Uiso 1 1 calc R U . . .
H34C H 0.798840 0.177575 1.243588 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7849(2) 0.06272(15) 1.08058(13) 0.0831(8) Uani 1 1 d . . . . .
H35A H 0.784626 0.068451 1.038334 0.125 Uiso 1 1 calc R U . . .
H35B H 0.844325 0.035410 1.083180 0.125 Uiso 1 1 calc R U . . .
H35C H 0.719174 0.036687 1.082471 0.125 Uiso 1 1 calc R U . . .
C36 C 0.97055(15) 0.35011(10) 1.10436(10) 0.0462(4) Uani 1 1 d . . . . .
H36 H 0.909622 0.341446 1.071648 0.055 Uiso 1 1 calc R U . . .
C37 C 0.9479(2) 0.41466(11) 1.16920(12) 0.0642(6) Uani 1 1 d . . . . .
H37A H 0.885754 0.402110 1.188466 0.096 Uiso 1 1 calc R U . . .
H37B H 1.008354 0.426913 1.201397 0.096 Uiso 1 1 calc R U . . .
H37C H 0.934985 0.456151 1.159082 0.096 Uiso 1 1 calc R U . . .
C38 C 1.06731(17) 0.36972(11) 1.07438(12) 0.0573(5) Uani 1 1 d . . . . .
H38A H 1.057200 0.414075 1.068493 0.086 Uiso 1 1 calc R U . . .
H38B H 1.129156 0.377232 1.104632 0.086 Uiso 1 1 calc R U . . .
H38C H 1.077685 0.330446 1.030783 0.086 Uiso 1 1 calc R U . . .
C39 C 0.73899(17) 0.30678(11) 1.18428(9) 0.0513(5) Uani 1 1 d . . . . .
H39 H 0.765196 0.310659 1.226726 0.062 Uiso 1 1 calc R U . . .
C40 C 0.65053(17) 0.33335(11) 1.17349(10) 0.0513(5) Uani 1 1 d . . . . .
H40 H 0.605176 0.359429 1.207368 0.062 Uiso 1 1 calc R U . . .
C41 C 0.54453(14) 0.34356(10) 1.08327(10) 0.0438(4) Uani 1 1 d . . . . .
C42 C 0.44732(17) 0.30414(14) 1.07203(16) 0.0720(8) Uani 1 1 d . . . . .
C43 C 0.35980(17) 0.33385(15) 1.05670(19) 0.0862(10) Uani 1 1 d . . . . .
H43 H 0.292807 0.308495 1.049515 0.103 Uiso 1 1 calc R U . . .
C44 C 0.36830(16) 0.39907(13) 1.05176(14) 0.0637(6) Uani 1 1 d . . . . .
H44 H 0.307501 0.418327 1.041592 0.076 Uiso 1 1 calc R U . . .
C45 C 0.46533(15) 0.43652(11) 1.06159(10) 0.0481(4) Uani 1 1 d . . . . .
H45 H 0.470740 0.481162 1.057554 0.058 Uiso 1 1 calc R U . . .
C46 C 0.55547(14) 0.40949(10) 1.07739(9) 0.0420(4) Uani 1 1 d . . . . .
C47 C 0.4446(4) 0.2404(3) 1.0927(3) 0.0417(10) Uani 0.5 1 d . . P A 1
H47 H 0.500732 0.249543 1.128617 0.050 Uiso 0.5 1 calc R U P A 1
C48 C 0.3410(4) 0.2226(3) 1.1150(3) 0.0525(10) Uani 0.5 1 d . . P A 1
H48A H 0.324722 0.262633 1.156775 0.079 Uiso 0.5 1 calc R U P A 1
H48B H 0.285825 0.214954 1.080258 0.079 Uiso 0.5 1 calc R U P A 1
H48C H 0.344745 0.178682 1.122586 0.079 Uiso 0.5 1 calc R U P A 1
C49 C 0.4735(4) 0.1794(2) 1.0275(2) 0.0543(10) Uani 0.5 1 d . . P A 1
H49A H 0.541266 0.192514 1.014307 0.081 Uiso 0.5 1 calc R U P A 1
H49B H 0.478245 0.135101 1.034439 0.081 Uiso 0.5 1 calc R U P A 1
H49C H 0.419326 0.171373 0.992111 0.081 Uiso 0.5 1 calc R U P A 1
C50 C 0.6671(5) 0.4501(3) 1.0871(3) 0.0391(13) Uani 0.764(6) 1 d . . P B 1
H50 H 0.721211 0.414013 1.077707 0.047 Uiso 0.764(6) 1 calc R U P B 1
C51 C 0.6849(3) 0.50522(17) 1.16003(15) 0.0664(10) Uani 0.764(6) 1 d . . P B 1
H51A H 0.676146 0.480722 1.189935 0.100 Uiso 0.764(6) 1 calc R U P B 1
H51B H 0.756143 0.528344 1.167159 0.100 Uiso 0.764(6) 1 calc R U P B 1
H51C H 0.633808 0.541879 1.169714 0.100 Uiso 0.764(6) 1 calc R U P B 1
C52 C 0.6805(2) 0.4873(2) 1.04032(15) 0.0531(8) Uani 0.764(6) 1 d . . P B 1
H52A H 0.668969 0.451707 0.993740 0.080 Uiso 0.764(6) 1 calc R U P B 1
H52B H 0.629362 0.523970 1.049758 0.080 Uiso 0.764(6) 1 calc R U P B 1
H52C H 0.751697 0.510435 1.047203 0.080 Uiso 0.764(6) 1 calc R U P B 1
C53 C 1.33711(13) 0.12435(10) 1.35757(9) 0.0430(4) Uani 1 1 d . . . . .
C54 C 1.33516(15) 0.06425(11) 1.37310(10) 0.0483(4) Uani 1 1 d . . . . .
C55 C 1.42417(17) 0.02403(13) 1.36050(12) 0.0606(5) Uani 1 1 d . . . . .
H55 H 1.424701 -0.017099 1.370419 0.073 Uiso 1 1 calc R U . . .
C56 C 1.51063(18) 0.04346(15) 1.33396(15) 0.0747(7) Uani 1 1 d . . . . .
H56 H 1.569144 0.014670 1.324112 0.090 Uiso 1 1 calc R U . . .
C57 C 1.51265(17) 0.10429(16) 1.32168(15) 0.0744(7) Uani 1 1 d . . . . .
H57 H 1.574087 0.117897 1.305057 0.089 Uiso 1 1 calc R U . . .
C58 C 1.42652(14) 0.14693(12) 1.33298(11) 0.0533(5) Uani 1 1 d . . . . .
C59 C 1.23868(18) 0.04189(11) 1.40115(11) 0.0567(5) Uani 1 1 d . . . . .
H59 H 1.212296 0.086920 1.435368 0.068 Uiso 1 1 calc R U . . .
C60 C 1.2620(3) -0.00705(13) 1.43650(14) 0.0799(8) Uani 1 1 d . . . . .
H60A H 1.197056 -0.019467 1.453339 0.120 Uiso 1 1 calc R U . . .
H60B H 1.290255 -0.051225 1.404699 0.120 Uiso 1 1 calc R U . . .
H60C H 1.313505 0.018196 1.474105 0.120 Uiso 1 1 calc R U . . .
C61 C 1.14993(17) 0.00594(12) 1.34619(13) 0.0654(6) Uani 1 1 d . . . . .
H61A H 1.089028 -0.007846 1.365623 0.098 Uiso 1 1 calc R U . . .
H61B H 1.129905 0.039956 1.327574 0.098 Uiso 1 1 calc R U . . .
H61C H 1.174452 -0.037138 1.310455 0.098 Uiso 1 1 calc R U . . .
C62 C 1.42951(17) 0.21562(13) 1.32159(12) 0.0606(6) Uani 1 1 d . . . . .
H62 H 1.359836 0.217429 1.300560 0.073 Uiso 1 1 calc R U . . .
C63 C 1.44467(19) 0.28130(14) 1.38886(13) 0.0689(6) Uani 1 1 d . . . . .
H63A H 1.446544 0.325423 1.381263 0.103 Uiso 1 1 calc R U . . .
H63B H 1.386291 0.281063 1.416821 0.103 Uiso 1 1 calc R U . . .
H63C H 1.510895 0.279551 1.411655 0.103 Uiso 1 1 calc R U . . .
C64 C 1.5145(2) 0.21936(19) 1.27459(18) 0.0944(10) Uani 1 1 d . . . . .
H64A H 1.512253 0.264720 1.269384 0.142 Uiso 1 1 calc R U . . .
H64B H 1.583725 0.217081 1.293795 0.142 Uiso 1 1 calc R U . . .
H64C H 1.501695 0.178662 1.230672 0.142 Uiso 1 1 calc R U . . .
C65 C 1.18599(14) 0.14719(11) 1.29971(9) 0.0474(4) Uani 1 1 d . . . . .
H65 H 1.212366 0.120736 1.256995 0.057 Uiso 1 1 calc R U . . .
C66 C 1.09281(14) 0.17483(11) 1.30783(9) 0.0477(4) Uani 1 1 d . . . . .
H66 H 1.046157 0.170073 1.271478 0.057 Uiso 1 1 calc R U . . .
C67 C 0.96677(13) 0.23865(10) 1.38898(9) 0.0452(4) Uani 1 1 d . . . . .
C68 C 0.88592(15) 0.19524(11) 1.39889(12) 0.0606(6) Uani 1 1 d . . . . .
C69 C 0.78532(17) 0.22084(14) 1.40636(16) 0.0863(10) Uani 1 1 d . . . . .
H69 H 0.729067 0.193444 1.414247 0.104 Uiso 1 1 calc R U . . .
C70 C 0.76625(18) 0.28522(14) 1.40250(16) 0.0884(10) Uani 1 1 d . . . . .
H70 H 0.697312 0.301309 1.407531 0.106 Uiso 1 1 calc R U . . .
C71 C 0.84563(18) 0.32562(13) 1.39154(13) 0.0706(7) Uani 1 1 d . . . . .
H71 H 0.831226 0.369562 1.388817 0.085 Uiso 1 1 calc R U . . .
C72 C 0.94813(15) 0.30351(11) 1.38421(10) 0.0506(5) Uani 1 1 d . . . . .
C73 C 0.90498(17) 0.12231(12) 1.39840(13) 0.0655(6) Uani 1 1 d D . . . .
H73 H 0.971382 0.106787 1.375191 0.079 Uiso 1 1 calc R U . . .
C74 C 0.9209(3) 0.12561(17) 1.46691(17) 0.1058(11) Uani 1 1 d D . . . .
H74A H 0.932893 0.077398 1.464016 0.159 Uiso 1 1 calc R U . . .
H74B H 0.982013 0.158738 1.489984 0.159 Uiso 1 1 calc R U . . .
H74C H 0.858427 0.142877 1.492020 0.159 Uiso 1 1 calc R U . . .
C75 C 0.8183(4) 0.06565(16) 1.3585(2) 0.1270(16) Uani 1 1 d D . . . .
H75A H 0.809307 0.064536 1.313486 0.190 Uiso 1 1 calc R U . . .
H75B H 0.837054 0.018293 1.354852 0.190 Uiso 1 1 calc R U . . .
H75C H 0.752538 0.077523 1.381252 0.190 Uiso 1 1 calc R U . . .
C76 C 1.03320(17) 0.34894(11) 1.36963(10) 0.0528(5) Uani 1 1 d . . . . .
H76 H 1.100200 0.324612 1.365380 0.063 Uiso 1 1 calc R U . . .
C77 C 1.0501(2) 0.42404(12) 1.42715(12) 0.0636(6) Uani 1 1 d . . . . .
H77A H 1.105348 0.452248 1.416510 0.095 Uiso 1 1 calc R U . . .
H77B H 0.984683 0.448410 1.433256 0.095 Uiso 1 1 calc R U . . .
H77C H 1.071152 0.419556 1.468534 0.095 Uiso 1 1 calc R U . . .
C78 C 1.0078(3) 0.35458(17) 1.30338(13) 0.0858(9) Uani 1 1 d . . . . .
H78A H 1.063890 0.384155 1.295232 0.129 Uiso 1 1 calc R U . . .
H78B H 1.001974 0.306238 1.266653 0.129 Uiso 1 1 calc R U . . .
H78C H 0.941106 0.376941 1.305832 0.129 Uiso 1 1 calc R U . . .
C79 C 1.41899(13) 0.34560(10) 1.58077(9) 0.0419(4) Uani 1 1 d . . . . .
C80 C 1.50290(16) 0.30129(13) 1.56722(16) 0.0678(7) Uani 1 1 d . . . . .
C81 C 1.59594(17) 0.32578(15) 1.54846(18) 0.0833(9) Uani 1 1 d . . . . .
H81 H 1.654402 0.296959 1.539339 0.100 Uiso 1 1 calc R U . . .
C82 C 1.60450(16) 0.39067(13) 1.54295(13) 0.0621(6) Uani 1 1 d . . . . .
H82 H 1.668496 0.406177 1.530334 0.074 Uiso 1 1 calc R U . . .
C83 C 1.52026(15) 0.43330(11) 1.55573(10) 0.0503(4) Uani 1 1 d . . . . .
H83 H 1.526474 0.477741 1.551332 0.060 Uiso 1 1 calc R U . . .
C84 C 1.42584(15) 0.41152(10) 1.57510(9) 0.0448(4) Uani 1 1 d . . . . .
C86 C 1.4920(3) 0.2386(3) 1.5911(4) 0.0468(10) Uani 0.5 1 d . . P C 1
H86 H 1.440682 0.250865 1.627169 0.056 Uiso 0.5 1 calc R U P C 1
C87 C 1.5930(4) 0.2199(3) 1.6156(3) 0.0629(11) Uani 0.5 1 d . . P C 1
H87A H 1.621628 0.260995 1.656132 0.094 Uiso 0.5 1 calc R U P C 1
H87B H 1.579019 0.177953 1.625937 0.094 Uiso 0.5 1 calc R U P C 1
H87C H 1.643766 0.208545 1.580674 0.094 Uiso 0.5 1 calc R U P C 1
C88 C 1.4443(4) 0.1762(3) 1.5281(3) 0.0606(11) Uani 0.5 1 d . . P C 1
H88A H 1.379041 0.189959 1.513466 0.091 Uiso 0.5 1 calc R U P C 1
H88B H 1.493956 0.164514 1.492453 0.091 Uiso 0.5 1 calc R U P C 1
H88C H 1.429209 0.133921 1.537716 0.091 Uiso 0.5 1 calc R U P C 1
C89 C 1.3477(8) 0.4626(8) 1.5962(7) 0.046(2) Uani 0.5 1 d . . P D 1
H89 H 1.304487 0.450224 1.627854 0.055 Uiso 0.5 1 calc R U P D 1
C90 C 1.2736(4) 0.4518(3) 1.5360(3) 0.0641(13) Uani 0.5 1 d . . P D 1
H90A H 1.219958 0.486871 1.550457 0.096 Uiso 0.5 1 calc R U P D 1
H90B H 1.313925 0.458867 1.501522 0.096 Uiso 0.5 1 calc R U P D 1
H90C H 1.239704 0.402841 1.517481 0.096 Uiso 0.5 1 calc R U P D 1
C91 C 1.3830(4) 0.5437(3) 1.6331(3) 0.0660(12) Uani 0.5 1 d . . P D 1
H91A H 1.321025 0.571871 1.644349 0.099 Uiso 0.5 1 calc R U P D 1
H91B H 1.424394 0.552193 1.674311 0.099 Uiso 0.5 1 calc R U P D 1
H91C H 1.425847 0.558490 1.603940 0.099 Uiso 0.5 1 calc R U P D 1
C92 C 1.31743(16) 0.35158(10) 1.67546(9) 0.0470(4) Uani 1 1 d . . . . .
H92 H 1.371469 0.379328 1.707987 0.056 Uiso 1 1 calc R U . . .
C93 C 1.22284(17) 0.33182(10) 1.68936(9) 0.0489(4) Uani 1 1 d . . . . .
H93 H 1.199987 0.343066 1.733186 0.059 Uiso 1 1 calc R U . . .
C94 C 1.05647(16) 0.26616(10) 1.63254(9) 0.0467(4) Uani 1 1 d . . . . .
C95 C 0.97234(16) 0.30304(10) 1.62257(10) 0.0500(5) Uani 1 1 d . . . . .
C96 C 0.87029(19) 0.27875(12) 1.62958(12) 0.0621(6) Uani 1 1 d . . . . .
H96 H 0.812032 0.303012 1.623687 0.075 Uiso 1 1 calc R U . . .
C97 C 0.8538(2) 0.21969(12) 1.64504(13) 0.0701(7) Uani 1 1 d . . . . .
H97 H 0.784340 0.204034 1.649834 0.084 Uiso 1 1 calc R U . . .
C98 C 0.9371(2) 0.18354(12) 1.65349(12) 0.0649(7) Uani 1 1 d . . . . .
H98 H 0.924186 0.142477 1.662952 0.078 Uiso 1 1 calc R U . . .
C99 C 1.04031(18) 0.20630(10) 1.64838(10) 0.0541(5) Uani 1 1 d . . . . .
C100 C 0.99154(16) 0.36811(10) 1.60600(10) 0.0505(5) Uani 1 1 d . . . . .
H100 H 1.050695 0.358123 1.575247 0.061 Uiso 1 1 calc R U . . .
C101 C 0.89762(17) 0.38233(11) 1.57050(12) 0.0590(5) Uani 1 1 d . . . . .
H10A H 0.914833 0.424632 1.561265 0.088 Uiso 1 1 calc R U . . .
H10B H 0.879616 0.340255 1.528174 0.088 Uiso 1 1 calc R U . . .
H10C H 0.837724 0.391305 1.599098 0.088 Uiso 1 1 calc R U . . .
C102 C 1.0258(2) 0.43593(11) 1.66963(12) 0.0647(6) Uani 1 1 d . . . . .
H10D H 1.086447 0.426420 1.692350 0.097 Uiso 1 1 calc R U . . .
H10E H 1.044926 0.475912 1.657383 0.097 Uiso 1 1 calc R U . . .
H10F H 0.967750 0.448739 1.699753 0.097 Uiso 1 1 calc R U . . .
C103 C 1.1318(2) 0.16594(12) 1.65726(11) 0.0600(6) Uani 1 1 d . . . . .
H103 H 1.195617 0.200436 1.670785 0.072 Uiso 1 1 calc R U . . .
C104 C 1.1519(3) 0.10422(17) 1.59044(14) 0.0926(10) Uani 1 1 d . . . . .
H10G H 1.211049 0.078490 1.596639 0.139 Uiso 1 1 calc R U . . .
H10H H 1.089046 0.070850 1.574280 0.139 Uiso 1 1 calc R U . . .
H10I H 1.168546 0.123731 1.557538 0.139 Uiso 1 1 calc R U . . .
C105 C 1.1182(2) 0.13880(13) 1.71174(11) 0.0678(6) Uani 1 1 d . . . . .
H10J H 1.179639 0.113374 1.714898 0.102 Uiso 1 1 calc R U . . .
H10K H 1.111155 0.179786 1.754794 0.102 Uiso 1 1 calc R U . . .
H10L H 1.055030 0.105754 1.700645 0.102 Uiso 1 1 calc R U . . .
C106 C 0.6831(9) 0.3702(5) 0.7959(6) 0.118(4) Uani 0.690(6) 1 d D . P E 1
H10M H 0.633918 0.332421 0.797334 0.178 Uiso 0.690(6) 1 calc R U P E 1
H10N H 0.741450 0.348055 0.768417 0.178 Uiso 0.690(6) 1 calc R U P E 1
H10O H 0.710332 0.401797 0.841483 0.178 Uiso 0.690(6) 1 calc R U P E 1
C107 C 0.6252(3) 0.4154(2) 0.7647(2) 0.0695(12) Uani 0.690(6) 1 d D . P E 1
H10P H 0.596917 0.383597 0.718777 0.083 Uiso 0.690(6) 1 calc R U P E 1
H10Q H 0.565725 0.437467 0.792015 0.083 Uiso 0.690(6) 1 calc R U P E 1
C108 C 0.7004(3) 0.4733(3) 0.7624(3) 0.0600(12) Uani 0.690(6) 1 d D . P E 1
H10R H 0.758159 0.450163 0.733856 0.072 Uiso 0.690(6) 1 calc R U P E 1
H10S H 0.731446 0.502460 0.808260 0.072 Uiso 0.690(6) 1 calc R U P E 1
C109 C 0.6526(4) 0.5230(3) 0.7362(3) 0.0802(15) Uani 0.690(6) 1 d D U P E 1
H10T H 0.599857 0.550295 0.767122 0.096 Uiso 0.690(6) 1 calc R U P E 1
H10U H 0.616038 0.494017 0.691918 0.096 Uiso 0.690(6) 1 calc R U P E 1
C110 C 0.7348(5) 0.5757(3) 0.7290(3) 0.1048(18) Uani 0.690(6) 1 d D . P E 1
H11D H 0.786951 0.548648 0.697441 0.126 Uiso 0.690(6) 1 calc R U P E 1
H11E H 0.772045 0.604479 0.773105 0.126 Uiso 0.690(6) 1 calc R U P E 1
C111 C 0.6835(10) 0.6263(7) 0.7032(8) 0.184(6) Uani 0.690(6) 1 d D . P E 1
H11F H 0.737635 0.659819 0.698937 0.276 Uiso 0.690(6) 1 calc R U P E 1
H11G H 0.647490 0.597835 0.659275 0.276 Uiso 0.690(6) 1 calc R U P E 1
H11H H 0.632605 0.653587 0.734830 0.276 Uiso 0.690(6) 1 calc R U P E 1
C112 C 0.6646(14) 0.3712(9) 0.7891(8) 0.081(6) Uani 0.310(6) 1 d D . P E 2
H11Q H 0.713784 0.337373 0.792220 0.122 Uiso 0.310(6) 1 calc R U P E 2
H11R H 0.634265 0.396173 0.832531 0.122 Uiso 0.310(6) 1 calc R U P E 2
H11S H 0.608479 0.344777 0.754936 0.122 Uiso 0.310(6) 1 calc R U P E 2
C113 C 0.7233(11) 0.4268(7) 0.7694(8) 0.128(5) Uani 0.310(6) 1 d D . P E 2
H11I H 0.780701 0.453067 0.803541 0.154 Uiso 0.310(6) 1 calc R U P E 2
H11J H 0.754877 0.401594 0.725828 0.154 Uiso 0.310(6) 1 calc R U P E 2
C114 C 0.6488(12) 0.4801(7) 0.7642(8) 0.119(7) Uani 0.310(6) 1 d D . P E 2
H11O H 0.621197 0.507924 0.808569 0.142 Uiso 0.310(6) 1 calc R U P E 2
H11P H 0.588700 0.453666 0.732416 0.142 Uiso 0.310(6) 1 calc R U P E 2
C115 C 0.7064(8) 0.5317(5) 0.7397(6) 0.085(4) Uani 0.310(6) 1 d D . P E 2
H11M H 0.769152 0.555285 0.770043 0.102 Uiso 0.310(6) 1 calc R U P E 2
H11N H 0.730916 0.503501 0.694415 0.102 Uiso 0.310(6) 1 calc R U P E 2
C116 C 0.6400(8) 0.5889(5) 0.7367(6) 0.087(3) Uani 0.310(6) 1 d D . P E 2
H11K H 0.626871 0.623798 0.782626 0.105 Uiso 0.310(6) 1 calc R U P E 2
H11L H 0.571548 0.566748 0.712735 0.105 Uiso 0.310(6) 1 calc R U P E 2
C117 C 0.6997(9) 0.6276(7) 0.6992(8) 0.068(3) Uani 0.310(6) 1 d D . P E 2
H11T H 0.657777 0.665261 0.696594 0.102 Uiso 0.310(6) 1 calc R U P E 2
H11U H 0.767150 0.649412 0.723423 0.102 Uiso 0.310(6) 1 calc R U P E 2
H11V H 0.712035 0.592576 0.653793 0.102 Uiso 0.310(6) 1 calc R U P E 2
C47' C 0.4325(4) 0.2211(3) 1.0582(4) 0.0486(11) Uani 0.5 1 d . . P A 2
H47' H 0.502600 0.200682 1.048554 0.058 Uiso 0.5 1 calc R U P A 2
C48' C 0.4039(6) 0.2248(3) 1.1266(3) 0.0721(16) Uani 0.5 1 d . . P A 2
H48D H 0.455160 0.257843 1.161191 0.108 Uiso 0.5 1 calc R U P A 2
H48E H 0.333702 0.242386 1.136353 0.108 Uiso 0.5 1 calc R U P A 2
H48F H 0.404435 0.176654 1.126217 0.108 Uiso 0.5 1 calc R U P A 2
C49' C 0.3533(3) 0.1700(2) 1.0041(2) 0.0499(9) Uani 0.5 1 d . . P A 2
H49D H 0.372095 0.167844 0.960324 0.075 Uiso 0.5 1 calc R U P A 2
H49E H 0.353740 0.121693 1.003491 0.075 Uiso 0.5 1 calc R U P A 2
H49F H 0.283007 0.187425 1.013627 0.075 Uiso 0.5 1 calc R U P A 2
C50' C 0.6425(16) 0.4554(14) 1.1002(12) 0.041(4) Uani 0.236(6) 1 d . . P B 2
H50' H 0.683902 0.441090 1.131602 0.050 Uiso 0.236(6) 1 calc R U P B 2
C51' C 0.6344(9) 0.5391(7) 1.1350(7) 0.086(5) Uani 0.236(6) 1 d . . P B 2
H51D H 0.705052 0.563278 1.148038 0.129 Uiso 0.236(6) 1 calc R U P B 2
H51E H 0.599331 0.555124 1.103763 0.129 Uiso 0.236(6) 1 calc R U P B 2
H51F H 0.593845 0.551180 1.175029 0.129 Uiso 0.236(6) 1 calc R U P B 2
C52' C 0.7119(9) 0.4455(7) 1.0385(7) 0.068(4) Uani 0.236(6) 1 d . . P B 2
H52D H 0.775302 0.478451 1.054318 0.102 Uiso 0.236(6) 1 calc R U P B 2
H52E H 0.731913 0.395664 1.017649 0.102 Uiso 0.236(6) 1 calc R U P B 2
H52F H 0.671456 0.456361 1.005597 0.102 Uiso 0.236(6) 1 calc R U P B 2
C86' C 1.4921(4) 0.2204(3) 1.5550(3) 0.0453(10) Uani 0.5 1 d . . P C 2
H86' H 1.416925 0.202451 1.541397 0.054 Uiso 0.5 1 calc R U P C 2
C87' C 1.5152(5) 0.2231(3) 1.6250(3) 0.0590(11) Uani 0.5 1 d . . P C 2
H87D H 1.471565 0.257745 1.657149 0.088 Uiso 0.5 1 calc R U P C 2
H87E H 1.499280 0.175177 1.624157 0.088 Uiso 0.5 1 calc R U P C 2
H87F H 1.589466 0.238093 1.638596 0.088 Uiso 0.5 1 calc R U P C 2
C88' C 1.5599(3) 0.1665(2) 1.5051(2) 0.0540(9) Uani 0.5 1 d . . P C 2
H88D H 1.545220 0.164683 1.460312 0.081 Uiso 0.5 1 calc R U P C 2
H88E H 1.634223 0.181473 1.518700 0.081 Uiso 0.5 1 calc R U P C 2
H88F H 1.544037 0.118558 1.504260 0.081 Uiso 0.5 1 calc R U P C 2
C89' C 1.3199(8) 0.4553(7) 1.5833(6) 0.044(2) Uani 0.5 1 d . . P D 2
H89' H 1.256848 0.421655 1.577547 0.053 Uiso 0.5 1 calc R U P D 2
C90' C 1.3112(4) 0.4869(3) 1.5306(3) 0.0596(11) Uani 0.5 1 d . . P D 2
H90D H 1.307976 0.447629 1.485563 0.089 Uiso 0.5 1 calc R U P D 2
H90E H 1.247495 0.513012 1.536700 0.089 Uiso 0.5 1 calc R U P D 2
H90F H 1.372784 0.520004 1.536128 0.089 Uiso 0.5 1 calc R U P D 2
C91' C 1.3250(6) 0.5153(3) 1.6530(3) 0.0769(15) Uani 0.5 1 d . . P D 2
H91D H 1.330452 0.494741 1.686181 0.115 Uiso 0.5 1 calc R U P D 2
H91E H 1.386545 0.548494 1.658782 0.115 Uiso 0.5 1 calc R U P D 2
H91F H 1.261256 0.541502 1.659353 0.115 Uiso 0.5 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N3 1.502(2) . ?
Si1 N4 1.6999(15) . ?
Si1 N5 1.7016(16) . ?
N1 C39 1.406(2) . ?
N1 C27 1.431(2) . ?
N1 B1 1.575(2) . ?
C1 C2 1.403(3) . ?
C1 C6 1.409(3) . ?
C1 N4 1.445(2) . ?
B1 N3 1.284(3) . ?
B1 N2 1.574(2) . ?
Si2 N8 1.521(2) . ?
Si2 N6 1.7030(16) . ?
Si2 N7 1.7091(16) . ?
N2 C40 1.406(2) . ?
N2 C41 1.436(2) . ?
C2 C3 1.400(3) . ?
C2 C7 1.523(3) . ?
B2 N8 1.301(3) . ?
B2 N9 1.549(2) . ?
B2 N10 1.553(2) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
N4 C13 1.410(2) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
N5 C14 1.412(2) . ?
N5 C15 1.447(2) . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
N6 C65 1.419(2) . ?
N6 C53 1.447(2) . ?
C6 C10 1.513(3) . ?
N7 C66 1.409(2) . ?
N7 C67 1.446(2) . ?
C7 C9 1.520(4) . ?
C7 C8 1.526(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C92 1.406(2) . ?
N9 C79 1.440(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C93 1.406(3) . ?
N10 C94 1.436(2) . ?
C10 C11 1.521(3) . ?
C10 C12 1.527(3) . ?
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 1.334(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.407(3) . ?
C15 C16 1.408(3) . ?
C16 C17 1.402(3) . ?
C16 C21 1.519(3) . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.518(3) . ?
C21 C23 1.530(3) . ?
C21 C22 1.532(3) . ?
C21 H21 1.0000 . ?
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 C26 1.530(3) . ?
C24 C25 1.541(3) . ?
C24 H24 1.0000 . ?
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 C28 1.407(3) . ?
C27 C32 1.414(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.524(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.530(3) . ?
C33 C34 1.524(3) . ?
C33 C35 1.545(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 C38 1.527(3) . ?
C36 C37 1.536(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.336(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.401(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.396(3) . ?
C42 C47 1.543(5) . ?
C42 C47' 1.592(5) . ?
C43 C44 1.378(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9500 . ?
C46 C50' 1.35(3) . ?
C46 C50 1.574(6) . ?
C47 C48 1.502(6) . ?
C47 C49 1.530(6) . ?
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 C52 1.515(8) . ?
C50 C51 1.530(7) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.401(3) . ?
C53 C58 1.411(3) . ?
C54 C55 1.405(3) . ?
C54 C59 1.523(3) . ?
C55 C56 1.377(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(3) . ?
C57 H57 0.9500 . ?
C58 C62 1.520(3) . ?
C59 C60 1.531(4) . ?
C59 C61 1.542(3) . ?
C59 H59 1.0000 . ?
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 C63 1.528(4) . ?
C62 C64 1.538(3) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.330(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.402(3) . ?
C67 C68 1.404(3) . ?
C68 C69 1.402(3) . ?
C68 C73 1.516(3) . ?
C69 C70 1.385(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.361(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(3) . ?
C71 H71 0.9500 . ?
C72 C76 1.516(3) . ?
C73 C74 1.483(4) . ?
C73 C75 1.517(4) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.530(3) . ?
C76 C78 1.530(3) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.399(3) . ?
C79 C84 1.399(3) . ?
C80 C81 1.402(3) . ?
C80 C86' 1.557(5) . ?
C80 C86 1.571(6) . ?
C81 C82 1.377(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.382(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.400(3) . ?
C83 H83 0.9500 . ?
C84 C89 1.428(15) . ?
C84 C89' 1.636(11) . ?
C86 C87 1.510(6) . ?
C86 C88 1.524(7) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.534(11) . ?
C89 C91 1.546(14) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.336(3) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.406(3) . ?
C94 C99 1.408(3) . ?
C95 C96 1.405(3) . ?
C95 C100 1.524(3) . ?
C96 C97 1.388(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.377(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.398(3) . ?
C98 H98 0.9500 . ?
C99 C103 1.519(3) . ?
C100 C101 1.516(3) . ?
C100 C102 1.536(3) . ?
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 C105 1.520(3) . ?
C103 C104 1.527(3) . ?
C103 H103 1.0000 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C107 1.557(7) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.501(5) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 C109 1.503(6) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.520(6) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 C111 1.533(8) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C112 C113 1.536(9) . ?
C112 H11Q 0.9800 . ?
C112 H11R 0.9800 . ?
C112 H11S 0.9800 . ?
C113 C114 1.520(9) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.531(9) . ?
C114 H11O 0.9900 . ?
C114 H11P 0.9900 . ?
C115 C116 1.500(8) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 C117 1.546(9) . ?
C116 H11K 0.9900 . ?
C116 H11L 0.9900 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
C47' C49' 1.522(7) . ?
C47' C48' 1.526(8) . ?
C47' H47' 1.0000 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' C51' 1.57(3) . ?
C50' C52' 1.586(18) . ?
C50' H50' 1.0000 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C86' C88' 1.524(6) . ?
C86' C87' 1.533(7) . ?
C86' H86' 1.0000 . ?
C87' H87D 0.9800 . ?
C87' H87E 0.9800 . ?
C87' H87F 0.9800 . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
C89' C91' 1.511(13) . ?
C89' C90' 1.539(15) . ?
C89' H89' 1.0000 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C91' H91D 0.9800 . ?
C91' H91E 0.9800 . ?
C91' H91F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Si1 N4 133.28(9) . . ?
N3 Si1 N5 134.89(8) . . ?
N4 Si1 N5 91.80(7) . . ?
C39 N1 C27 119.63(15) . . ?
C39 N1 B1 112.68(14) . . ?
C27 N1 B1 127.67(14) . . ?
C2 C1 C6 122.46(17) . . ?
C2 C1 N4 118.34(16) . . ?
C6 C1 N4 119.01(18) . . ?
N3 B1 N2 133.39(14) . . ?
N3 B1 N1 132.14(14) . . ?
N2 B1 N1 94.28(12) . . ?
N8 Si2 N6 134.53(9) . . ?
N8 Si2 N7 133.44(9) . . ?
N6 Si2 N7 92.02(8) . . ?
C40 N2 C41 119.16(15) . . ?
C40 N2 B1 112.47(14) . . ?
C41 N2 B1 128.36(14) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 C7 119.5(2) . . ?
C1 C2 C7 122.82(16) . . ?
N8 B2 N9 132.90(15) . . ?
N8 B2 N10 131.43(15) . . ?
N9 B2 N10 95.67(14) . . ?
B1 N3 Si1 172.66(15) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C13 N4 C1 117.39(14) . . ?
C13 N4 Si1 111.07(11) . . ?
C1 N4 Si1 130.13(12) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C14 N5 C15 117.30(14) . . ?
C14 N5 Si1 110.82(11) . . ?
C15 N5 Si1 131.80(12) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C65 N6 C53 117.35(14) . . ?
C65 N6 Si2 110.36(12) . . ?
C53 N6 Si2 131.93(12) . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 C10 121.0(2) . . ?
C1 C6 C10 121.85(17) . . ?
C66 N7 C67 117.08(15) . . ?
C66 N7 Si2 110.56(12) . . ?
C67 N7 Si2 132.34(13) . . ?
C9 C7 C2 112.4(2) . . ?
C9 C7 C8 110.8(2) . . ?
C2 C7 C8 111.0(2) . . ?
C9 C7 H7 107.5 . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
B2 N8 Si2 174.81(15) . . ?
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 . . ?
C92 N9 C79 118.28(15) . . ?
C92 N9 B2 112.16(15) . . ?
C79 N9 B2 129.35(14) . . ?
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 . . ?
C93 N10 C94 119.56(15) . . ?
C93 N10 B2 112.13(15) . . ?
C94 N10 B2 128.31(15) . . ?
C6 C10 C11 110.1(2) . . ?
C6 C10 C12 113.5(2) . . ?
C11 C10 C12 110.2(2) . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
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 . . ?
C14 C13 N4 113.02(15) . . ?
C14 C13 H13 123.5 . . ?
N4 C13 H13 123.5 . . ?
C13 C14 N5 113.22(15) . . ?
C13 C14 H14 123.4 . . ?
N5 C14 H14 123.4 . . ?
C20 C15 C16 122.24(16) . . ?
C20 C15 N5 118.51(16) . . ?
C16 C15 N5 119.13(15) . . ?
C17 C16 C15 117.50(19) . . ?
C17 C16 C21 120.83(18) . . ?
C15 C16 C21 121.66(15) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.41(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 117.0(2) . . ?
C19 C20 C24 122.21(19) . . ?
C15 C20 C24 120.76(16) . . ?
C16 C21 C23 111.05(16) . . ?
C16 C21 C22 113.78(18) . . ?
C23 C21 C22 109.53(19) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 113.28(19) . . ?
C20 C24 C25 110.3(2) . . ?
C26 C24 C25 109.2(2) . . ?
C20 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
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 . . ?
C28 C27 C32 121.80(17) . . ?
C28 C27 N1 119.28(17) . . ?
C32 C27 N1 118.87(16) . . ?
C29 C28 C27 118.15(19) . . ?
C29 C28 C33 119.85(17) . . ?
C27 C28 C33 121.98(17) . . ?
C30 C29 C28 120.87(18) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.30(19) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 121.3(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 117.57(17) . . ?
C31 C32 C36 121.41(18) . . ?
C27 C32 C36 121.01(16) . . ?
C34 C33 C28 112.38(17) . . ?
C34 C33 C35 110.05(19) . . ?
C28 C33 C35 109.58(19) . . ?
C34 C33 H33 108.2 . . ?
C28 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
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 . . ?
C38 C36 C32 113.72(17) . . ?
C38 C36 C37 109.43(18) . . ?
C32 C36 C37 111.68(17) . . ?
C38 C36 H36 107.2 . . ?
C32 C36 H36 107.2 . . ?
C37 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N1 109.96(17) . . ?
C40 C39 H39 125.0 . . ?
N1 C39 H39 125.0 . . ?
C39 C40 N2 110.51(17) . . ?
C39 C40 H40 124.7 . . ?
N2 C40 H40 124.7 . . ?
C42 C41 C46 121.88(17) . . ?
C42 C41 N2 118.60(17) . . ?
C46 C41 N2 119.43(17) . . ?
C43 C42 C41 117.6(2) . . ?
C43 C42 C47 125.7(3) . . ?
C41 C42 C47 115.3(3) . . ?
C43 C42 C47' 116.1(3) . . ?
C41 C42 C47' 124.6(2) . . ?
C44 C43 C42 121.6(2) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.82(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C50' C46 C45 117.2(10) . . ?
C50' C46 C41 123.1(11) . . ?
C45 C46 C41 118.07(17) . . ?
C45 C46 C50 121.8(3) . . ?
C41 C46 C50 120.1(3) . . ?
C48 C47 C49 111.4(4) . . ?
C48 C47 C42 115.4(4) . . ?
C49 C47 C42 100.8(4) . . ?
C48 C47 H47 109.6 . . ?
C49 C47 H47 109.6 . . ?
C42 C47 H47 109.6 . . ?
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 . . ?
C52 C50 C51 110.0(4) . . ?
C52 C50 C46 112.5(5) . . ?
C51 C50 C46 109.1(4) . . ?
C52 C50 H50 108.4 . . ?
C51 C50 H50 108.4 . . ?
C46 C50 H50 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 122.09(18) . . ?
C54 C53 N6 119.41(16) . . ?
C58 C53 N6 118.27(18) . . ?
C53 C54 C55 117.94(19) . . ?
C53 C54 C59 121.20(18) . . ?
C55 C54 C59 120.8(2) . . ?
C56 C55 C54 120.8(2) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C57 C56 C55 120.3(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 121.9(2) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C53 116.9(2) . . ?
C57 C58 C62 122.1(2) . . ?
C53 C58 C62 121.00(18) . . ?
C54 C59 C60 113.4(2) . . ?
C54 C59 C61 111.26(18) . . ?
C60 C59 C61 110.2(2) . . ?
C54 C59 H59 107.2 . . ?
C60 C59 H59 107.2 . . ?
C61 C59 H59 107.2 . . ?
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 . . ?
C58 C62 C63 109.8(2) . . ?
C58 C62 C64 113.6(2) . . ?
C63 C62 C64 110.0(2) . . ?
C58 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N6 113.40(16) . . ?
C66 C65 H65 123.3 . . ?
N6 C65 H65 123.3 . . ?
C65 C66 N7 113.47(17) . . ?
C65 C66 H66 123.3 . . ?
N7 C66 H66 123.3 . . ?
C72 C67 C68 122.07(17) . . ?
C72 C67 N7 118.56(17) . . ?
C68 C67 N7 118.98(18) . . ?
C69 C68 C67 117.0(2) . . ?
C69 C68 C73 121.2(2) . . ?
C67 C68 C73 121.76(18) . . ?
C70 C69 C68 121.4(2) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 C69 120.4(2) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 121.1(2) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C71 C72 C67 117.9(2) . . ?
C71 C72 C76 119.2(2) . . ?
C67 C72 C76 122.80(17) . . ?
C74 C73 C68 112.5(2) . . ?
C74 C73 C75 111.1(3) . . ?
C68 C73 C75 111.7(2) . . ?
C74 C73 H73 107.1 . . ?
C68 C73 H73 107.1 . . ?
C75 C73 H73 107.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 C77 111.09(18) . . ?
C72 C76 C78 111.2(2) . . ?
C77 C76 C78 110.5(2) . . ?
C72 C76 H76 108.0 . . ?
C77 C76 H76 108.0 . . ?
C78 C76 H76 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 121.94(18) . . ?
C80 C79 N9 119.11(17) . . ?
C84 C79 N9 118.81(17) . . ?
C79 C80 C81 117.5(2) . . ?
C79 C80 C86' 124.0(2) . . ?
C81 C80 C86' 116.9(3) . . ?
C79 C80 C86 115.3(3) . . ?
C81 C80 C86 125.5(2) . . ?
C82 C81 C80 121.5(2) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C81 C82 C83 120.2(2) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C83 C84 120.53(19) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C79 C84 C83 118.36(18) . . ?
C79 C84 C89 124.0(6) . . ?
C83 C84 C89 117.2(5) . . ?
C79 C84 C89' 118.6(5) . . ?
C83 C84 C89' 122.7(5) . . ?
C87 C86 C88 111.4(4) . . ?
C87 C86 C80 115.6(4) . . ?
C88 C86 C80 101.8(5) . . ?
C87 C86 H86 109.3 . . ?
C88 C86 H86 109.3 . . ?
C80 C86 H86 109.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C84 C89 C90 109.4(10) . . ?
C84 C89 C91 118.9(6) . . ?
C90 C89 C91 108.5(10) . . ?
C84 C89 H89 106.4 . . ?
C90 C89 H89 106.4 . . ?
C91 C89 H89 106.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 N9 110.07(16) . . ?
C93 C92 H92 125.0 . . ?
N9 C92 H92 125.0 . . ?
C92 C93 N10 109.96(16) . . ?
C92 C93 H93 125.0 . . ?
N10 C93 H93 125.0 . . ?
C95 C94 C99 121.80(18) . . ?
C95 C94 N10 119.39(16) . . ?
C99 C94 N10 118.7(2) . . ?
C96 C95 C94 117.86(19) . . ?
C96 C95 C100 121.1(2) . . ?
C94 C95 C100 121.00(17) . . ?
C97 C96 C95 120.6(2) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C98 C97 C96 120.6(2) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C97 C98 C99 121.0(2) . . ?
C97 C98 H98 119.5 . . ?
C99 C98 H98 119.5 . . ?
C98 C99 C94 118.0(2) . . ?
C98 C99 C103 120.83(19) . . ?
C94 C99 C103 121.13(18) . . ?
C101 C100 C95 113.40(17) . . ?
C101 C100 C102 109.85(18) . . ?
C95 C100 C102 110.69(18) . . ?
C101 C100 H100 107.6 . . ?
C95 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 . . ?
C99 C103 C105 113.57(19) . . ?
C99 C103 C104 110.0(2) . . ?
C105 C103 C104 111.0(2) . . ?
C99 C103 H103 107.3 . . ?
C105 C103 H103 107.3 . . ?
C104 C103 H103 107.3 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C107 C106 H10M 109.5 . . ?
C107 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C107 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C108 C107 C106 109.6(5) . . ?
C108 C107 H10P 109.8 . . ?
C106 C107 H10P 109.8 . . ?
C108 C107 H10Q 109.8 . . ?
C106 C107 H10Q 109.8 . . ?
H10P C107 H10Q 108.2 . . ?
C107 C108 C109 114.8(4) . . ?
C107 C108 H10R 108.6 . . ?
C109 C108 H10R 108.6 . . ?
C107 C108 H10S 108.6 . . ?
C109 C108 H10S 108.6 . . ?
H10R C108 H10S 107.6 . . ?
C108 C109 C110 111.9(4) . . ?
C108 C109 H10T 109.2 . . ?
C110 C109 H10T 109.2 . . ?
C108 C109 H10U 109.2 . . ?
C110 C109 H10U 109.2 . . ?
H10T C109 H10U 107.9 . . ?
C109 C110 C111 110.7(6) . . ?
C109 C110 H11D 109.5 . . ?
C111 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C111 C110 H11E 109.5 . . ?
H11D C110 H11E 108.1 . . ?
C110 C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C110 C111 H11H 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C113 C112 H11Q 109.5 . . ?
C113 C112 H11R 109.5 . . ?
H11Q C112 H11R 109.5 . . ?
C113 C112 H11S 109.5 . . ?
H11Q C112 H11S 109.5 . . ?
H11R C112 H11S 109.5 . . ?
C114 C113 C112 110.6(10) . . ?
C114 C113 H11I 109.5 . . ?
C112 C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
C112 C113 H11J 109.5 . . ?
H11I C113 H11J 108.1 . . ?
C113 C114 C115 110.0(9) . . ?
C113 C114 H11O 109.7 . . ?
C115 C114 H11O 109.7 . . ?
C113 C114 H11P 109.7 . . ?
C115 C114 H11P 109.7 . . ?
H11O C114 H11P 108.2 . . ?
C116 C115 C114 113.5(8) . . ?
C116 C115 H11M 108.9 . . ?
C114 C115 H11M 108.9 . . ?
C116 C115 H11N 108.9 . . ?
C114 C115 H11N 108.9 . . ?
H11M C115 H11N 107.7 . . ?
C115 C116 C117 107.9(7) . . ?
C115 C116 H11K 110.1 . . ?
C117 C116 H11K 110.1 . . ?
C115 C116 H11L 110.1 . . ?
C117 C116 H11L 110.1 . . ?
H11K C116 H11L 108.4 . . ?
C116 C117 H11T 109.5 . . ?
C116 C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C116 C117 H11V 109.5 . . ?
H11T C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
C49' C47' C48' 109.9(4) . . ?
C49' C47' C42 120.9(4) . . ?
C48' C47' C42 102.3(4) . . ?
C49' C47' H47' 107.7 . . ?
C48' C47' H47' 107.7 . . ?
C42 C47' H47' 107.7 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47' C49' H49D 109.5 . . ?
C47' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C46 C50' C51' 121.2(13) . . ?
C46 C50' C52' 108.6(16) . . ?
C51' C50' C52' 103.0(16) . . ?
C46 C50' H50' 107.8 . . ?
C51' C50' H50' 107.8 . . ?
C52' C50' H50' 107.8 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C50' C52' H52D 109.5 . . ?
C50' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C50' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C88' C86' C87' 109.4(4) . . ?
C88' C86' C80 120.2(4) . . ?
C87' C86' C80 103.1(4) . . ?
C88' C86' H86' 107.8 . . ?
C87' C86' H86' 107.8 . . ?
C80 C86' H86' 107.8 . . ?
C86' C87' H87D 109.5 . . ?
C86' C87' H87E 109.5 . . ?
H87D C87' H87E 109.5 . . ?
C86' C87' H87F 109.5 . . ?
H87D C87' H87F 109.5 . . ?
H87E C87' H87F 109.5 . . ?
C86' C88' H88D 109.5 . . ?
C86' C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
C86' C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
C91' C89' C90' 110.0(9) . . ?
C91' C89' C84 108.1(6) . . ?
C90' C89' C84 111.0(8) . . ?
C91' C89' H89' 109.2 . . ?
C90' C89' H89' 109.2 . . ?
C84 C89' H89' 109.2 . . ?
C89' C90' H90D 109.5 . . ?
C89' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C89' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
C89' C91' H91D 109.5 . . ?
C89' C91' H91E 109.5 . . ?
H91D C91' H91E 109.5 . . ?
C89' C91' H91F 109.5 . . ?
H91D C91' H91F 109.5 . . ?
H91E C91' H91F 109.5 . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.046

