# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_PipTMPBCPipCNTer
_database_code_depnum_ccdc_archive 'CCDC 1830912'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-12 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         'C57 H71 B N4'
_chemical_formula_sum            'C57 H71 B N4'
_chemical_formula_weight         822.98

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'

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

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

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

_cell_length_a                   10.344(8)
_cell_length_b                   15.310(9)
_cell_length_c                   15.375(10)
_cell_angle_alpha                96.097(14)
_cell_angle_beta                 93.50(2)
_cell_angle_gamma                101.648(17)
_cell_volume                     2363(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      26.65


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            125549
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9301
_reflns_number_gt                6141
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.4903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9301
_refine_ls_number_parameters     597
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002

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
N1 N 0.58843(13) 0.28738(9) 0.32220(9) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.50361(15) 0.20327(10) 0.29281(10) 0.0156(4) Uani 1 1 d . . . . .
B1 B 0.76182(18) 0.47831(12) 0.22703(12) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.44416(15) 0.15792(10) 0.36032(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.91536(13) 0.37545(9) 0.29080(9) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.85636(13) 0.52010(9) 0.17362(9) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.35554(15) 0.07633(10) 0.33778(10) 0.0161(4) Uani 1 1 d . . . . .
H3 H 0.318992 0.045227 0.382236 0.019 Uiso 1 1 calc R U . . .
C4 C 0.31949(15) 0.03944(11) 0.25054(11) 0.0164(4) Uani 1 1 d . . . . .
N4 N 0.64153(13) 0.51366(9) 0.24131(9) 0.0166(3) Uani 1 1 d . . . . .
C5 C 0.38117(16) 0.08504(10) 0.18601(11) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.359838 0.060614 0.127650 0.020 Uiso 1 1 calc R U . . .
C6 C 0.47373(16) 0.16586(11) 0.20475(10) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.32209(17) 0.21553(11) 0.04973(11) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.292423 0.230721 0.104065 0.026 Uiso 1 1 calc R U . . .
C8 C 0.44897(16) 0.19820(10) 0.04552(11) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.54132(16) 0.20888(11) 0.12983(10) 0.0168(4) Uani 1 1 d . . . . .
H7 H 0.565396 0.273517 0.149462 0.020 Uiso 1 1 calc R U . . .
C10 C 0.23970(18) 0.21044(12) -0.02583(12) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.155326 0.222077 -0.021602 0.030 Uiso 1 1 calc R U . . .
C11 C 0.28117(18) 0.18832(12) -0.10739(12) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.225609 0.185112 -0.158029 0.032 Uiso 1 1 calc R U . . .
C13 C 0.48945(18) 0.17589(12) -0.03673(11) 0.0256(4) Uani 1 1 d . . . . .
H13 H 0.573577 0.163932 -0.041337 0.031 Uiso 1 1 calc R U . . .
C14 C 0.67133(16) 0.17944(11) 0.11451(11) 0.0183(4) Uani 1 1 d . . . . .
C15 C 0.68926(18) 0.09345(12) 0.12459(13) 0.0298(5) Uani 1 1 d . . . . .
H15 H 0.619700 0.051196 0.140642 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8099(2) 0.06989(13) 0.11096(15) 0.0406(5) Uani 1 1 d . . . . .
H16 H 0.820377 0.012095 0.118114 0.049 Uiso 1 1 calc R U . . .
C17 C 0.91386(19) 0.13129(13) 0.08697(14) 0.0374(5) Uani 1 1 d . . . . .
H17 H 0.994732 0.115415 0.078394 0.045 Uiso 1 1 calc R U . . .
C18 C 0.89713(18) 0.21691(12) 0.07571(12) 0.0284(4) Uani 1 1 d . . . . .
H18 H 0.966756 0.258763 0.059138 0.034 Uiso 1 1 calc R U . . .
C19 C 0.77716(16) 0.24021(11) 0.08906(11) 0.0214(4) Uani 1 1 d . . . . .
H19 H 0.766812 0.297804 0.080863 0.026 Uiso 1 1 calc R U . . .
C12 C 0.40640(19) 0.17108(13) -0.11243(12) 0.0295(4) Uani 1 1 d . . . . .
H12 H 0.435595 0.156094 -0.166964 0.035 Uiso 1 1 calc R U . . .
C21 C 0.39089(16) 0.15375(10) 0.52070(10) 0.0165(4) Uani 1 1 d . . . . .
C20 C 0.47784(16) 0.20166(11) 0.45542(10) 0.0164(4) Uani 1 1 d . . . . .
H20 H 0.458546 0.261875 0.456955 0.020 Uiso 1 1 calc R U . . .
C24 C 0.2293(2) 0.07200(12) 0.64187(12) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.175932 0.045374 0.682427 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3616(2) 0.07034(12) 0.64562(12) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.398001 0.042173 0.688829 0.033 Uiso 1 1 calc R U . . .
C22 C 0.44142(18) 0.11033(11) 0.58548(11) 0.0223(4) Uani 1 1 d . . . . .
H22 H 0.530718 0.108019 0.588617 0.027 Uiso 1 1 calc R U . . .
C27 C 0.62446(16) 0.21532(11) 0.48528(10) 0.0174(4) Uani 1 1 d . . . . .
C28 C 0.69525(17) 0.14874(12) 0.46514(11) 0.0243(4) Uani 1 1 d . . . . .
H28 H 0.654012 0.096400 0.429467 0.029 Uiso 1 1 calc R U . . .
C29 C 0.82633(18) 0.15907(13) 0.49736(12) 0.0301(5) Uani 1 1 d . . . . .
H29 H 0.872171 0.113867 0.483092 0.036 Uiso 1 1 calc R U . . .
C30 C 0.88890(19) 0.23620(13) 0.55049(12) 0.0307(5) Uani 1 1 d . . . . .
H30 H 0.976309 0.242806 0.572992 0.037 Uiso 1 1 calc R U . . .
C31 C 0.82033(17) 0.30368(12) 0.57001(12) 0.0261(4) Uani 1 1 d . . . . .
H31 H 0.862465 0.356340 0.604857 0.031 Uiso 1 1 calc R U . . .
C32 C 0.68940(17) 0.29325(11) 0.53796(11) 0.0214(4) Uani 1 1 d . . . . .
H32 H 0.644276 0.338937 0.551838 0.026 Uiso 1 1 calc R U . . .
C33 C 0.21348(16) -0.04690(11) 0.22735(11) 0.0181(4) Uani 1 1 d . . . . .
C34 C 0.67948(16) 0.33741(11) 0.29438(10) 0.0168(4) Uani 1 1 d . . . . .
C35 C 0.78481(16) 0.39528(11) 0.27261(11) 0.0174(4) Uani 1 1 d . . . . .
C36 C 0.99417(16) 0.44051(12) 0.36111(12) 0.0249(4) Uani 1 1 d . . . . .
H36A H 0.956002 0.431863 0.416446 0.030 Uiso 1 1 calc R U . . .
H36B H 0.991985 0.501050 0.348765 0.030 Uiso 1 1 calc R U . . .
C37 C 1.13686(18) 0.42907(13) 0.36861(13) 0.0311(5) Uani 1 1 d . . . . .
H37A H 1.177832 0.444326 0.315606 0.037 Uiso 1 1 calc R U . . .
H37B H 1.185658 0.469966 0.417643 0.037 Uiso 1 1 calc R U . . .
C38 C 1.14472(19) 0.33365(13) 0.38202(13) 0.0322(5) Uani 1 1 d . . . . .
H38A H 1.118843 0.321886 0.439941 0.039 Uiso 1 1 calc R U . . .
H38B H 1.235334 0.326336 0.378594 0.039 Uiso 1 1 calc R U . . .
C39 C 1.0544(2) 0.26671(14) 0.31280(14) 0.0378(5) Uani 1 1 d . . . . .
H39A H 1.088459 0.272266 0.255794 0.045 Uiso 1 1 calc R U . . .
H39B H 1.053300 0.206099 0.326278 0.045 Uiso 1 1 calc R U . . .
C40 C 0.91420(18) 0.28329(12) 0.30965(13) 0.0274(4) Uani 1 1 d . . . . .
H40A H 0.858444 0.240932 0.264426 0.033 Uiso 1 1 calc R U . . .
H40B H 0.877950 0.274328 0.365519 0.033 Uiso 1 1 calc R U . . .
C41 C 0.98800(17) 0.67193(11) 0.16635(12) 0.0238(4) Uani 1 1 d . . . . .
H41A H 1.006251 0.683133 0.229641 0.029 Uiso 1 1 calc R U . . .
H41B H 0.984696 0.728744 0.144680 0.029 Uiso 1 1 calc R U . . .
C42 C 0.85486(17) 0.60739(11) 0.14351(12) 0.0238(4) Uani 1 1 d . . . . .
H42A H 0.786349 0.632821 0.170647 0.029 Uiso 1 1 calc R U . . .
H42B H 0.833981 0.599378 0.080426 0.029 Uiso 1 1 calc R U . . .
C43 C 1.09862(17) 0.63347(12) 0.12616(12) 0.0261(4) Uani 1 1 d . . . . .
H43A H 1.087556 0.630282 0.062717 0.031 Uiso 1 1 calc R U . . .
H43B H 1.183571 0.672453 0.146446 0.031 Uiso 1 1 calc R U . . .
C44 C 1.09561(17) 0.53995(12) 0.15232(13) 0.0267(4) Uani 1 1 d . . . . .
H44A H 1.158315 0.512809 0.120245 0.032 Uiso 1 1 calc R U . . .
H44B H 1.122756 0.544839 0.214464 0.032 Uiso 1 1 calc R U . . .
C45 C 0.95846(16) 0.47986(11) 0.13355(11) 0.0216(4) Uani 1 1 d . . . . .
H45A H 0.936909 0.467890 0.070548 0.026 Uiso 1 1 calc R U . . .
H45B H 0.959056 0.422916 0.155684 0.026 Uiso 1 1 calc R U . . .
C46 C 0.63069(16) 0.56879(11) 0.32501(11) 0.0203(4) Uani 1 1 d . . . . .
C47 C 0.57829(17) 0.65256(11) 0.30560(12) 0.0226(4) Uani 1 1 d . . . . .
H47A H 0.559424 0.683121 0.360433 0.027 Uiso 1 1 calc R U . . .
H47B H 0.647216 0.693270 0.281163 0.027 Uiso 1 1 calc R U . . .
C48 C 0.45438(17) 0.63220(12) 0.24258(12) 0.0243(4) Uani 1 1 d . . . . .
H48A H 0.429528 0.687822 0.230617 0.029 Uiso 1 1 calc R U . . .
H48B H 0.381826 0.596518 0.268703 0.029 Uiso 1 1 calc R U . . .
C49 C 0.48079(17) 0.58103(11) 0.15760(11) 0.0217(4) Uani 1 1 d . . . . .
H49A H 0.547694 0.619378 0.129235 0.026 Uiso 1 1 calc R U . . .
H49B H 0.400285 0.565875 0.118437 0.026 Uiso 1 1 calc R U . . .
C50 C 0.52791(16) 0.49445(11) 0.17293(11) 0.0177(4) Uani 1 1 d . . . . .
C51 C 0.76937(18) 0.60257(13) 0.37230(12) 0.0288(4) Uani 1 1 d . . . . .
H51A H 0.765589 0.646179 0.421274 0.043 Uiso 1 1 calc R U . . .
H51B H 0.828523 0.629731 0.332360 0.043 Uiso 1 1 calc R U . . .
H51C H 0.800907 0.552979 0.392887 0.043 Uiso 1 1 calc R U . . .
C52 C 0.54566(19) 0.51798(12) 0.38987(12) 0.0280(4) Uani 1 1 d . . . . .
H52A H 0.557993 0.553791 0.446087 0.042 Uiso 1 1 calc R U . . .
H52B H 0.571967 0.462080 0.395675 0.042 Uiso 1 1 calc R U . . .
H52C H 0.453998 0.506360 0.368313 0.042 Uiso 1 1 calc R U . . .
C53 C 0.41039(17) 0.42456(11) 0.19746(12) 0.0231(4) Uani 1 1 d . . . . .
H53A H 0.343938 0.408460 0.148850 0.035 Uiso 1 1 calc R U . . .
H53B H 0.373327 0.449753 0.247557 0.035 Uiso 1 1 calc R U . . .
H53C H 0.440793 0.372002 0.211235 0.035 Uiso 1 1 calc R U . . .
C54 C 0.57049(17) 0.45433(11) 0.08660(11) 0.0211(4) Uani 1 1 d . . . . .
H54A H 0.494963 0.436130 0.044358 0.032 Uiso 1 1 calc R U . . .
H54B H 0.607239 0.403099 0.096529 0.032 Uiso 1 1 calc R U . . .
H54C H 0.635993 0.498570 0.064746 0.032 Uiso 1 1 calc R U . . .
C26 C 0.25616(17) 0.15503(11) 0.51748(11) 0.0219(4) Uani 1 1 d . . . . .
H26 H 0.219617 0.183884 0.474918 0.026 Uiso 1 1 calc R U . . .
C25 C 0.17608(19) 0.11386(12) 0.57691(12) 0.0289(4) Uani 1 1 d . . . . .
H25 H 0.086144 0.114310 0.573178 0.035 Uiso 1 1 calc R U . . .
C1_1 C 0.1563(6) -0.0866(4) 0.3066(4) 0.0276(13) Uani 0.319(2) 1 d . U P A 1
H1A_1 H 0.085143 -0.137057 0.287301 0.041 Uiso 0.319(2) 1 calc R U P A 1
H1B_1 H 0.123379 -0.041910 0.342262 0.041 Uiso 0.319(2) 1 calc R U P A 1
H1C_1 H 0.224157 -0.105908 0.340344 0.041 Uiso 0.319(2) 1 calc R U P A 1
C2_1 C 0.0966(5) -0.0201(4) 0.1724(4) 0.0271(13) Uani 0.319(2) 1 d . U P A 1
H2A_1 H 0.026959 -0.072244 0.156020 0.041 Uiso 0.319(2) 1 calc R U P A 1
H2B_1 H 0.128685 0.003368 0.120519 0.041 Uiso 0.319(2) 1 calc R U P A 1
H2C_1 H 0.062962 0.024744 0.207309 0.041 Uiso 0.319(2) 1 calc R U P A 1
C3_1 C 0.2687(6) -0.1140(4) 0.1708(4) 0.0283(13) Uani 0.319(2) 1 d . U P A 1
H3A_1 H 0.200781 -0.166882 0.153308 0.042 Uiso 0.319(2) 1 calc R U P A 1
H3B_1 H 0.341105 -0.129814 0.203264 0.042 Uiso 0.319(2) 1 calc R U P A 1
H3C_1 H 0.299573 -0.088419 0.119575 0.042 Uiso 0.319(2) 1 calc R U P A 1
C1_2 C 0.2659(3) -0.12615(17) 0.26066(18) 0.0265(7) Uani 0.681(2) 1 d . U P A 2
H1A_2 H 0.200580 -0.180721 0.245232 0.040 Uiso 0.681(2) 1 calc R U P A 2
H1B_2 H 0.283816 -0.115227 0.323315 0.040 Uiso 0.681(2) 1 calc R U P A 2
H1C_2 H 0.345991 -0.131696 0.234117 0.040 Uiso 0.681(2) 1 calc R U P A 2
C2_2 C 0.0892(3) -0.03739(19) 0.27265(18) 0.0276(7) Uani 0.681(2) 1 d . U P A 2
H2A_2 H 0.023148 -0.091842 0.258663 0.041 Uiso 0.681(2) 1 calc R U P A 2
H2B_2 H 0.055678 0.011795 0.252780 0.041 Uiso 0.681(2) 1 calc R U P A 2
H2C_2 H 0.110352 -0.026138 0.335027 0.041 Uiso 0.681(2) 1 calc R U P A 2
C3_2 C 0.1757(3) -0.07002(18) 0.12899(16) 0.0259(7) Uani 0.681(2) 1 d . U P A 2
H3A_2 H 0.106846 -0.123278 0.118558 0.039 Uiso 0.681(2) 1 calc R U P A 2
H3B_2 H 0.251787 -0.080247 0.099914 0.039 Uiso 0.681(2) 1 calc R U P A 2
H3C_2 H 0.144668 -0.021096 0.106549 0.039 Uiso 0.681(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C34 1.218(2) . ?
N1 C1 1.416(2) . ?
C1 C6 1.403(2) . ?
C1 C2 1.413(2) . ?
B1 N3 1.413(2) . ?
B1 N4 1.473(2) . ?
B1 C35 1.567(3) . ?
C2 C3 1.388(2) . ?
C2 C20 1.531(2) . ?
N2 C35 1.460(2) . ?
N2 C40 1.468(2) . ?
N2 C36 1.470(2) . ?
N3 C45 1.462(2) . ?
N3 C42 1.463(2) . ?
C3 C4 1.397(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(2) . ?
C4 C33 1.531(2) . ?
N4 C46 1.485(2) . ?
N4 C50 1.489(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.524(2) . ?
C9 C10 1.384(3) . ?
C9 C8 1.394(3) . ?
C9 H9 0.9300 . ?
C8 C13 1.386(2) . ?
C8 C7 1.536(2) . ?
C7 C14 1.526(2) . ?
C7 H7 0.9800 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C13 C12 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(2) . ?
C14 C19 1.391(2) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C21 C22 1.387(2) . ?
C21 C26 1.396(3) . ?
C21 C20 1.534(2) . ?
C20 C27 1.524(2) . ?
C20 H20 0.9800 . ?
C24 C23 1.372(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9300 . ?
C23 C22 1.386(3) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C27 C28 1.390(2) . ?
C27 C32 1.391(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C3_1 1.499(6) . ?
C33 C1_1 1.518(6) . ?
C33 C2_2 1.524(3) . ?
C33 C3_2 1.524(3) . ?
C33 C1_2 1.547(3) . ?
C33 C2_1 1.579(6) . ?
C34 C35 1.342(2) . ?
C36 C37 1.520(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.514(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.522(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.521(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.521(2) . ?
C41 C43 1.523(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.523(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.520(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C51 1.532(3) . ?
C46 C52 1.539(3) . ?
C46 C47 1.539(2) . ?
C47 C48 1.517(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.519(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.537(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C54 1.530(2) . ?
C50 C53 1.543(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C26 C25 1.386(3) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?

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
C34 N1 C1 136.82(15) . . ?
C6 C1 C2 120.29(15) . . ?
C6 C1 N1 125.19(14) . . ?
C2 C1 N1 114.49(14) . . ?
N3 B1 N4 119.97(15) . . ?
N3 B1 C35 120.52(15) . . ?
N4 B1 C35 119.50(15) . . ?
C3 C2 C1 118.79(15) . . ?
C3 C2 C20 122.54(14) . . ?
C1 C2 C20 118.65(14) . . ?
C35 N2 C40 114.97(13) . . ?
C35 N2 C36 111.36(13) . . ?
C40 N2 C36 110.32(14) . . ?
B1 N3 C45 125.77(14) . . ?
B1 N3 C42 123.25(14) . . ?
C45 N3 C42 110.68(13) . . ?
C2 C3 C4 122.16(15) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.47(15) . . ?
C5 C4 C33 121.50(15) . . ?
C3 C4 C33 121.02(14) . . ?
B1 N4 C46 120.45(13) . . ?
B1 N4 C50 121.02(13) . . ?
C46 N4 C50 118.53(13) . . ?
C4 C5 C6 122.91(15) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.28(15) . . ?
C5 C6 C7 119.20(15) . . ?
C1 C6 C7 122.50(15) . . ?
C10 C9 C8 120.91(17) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C13 C8 C9 117.75(16) . . ?
C13 C8 C7 122.15(16) . . ?
C9 C8 C7 120.02(15) . . ?
C6 C7 C14 111.85(13) . . ?
C6 C7 C8 113.31(14) . . ?
C14 C7 C8 113.16(14) . . ?
C6 C7 H7 105.9 . . ?
C14 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C11 C10 C9 120.84(18) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 118.81(17) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C8 C13 C12 121.11(18) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C19 117.82(16) . . ?
C15 C14 C7 122.70(15) . . ?
C19 C14 C7 119.47(15) . . ?
C16 C15 C14 120.76(17) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.54(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.41(18) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.01(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.45(17) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C11 C12 C13 120.59(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C22 C21 C26 117.67(16) . . ?
C22 C21 C20 122.54(16) . . ?
C26 C21 C20 119.77(15) . . ?
C27 C20 C2 112.96(13) . . ?
C27 C20 C21 111.27(14) . . ?
C2 C20 C21 113.52(13) . . ?
C27 C20 H20 106.1 . . ?
C2 C20 H20 106.1 . . ?
C21 C20 H20 106.1 . . ?
C23 C24 C25 119.22(17) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C23 C22 120.47(17) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C22 C21 121.37(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C28 C27 C32 118.06(16) . . ?
C28 C27 C20 121.32(15) . . ?
C32 C27 C20 120.52(15) . . ?
C29 C28 C27 121.10(17) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.19(17) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.36(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.40(17) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.86(16) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C3_1 C33 C1_1 111.2(3) . . ?
C2_2 C33 C3_2 108.44(18) . . ?
C3_1 C33 C4 109.4(2) . . ?
C1_1 C33 C4 113.9(2) . . ?
C2_2 C33 C4 109.54(16) . . ?
C3_2 C33 C4 113.16(15) . . ?
C2_2 C33 C1_2 108.54(18) . . ?
C3_2 C33 C1_2 107.97(18) . . ?
C4 C33 C1_2 109.09(16) . . ?
C3_1 C33 C2_1 108.9(3) . . ?
C1_1 C33 C2_1 107.2(3) . . ?
C4 C33 C2_1 106.0(2) . . ?
N1 C34 C35 173.94(17) . . ?
C34 C35 N2 117.53(15) . . ?
C34 C35 B1 118.94(15) . . ?
N2 C35 B1 123.51(14) . . ?
N2 C36 C37 110.71(15) . . ?
N2 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 111.42(15) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 110.78(16) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 110.76(16) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N2 C40 C39 109.82(16) . . ?
N2 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
N2 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C43 110.90(15) . . ?
C42 C41 H41A 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C43 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
N3 C42 C41 111.24(14) . . ?
N3 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N3 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C41 109.86(15) . . ?
C44 C43 H43A 109.7 . . ?
C41 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C41 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C43 111.79(15) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
N3 C45 C44 112.44(15) . . ?
N3 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
N3 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
N4 C46 C51 108.84(14) . . ?
N4 C46 C52 114.57(14) . . ?
C51 C46 C52 106.38(15) . . ?
N4 C46 C47 109.74(14) . . ?
C51 C46 C47 106.72(14) . . ?
C52 C46 C47 110.24(14) . . ?
C48 C47 C46 113.97(14) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 109.38(15) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 C50 112.25(14) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
N4 C50 C54 109.54(14) . . ?
N4 C50 C49 110.69(13) . . ?
C54 C50 C49 108.75(14) . . ?
N4 C50 C53 112.04(14) . . ?
C54 C50 C53 106.47(14) . . ?
C49 C50 C53 109.21(14) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C25 C26 C21 120.86(17) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C26 C25 C24 120.38(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C33 C1_1 H1A_1 109.5 . . ?
C33 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C33 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C33 C2_1 H2A_1 109.5 . . ?
C33 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C33 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C33 C3_1 H3A_1 109.5 . . ?
C33 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C33 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C33 C1_2 H1A_2 109.5 . . ?
C33 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C33 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C33 C2_2 H2A_2 109.5 . . ?
C33 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C33 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C33 C3_2 H3A_2 109.5 . . ?
C33 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C33 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 N1 C1 C6 -23.3(3) . . . . ?
C34 N1 C1 C2 158.79(19) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
N1 C1 C2 C3 177.70(14) . . . . ?
C6 C1 C2 C20 -179.11(14) . . . . ?
N1 C1 C2 C20 -1.0(2) . . . . ?
N4 B1 N3 C45 -161.58(14) . . . . ?
C35 B1 N3 C45 19.4(2) . . . . ?
N4 B1 N3 C42 11.6(2) . . . . ?
C35 B1 N3 C42 -167.47(15) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C20 C2 C3 C4 176.18(15) . . . . ?
C2 C3 C4 C5 3.4(2) . . . . ?
C2 C3 C4 C33 -175.17(15) . . . . ?
N3 B1 N4 C46 -102.66(19) . . . . ?
C35 B1 N4 C46 76.40(19) . . . . ?
N3 B1 N4 C50 77.9(2) . . . . ?
C35 B1 N4 C50 -103.04(18) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C33 C4 C5 C6 177.07(15) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C7 177.09(15) . . . . ?
C2 C1 C6 C5 2.2(2) . . . . ?
N1 C1 C6 C5 -175.69(15) . . . . ?
C2 C1 C6 C7 -176.08(14) . . . . ?
N1 C1 C6 C7 6.1(2) . . . . ?
C10 C9 C8 C13 0.1(2) . . . . ?
C10 C9 C8 C7 176.91(15) . . . . ?
C5 C6 C7 C14 -92.06(18) . . . . ?
C1 C6 C7 C14 86.17(19) . . . . ?
C5 C6 C7 C8 37.3(2) . . . . ?
C1 C6 C7 C8 -144.47(15) . . . . ?
C13 C8 C7 C6 -137.03(16) . . . . ?
C9 C8 C7 C6 46.3(2) . . . . ?
C13 C8 C7 C14 -8.3(2) . . . . ?
C9 C8 C7 C14 174.95(14) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
C7 C8 C13 C12 -176.69(16) . . . . ?
C6 C7 C14 C15 35.5(2) . . . . ?
C8 C7 C14 C15 -93.89(19) . . . . ?
C6 C7 C14 C19 -144.71(15) . . . . ?
C8 C7 C14 C19 85.86(19) . . . . ?
C19 C14 C15 C16 1.0(3) . . . . ?
C7 C14 C15 C16 -179.23(18) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C15 C14 C19 C18 -1.2(3) . . . . ?
C7 C14 C19 C18 179.06(16) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C8 C13 C12 C11 -0.1(3) . . . . ?
C3 C2 C20 C27 119.92(17) . . . . ?
C1 C2 C20 C27 -61.38(19) . . . . ?
C3 C2 C20 C21 -8.0(2) . . . . ?
C1 C2 C20 C21 170.74(14) . . . . ?
C22 C21 C20 C27 -14.4(2) . . . . ?
C26 C21 C20 C27 163.90(14) . . . . ?
C22 C21 C20 C2 114.40(17) . . . . ?
C26 C21 C20 C2 -67.34(19) . . . . ?
C25 C24 C23 C22 0.3(3) . . . . ?
C24 C23 C22 C21 0.7(3) . . . . ?
C26 C21 C22 C23 -0.7(2) . . . . ?
C20 C21 C22 C23 177.64(15) . . . . ?
C2 C20 C27 C28 -43.3(2) . . . . ?
C21 C20 C27 C28 85.72(19) . . . . ?
C2 C20 C27 C32 140.36(15) . . . . ?
C21 C20 C27 C32 -90.59(19) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
C20 C27 C28 C29 -175.67(16) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C29 C30 C31 C32 1.2(3) . . . . ?
C30 C31 C32 C27 -0.4(3) . . . . ?
C28 C27 C32 C31 -0.6(3) . . . . ?
C20 C27 C32 C31 175.82(15) . . . . ?
C5 C4 C33 C3_1 55.6(3) . . . . ?
C3 C4 C33 C3_1 -125.9(3) . . . . ?
C5 C4 C33 C1_1 -179.4(3) . . . . ?
C3 C4 C33 C1_1 -0.8(3) . . . . ?
C5 C4 C33 C2_2 -126.87(19) . . . . ?
C3 C4 C33 C2_2 51.7(2) . . . . ?
C5 C4 C33 C3_2 -5.7(2) . . . . ?
C3 C4 C33 C3_2 172.80(17) . . . . ?
C5 C4 C33 C1_2 114.46(19) . . . . ?
C3 C4 C33 C1_2 -67.0(2) . . . . ?
C5 C4 C33 C2_1 -61.7(3) . . . . ?
C3 C4 C33 C2_1 116.9(3) . . . . ?
C40 N2 C35 C34 15.2(2) . . . . ?
C36 N2 C35 C34 -111.23(17) . . . . ?
C40 N2 C35 B1 -163.04(15) . . . . ?
C36 N2 C35 B1 70.6(2) . . . . ?
N3 B1 C35 C34 -155.37(16) . . . . ?
N4 B1 C35 C34 25.6(2) . . . . ?
N3 B1 C35 N2 22.8(2) . . . . ?
N4 B1 C35 N2 -156.24(15) . . . . ?
C35 N2 C36 C37 -170.25(14) . . . . ?
C40 N2 C36 C37 60.84(19) . . . . ?
N2 C36 C37 C38 -55.5(2) . . . . ?
C36 C37 C38 C39 51.5(2) . . . . ?
C37 C38 C39 C40 -52.9(2) . . . . ?
C35 N2 C40 C39 170.91(14) . . . . ?
C36 N2 C40 C39 -62.16(19) . . . . ?
C38 C39 C40 N2 58.2(2) . . . . ?
B1 N3 C42 C41 126.67(17) . . . . ?
C45 N3 C42 C41 -59.26(19) . . . . ?
C43 C41 C42 N3 58.0(2) . . . . ?
C42 C41 C43 C44 -53.4(2) . . . . ?
C41 C43 C44 C45 51.3(2) . . . . ?
B1 N3 C45 C44 -128.81(17) . . . . ?
C42 N3 C45 C44 57.30(19) . . . . ?
C43 C44 C45 N3 -54.0(2) . . . . ?
B1 N4 C46 C51 17.1(2) . . . . ?
C50 N4 C46 C51 -163.43(14) . . . . ?
B1 N4 C46 C52 -101.80(18) . . . . ?
C50 N4 C46 C52 77.65(19) . . . . ?
B1 N4 C46 C47 133.57(15) . . . . ?
C50 N4 C46 C47 -46.98(18) . . . . ?
N4 C46 C47 C48 50.20(19) . . . . ?
C51 C46 C47 C48 167.98(15) . . . . ?
C52 C46 C47 C48 -76.90(19) . . . . ?
C46 C47 C48 C49 -56.27(19) . . . . ?
C47 C48 C49 C50 56.41(19) . . . . ?
B1 N4 C50 C54 -12.2(2) . . . . ?
C46 N4 C50 C54 168.35(13) . . . . ?
B1 N4 C50 C49 -132.12(16) . . . . ?
C46 N4 C50 C49 48.43(18) . . . . ?
B1 N4 C50 C53 105.71(17) . . . . ?
C46 N4 C50 C53 -73.73(18) . . . . ?
C48 C49 C50 N4 -51.78(18) . . . . ?
C48 C49 C50 C54 -172.17(14) . . . . ?
C48 C49 C50 C53 72.02(17) . . . . ?
C22 C21 C26 C25 -0.3(2) . . . . ?
C20 C21 C26 C25 -178.64(16) . . . . ?
C21 C26 C25 C24 1.2(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050

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

data_PhiPr2amidinato2SiNtBuBtBu
_database_code_depnum_ccdc_archive 'CCDC 1830914'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H56 B N5 Si'
_chemical_formula_sum            'C34 H56 B N5 Si'
_chemical_formula_weight         573.73

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      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                   19.1168(9)
_cell_length_b                   17.0388(8)
_cell_length_c                   21.9556(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.534(2)
_cell_angle_gamma                90
_cell_volume                     6890.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.263
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            91458
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14074
_reflns_number_gt                10957
_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       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The displacement parameters of atoms XXX and XXX of the residue YYY
 were restrained to the same value with similarity restraint SIMU. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+3.6361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14074
_refine_ls_number_parameters     797
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.906
_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
N1 N 0.73369(6) 0.50443(7) 0.58301(5) 0.0160(3) Uani 1 1 d . . . . .
B1 B 0.68462(8) 0.42907(9) 0.71265(7) 0.0116(3) Uani 1 1 d . . . . .
Si2 Si 0.72718(2) 0.44572(2) 0.63893(2) 0.01140(9) Uani 1 1 d . . . . .
B2 B 0.15482(8) 0.07376(9) 0.67337(7) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.81930(6) 0.42621(7) 0.68806(5) 0.0129(2) Uani 1 1 d . . . . .
N3 N 0.75442(6) 0.38329(7) 0.75606(5) 0.0113(2) Uani 1 1 d . . . . .
Si3 Si 0.24266(2) 0.06431(2) 0.63998(2) 0.01109(9) Uani 1 1 d . . . . .
N4 N 0.69310(6) 0.34231(7) 0.61488(5) 0.0134(2) Uani 1 1 d . . . . .
N5 N 0.62406(6) 0.36514(7) 0.68422(5) 0.0114(2) Uani 1 1 d . . . . .
N6 N 0.19743(6) 0.11370(7) 0.74006(5) 0.0118(2) Uani 1 1 d . . . . .
N8 N 0.28245(6) 0.00942(7) 0.59947(5) 0.0168(3) Uani 1 1 d . . . . .
N7 N 0.30488(6) 0.07892(7) 0.71871(5) 0.0121(2) Uani 1 1 d . . . . .
N9 N 0.11049(6) 0.14129(7) 0.62919(5) 0.0124(2) Uani 1 1 d . . . . .
C00G C 0.63545(7) 0.32430(8) 0.63563(6) 0.0122(3) Uani 1 1 d . . . . .
N10 N 0.22170(6) 0.16969(7) 0.61222(5) 0.0126(2) Uani 1 1 d . . . . .
C27_3 C 0.10556(8) 0.32594(9) 0.58492(8) 0.0245(3) Uani 1 1 d . . . . .
H27_3 H 0.1115 0.3313 0.6291 0.029 Uiso 1 1 calc R U . A 1
C1_6 C 0.07093(9) -0.04512(9) 0.62292(7) 0.0237(3) Uani 1 1 d . . . . .
H1A_6 H 0.0290 -0.0128 0.6018 0.036 Uiso 1 1 calc R U . . .
H1B_6 H 0.0542 -0.0973 0.6316 0.036 Uiso 1 1 calc R U . . .
H1C_6 H 0.1036 -0.0503 0.5955 0.036 Uiso 1 1 calc R U . . .
C2_6 C 0.11177(8) -0.00587(8) 0.68552(7) 0.0161(3) Uani 1 1 d . . . . .
C3_6 C 0.17024(9) -0.06514(9) 0.71960(8) 0.0227(3) Uani 1 1 d . . . . .
H3A_6 H 0.1468 -0.1140 0.7270 0.034 Uiso 1 1 calc R U . . .
H3B_6 H 0.1979 -0.0431 0.7601 0.034 Uiso 1 1 calc R U . . .
H3C_6 H 0.2032 -0.0760 0.6932 0.034 Uiso 1 1 calc R U . . .
C4_6 C 0.05894(9) 0.00117(10) 0.72735(8) 0.0247(3) Uani 1 1 d . . . . .
H4A_6 H 0.0214 0.0401 0.7091 0.037 Uiso 1 1 calc R U . . .
H4B_6 H 0.0857 0.0178 0.7699 0.037 Uiso 1 1 calc R U . . .
H4C_6 H 0.0361 -0.0498 0.7296 0.037 Uiso 1 1 calc R U . . .
C10_7 C 0.72656(11) 0.32482(12) 0.51399(8) 0.0207(4) Uani 0.802(3) 1 d . U P B
1
H10K_7 H 0.7448 0.2869 0.4883 0.031 Uiso 0.802(3) 1 calc R U P B 1
H10L_7 H 0.7613 0.3681 0.5262 0.031 Uiso 0.802(3) 1 calc R U P B 1
H10M_7 H 0.6797 0.3455 0.4894 0.031 Uiso 0.802(3) 1 calc R U P B 1
C11_7 C 0.71713(14) 0.28434(14) 0.57321(12) 0.0171(4) Uani 0.802(3) 1 d . U P B
1
H11_7 H 0.6786 0.2434 0.5600 0.020 Uiso 0.802(3) 1 calc R U P B 1
C12_7 C 0.78657(14) 0.2446(2) 0.61036(17) 0.0195(5) Uani 0.802(3) 1 d . U P B 1
H12A_7 H 0.8021 0.2064 0.5833 0.029 Uiso 0.802(3) 1 calc R U P B 1
H12B_7 H 0.7778 0.2177 0.6471 0.029 Uiso 0.802(3) 1 calc R U P B 1
H12C_7 H 0.8246 0.2842 0.6247 0.029 Uiso 0.802(3) 1 calc R U P B 1
C100_7 C 0.7264(7) 0.3054(6) 0.5687(6) 0.0183(6) Uani 0.198(3) 1 d . U P B 2
H100_7 H 0.7637 0.3438 0.5629 0.022 Uiso 0.198(3) 1 calc R U P B 2
C101_7 C 0.6823(4) 0.2874(5) 0.5048(3) 0.0196(7) Uani 0.198(3) 1 d . U P B 2
H10A_7 H 0.7142 0.2742 0.4780 0.029 Uiso 0.198(3) 1 calc R U P B 2
H10B_7 H 0.6527 0.3331 0.4872 0.029 Uiso 0.198(3) 1 calc R U P B 2
H10C_7 H 0.6506 0.2427 0.5063 0.029 Uiso 0.198(3) 1 calc R U P B 2
C102_7 C 0.7698(7) 0.2371(10) 0.6059(8) 0.0188(8) Uani 0.198(3) 1 d . U P B 2
H10D_7 H 0.8013 0.2146 0.5818 0.028 Uiso 0.198(3) 1 calc R U P B 2
H10E_7 H 0.7362 0.1967 0.6129 0.028 Uiso 0.198(3) 1 calc R U P B 2
H10F_7 H 0.7995 0.2562 0.6467 0.028 Uiso 0.198(3) 1 calc R U P B 2
C36_1 C 0.12060(8) 0.25481(9) 0.56037(7) 0.0177(3) Uani 1 1 d . . . C 1
C37_1 C 0.11300(9) 0.24806(11) 0.49566(7) 0.0270(4) Uani 1 1 d . . . C 1
H37_1 H 0.1241 0.1999 0.4786 0.032 Uiso 1 1 calc R U . C 1
C38_1 C 0.08917(10) 0.31166(13) 0.45611(9) 0.0389(5) Uani 1 1 d . . . C 1
H38_1 H 0.0837 0.3068 0.4120 0.047 Uiso 1 1 calc R U . C 1
C39_1 C 0.07341(10) 0.38213(12) 0.48081(10) 0.0413(5) Uani 1 1 d . . . C 1
H39_1 H 0.0568 0.4255 0.4535 0.050 Uiso 1 1 calc R U . C 1
C40_1 C 0.08168(9) 0.38962(11) 0.54475(10) 0.0357(4) Uani 1 1 d . . . C 1
H40_1 H 0.0711 0.4382 0.5616 0.043 Uiso 1 1 calc R U . C 1
C42_1 C 0.02951(7) 0.14413(9) 0.61047(7) 0.0176(3) Uani 1 1 d . . . D 1
H42_1 H 0.0142 0.0973 0.6312 0.021 Uiso 1 1 calc R U . D 1
C43_1 C -0.00544(9) 0.13269(10) 0.53979(7) 0.0272(4) Uani 1 1 d . . . D 1
H43A_1 H -0.0022 0.1817 0.5173 0.041 Uiso 1 1 calc R U . D 1
H43B_1 H -0.0565 0.1181 0.5330 0.041 Uiso 1 1 calc R U . D 1
H43C_1 H 0.0201 0.0909 0.5237 0.041 Uiso 1 1 calc R U . D 1
C44_1 C -0.00389(8) 0.21442(10) 0.63583(8) 0.0255(4) Uani 1 1 d . . . D 1
H44A_1 H -0.0014 0.2608 0.6101 0.038 Uiso 1 1 calc R U . D 1
H44B_1 H 0.0231 0.2244 0.6798 0.038 Uiso 1 1 calc R U . D 1
H44C_1 H -0.0547 0.2030 0.6338 0.038 Uiso 1 1 calc R U . D 1
C45_1 C 0.15129(7) 0.18664(8) 0.60239(6) 0.0131(3) Uani 1 1 d . . . C 1
C46_1 C 0.31214(9) 0.27037(10) 0.65753(8) 0.0266(4) Uani 1 1 d . . . E 1
H46A_1 H 0.3428 0.3119 0.6475 0.040 Uiso 1 1 calc R U . E 1
H46B_1 H 0.3426 0.2325 0.6865 0.040 Uiso 1 1 calc R U . E 1
H46C_1 H 0.2769 0.2935 0.6776 0.040 Uiso 1 1 calc R U . E 1
C47_1 C 0.27189(8) 0.22862(9) 0.59687(7) 0.0184(3) Uani 1 1 d . . . E 1
H47_1 H 0.2417 0.2686 0.5681 0.022 Uiso 1 1 calc R U . E 1
C48_1 C 0.32304(9) 0.19243(10) 0.56277(8) 0.0252(4) Uani 1 1 d . . . E 1
H48A_1 H 0.2950 0.1710 0.5222 0.038 Uiso 1 1 calc R U . E 1
H48B_1 H 0.3508 0.1502 0.5887 0.038 Uiso 1 1 calc R U . E 1
H48C_1 H 0.3565 0.2327 0.5554 0.038 Uiso 1 1 calc R U . E 1
C49_1 C 0.31619(10) -0.03103(13) 0.50479(8) 0.0362(5) Uani 1 1 d . . . F 1
H49A_1 H 0.2984 -0.0578 0.4640 0.054 Uiso 1 1 calc R U . F 1
H49B_1 H 0.3589 -0.0587 0.5305 0.054 Uiso 1 1 calc R U . F 1
H49C_1 H 0.3294 0.0231 0.4977 0.054 Uiso 1 1 calc R U . F 1
C50_1 C 0.25606(8) -0.03068(9) 0.53969(7) 0.0200(3) Uani 1 1 d . . . F 1
C51_1 C 0.18843(9) 0.00816(11) 0.49574(7) 0.0262(4) Uani 1 1 d . . . F 1
H51A_1 H 0.2003 0.0619 0.4860 0.039 Uiso 1 1 calc R U . F 1
H51B_1 H 0.1492 0.0094 0.5168 0.039 Uiso 1 1 calc R U . F 1
H51C_1 H 0.1727 -0.0221 0.4565 0.039 Uiso 1 1 calc R U . F 1
C52_1 C 0.23744(11) -0.11618(10) 0.55175(8) 0.0366(4) Uani 1 1 d . . . F 1
H52A_1 H 0.2211 -0.1440 0.5113 0.055 Uiso 1 1 calc R U . F 1
H52B_1 H 0.1987 -0.1168 0.5733 0.055 Uiso 1 1 calc R U . F 1
H52C_1 H 0.2806 -0.1422 0.5783 0.055 Uiso 1 1 calc R U . F 1
C53_1 C 0.16811(9) 0.24998(9) 0.76724(7) 0.0219(3) Uani 1 1 d . . . G 1
H53A_1 H 0.1661 0.2620 0.7231 0.033 Uiso 1 1 calc R U . G 1
H53B_1 H 0.2161 0.2639 0.7944 0.033 Uiso 1 1 calc R U . G 1
H53C_1 H 0.1308 0.2802 0.7800 0.033 Uiso 1 1 calc R U . G 1
C54_1 C 0.15471(8) 0.16238(9) 0.77371(6) 0.0158(3) Uani 1 1 d . . . G 1
H54_1 H 0.1027 0.1536 0.7505 0.019 Uiso 1 1 calc R U . G 1
C55_1 C 0.16048(9) 0.14116(10) 0.84278(7) 0.0241(4) Uani 1 1 d . . . G 1
H55A_1 H 0.1178 0.1612 0.8545 0.036 Uiso 1 1 calc R U . G 1
H55B_1 H 0.2045 0.1647 0.8702 0.036 Uiso 1 1 calc R U . G 1
H55C_1 H 0.1628 0.0840 0.8477 0.036 Uiso 1 1 calc R U . G 1
C56_1 C 0.26939(7) 0.10645(8) 0.75912(6) 0.0117(3) Uani 1 1 d . . . H 1
C57_1 C 0.31161(7) 0.12766(8) 0.82521(6) 0.0140(3) Uani 1 1 d . . . H 1
C58_1 C 0.34635(8) 0.19988(9) 0.83776(7) 0.0190(3) Uani 1 1 d . . . H 1
H58_1 H 0.3442 0.2360 0.8043 0.023 Uiso 1 1 calc R U . H 1
C59_1 C 0.38428(9) 0.21922(10) 0.89927(7) 0.0254(4) Uani 1 1 d . . . H 1
H59_1 H 0.4073 0.2689 0.9080 0.030 Uiso 1 1 calc R U . H 1
C60_1 C 0.38847(9) 0.16598(10) 0.94777(7) 0.0261(4) Uani 1 1 d . . . H 1
H60_1 H 0.4140 0.1794 0.9898 0.031 Uiso 1 1 calc R U . H 1
C61_1 C 0.35569(8) 0.09347(10) 0.93522(7) 0.0221(3) Uani 1 1 d . . . H 1
H61_1 H 0.3594 0.0569 0.9686 0.027 Uiso 1 1 calc R U . H 1
C62_1 C 0.31728(8) 0.07362(9) 0.87400(7) 0.0169(3) Uani 1 1 d . . . H 1
H62_1 H 0.2950 0.0235 0.8654 0.020 Uiso 1 1 calc R U . H 1
C63_1 C 0.37899(9) -0.04048(9) 0.74969(8) 0.0244(3) Uani 1 1 d . . . I 1
H63A_1 H 0.3574 -0.0648 0.7085 0.037 Uiso 1 1 calc R U . I 1
H63B_1 H 0.3500 -0.0539 0.7789 0.037 Uiso 1 1 calc R U . I 1
H63C_1 H 0.4286 -0.0599 0.7666 0.037 Uiso 1 1 calc R U . I 1
C64 C 0.38046(7) 0.04835(9) 0.74205(7) 0.0160(3) Uani 1 1 d . . . I 1
H64 H 0.4025 0.0717 0.7847 0.019 Uiso 1 1 calc R U . I 1
C65 C 0.42702(8) 0.07201(10) 0.69879(7) 0.0217(3) Uani 1 1 d . . . I 1
H65A H 0.4049 0.0522 0.6560 0.033 Uiso 1 1 calc R U . I 1
H65B H 0.4758 0.0497 0.7148 0.033 Uiso 1 1 calc R U . I 1
H65C H 0.4304 0.1294 0.6977 0.033 Uiso 1 1 calc R U . I 1
C66 C 0.58477(7) 0.26121(8) 0.60214(7) 0.0149(3) Uani 1 1 d . . . J 1
C67 C 0.53842(8) 0.27810(9) 0.54276(7) 0.0176(3) Uani 1 1 d . . . J 1
H67 H 0.5382 0.3292 0.5253 0.021 Uiso 1 1 calc R U . J 1
C68 C 0.49274(8) 0.22052(10) 0.50912(7) 0.0231(3) Uani 1 1 d . . . J 1
H01T H 0.4608 0.2325 0.4690 0.028 Uiso 1 1 calc R U . J 1
C69 C 0.49350(9) 0.14595(10) 0.53373(8) 0.0286(4) Uani 1 1 d . . . J 1
H02A H 0.4624 0.1066 0.5104 0.034 Uiso 1 1 calc R U . J 1
C70 C 0.53936(10) 0.12866(10) 0.59202(9) 0.0335(4) Uani 1 1 d . . . J 1
H70 H 0.5396 0.0773 0.6089 0.040 Uiso 1 1 calc R U . J 1
C71 C 0.58536(9) 0.18585(9) 0.62640(8) 0.0254(4) Uani 1 1 d . . . J 1
H01P H 0.6172 0.1733 0.6665 0.030 Uiso 1 1 calc R U . J 1
C72 C 0.55373(7) 0.36305(9) 0.70150(7) 0.0156(3) Uani 1 1 d . . . K 1
H72 H 0.5571 0.4067 0.7326 0.019 Uiso 1 1 calc R U . K 1
C73 C 0.54084(9) 0.28932(10) 0.73649(8) 0.0276(4) Uani 1 1 d . . . K 1
H02B H 0.5281 0.2456 0.7066 0.041 Uiso 1 1 calc R U . K 1
H02C H 0.5010 0.2987 0.7559 0.041 Uiso 1 1 calc R U . K 1
H02D H 0.5851 0.2763 0.7694 0.041 Uiso 1 1 calc R U . K 1
C74 C 0.48761(8) 0.38310(10) 0.64664(7) 0.0234(3) Uani 1 1 d . . . K 1
H01Q H 0.5005 0.4248 0.6209 0.035 Uiso 1 1 calc R U . K 1
H01R H 0.4478 0.4010 0.6635 0.035 Uiso 1 1 calc R U . K 1
H01S H 0.4723 0.3363 0.6205 0.035 Uiso 1 1 calc R U . K 1
C75 C 0.73285(8) 0.55895(9) 0.76505(8) 0.0221(3) Uani 1 1 d . . . L 1
H014 H 0.7429 0.5743 0.7252 0.033 Uiso 1 1 calc R U . L 1
H015 H 0.7747 0.5305 0.7914 0.033 Uiso 1 1 calc R U . L 1
H017 H 0.7238 0.6060 0.7875 0.033 Uiso 1 1 calc R U . L 1
C76 C 0.66524(8) 0.50543(8) 0.75098(7) 0.0152(3) Uani 1 1 d . . . L 1
C77 C 0.64894(8) 0.49343(9) 0.81561(7) 0.0191(3) Uani 1 1 d . . . L 1
H01G H 0.6079 0.4574 0.8106 0.029 Uiso 1 1 calc R U . L 1
H01H H 0.6369 0.5440 0.8314 0.029 Uiso 1 1 calc R U . L 1
H01I H 0.6918 0.4713 0.8457 0.029 Uiso 1 1 calc R U . L 1
C78 C 0.60282(8) 0.55364(9) 0.70819(7) 0.0207(3) Uani 1 1 d . . . L 1
H01D H 0.6135 0.5639 0.6677 0.031 Uiso 1 1 calc R U . L 1
H01E H 0.5980 0.6036 0.7289 0.031 Uiso 1 1 calc R U . L 1
H01F H 0.5574 0.5241 0.7009 0.031 Uiso 1 1 calc R U . L 1
C79 C 0.79047(9) 0.34570(10) 0.87423(7) 0.0215(3) Uani 1 1 d . . . M 1
H01A H 0.8380 0.3211 0.8791 0.032 Uiso 1 1 calc R U . M 1
H01B H 0.7672 0.3229 0.9049 0.032 Uiso 1 1 calc R U . M 1
H01C H 0.7968 0.4023 0.8816 0.032 Uiso 1 1 calc R U . M 1
C80 C 0.74258(8) 0.33118(8) 0.80697(6) 0.0137(3) Uani 1 1 d . . . M 1
H80 H 0.6917 0.3418 0.8088 0.016 Uiso 1 1 calc R U . M 1
C81 C 0.74379(8) 0.24505(9) 0.78912(7) 0.0183(3) Uani 1 1 d . . . M 1
H00A H 0.7138 0.2374 0.7457 0.027 Uiso 1 1 calc R U . M 1
H00B H 0.7246 0.2132 0.8181 0.027 Uiso 1 1 calc R U . M 1
H00C H 0.7938 0.2291 0.7920 0.027 Uiso 1 1 calc R U . M 1
C83 C 0.91779(8) 0.29260(9) 0.77713(7) 0.0185(3) Uani 1 1 d . . . N 1
H83 H 0.8920 0.2583 0.7447 0.022 Uiso 1 1 calc R U . N 1
C84 C 0.98517(8) 0.27057(10) 0.81558(7) 0.0248(3) Uani 1 1 d . . . N 1
H01V H 1.0047 0.2205 0.8103 0.030 Uiso 1 1 calc R U . N 1
C86 C 1.02387(8) 0.32130(11) 0.86149(7) 0.0265(4) Uani 1 1 d . . . N 1
H010 H 1.0703 0.3065 0.8873 0.032 Uiso 1 1 calc R U . N 1
C87 C 0.99502(9) 0.39369(10) 0.86989(7) 0.0263(4) Uani 1 1 d . . . N 1
H01W H 1.0218 0.4287 0.9012 0.032 Uiso 1 1 calc R U . N 1
C88 C 0.92713(8) 0.41517(9) 0.83259(7) 0.0221(3) Uani 1 1 d . . . N 1
H88 H 0.9071 0.4646 0.8389 0.027 Uiso 1 1 calc R U . N 1
C93 C 0.89849(9) 0.43134(10) 0.61466(7) 0.0246(3) Uani 1 1 d . . . O 1
H01M H 0.8589 0.4522 0.5804 0.037 Uiso 1 1 calc R U . O 1
H01N H 0.8982 0.3739 0.6126 0.037 Uiso 1 1 calc R U . O 1
H01O H 0.9450 0.4511 0.6102 0.037 Uiso 1 1 calc R U . O 1
C94 C 0.88967(8) 0.54668(9) 0.68366(8) 0.0233(3) Uani 1 1 d . . . O 1
H01X H 0.9355 0.5666 0.6778 0.035 Uiso 1 1 calc R U . O 1
H01Y H 0.8854 0.5618 0.7256 0.035 Uiso 1 1 calc R U . O 1
H01Z H 0.8490 0.5690 0.6512 0.035 Uiso 1 1 calc R U . O 1
C95 C 0.88816(7) 0.45743(9) 0.67802(7) 0.0175(3) Uani 1 1 d . . . O 1
H95 H 0.9294 0.4360 0.7122 0.021 Uiso 1 1 calc R U . O 1
C96 C 0.81768(7) 0.39143(8) 0.74246(6) 0.0119(3) Uani 1 1 d . . . N 1
C97 C 0.88811(7) 0.36457(8) 0.78594(6) 0.0145(3) Uani 1 1 d . . . N 1
C98 C 0.67944(10) 0.63327(9) 0.55325(8) 0.0280(4) Uani 1 1 d . . . P 1
H021 H 0.7281 0.6561 0.5613 0.042 Uiso 1 1 calc R U . P 1
H022 H 0.6628 0.6366 0.5917 0.042 Uiso 1 1 calc R U . P 1
H023 H 0.6459 0.6623 0.5191 0.042 Uiso 1 1 calc R U . P 1
C99 C 0.70669(9) 0.54430(10) 0.47290(7) 0.0236(3) Uani 1 1 d . . . P 1
H01J H 0.7086 0.4897 0.4594 0.035 Uiso 1 1 calc R U . P 1
H01K H 0.7550 0.5679 0.4808 0.035 Uiso 1 1 calc R U . P 1
H01L H 0.6723 0.5738 0.4396 0.035 Uiso 1 1 calc R U . P 1
C100 C 0.60447(8) 0.51292(10) 0.51989(8) 0.0249(3) Uani 1 1 d . . . P 1
H018 H 0.5718 0.5441 0.4867 0.037 Uiso 1 1 calc R U . P 1
H019 H 0.5877 0.5147 0.5583 0.037 Uiso 1 1 calc R U . P 1
H020 H 0.6047 0.4584 0.5057 0.037 Uiso 1 1 calc R U . P 1
C101 C 0.68175(8) 0.54676(8) 0.53396(6) 0.0154(3) Uani 1 1 d . . . P 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C101 1.4467(17) . ?
N1 Si2 1.6141(12) . ?
B1 N5 1.5905(18) . ?
B1 N3 1.6174(18) . ?
B1 C76 1.645(2) . ?
B1 Si2 2.0169(16) . ?
Si2 N2 1.8325(12) . ?
Si2 N4 1.9035(13) . ?
B2 N9 1.5946(18) . ?
B2 N6 1.6223(18) . ?
B2 C2_6 1.645(2) . ?
B2 Si3 2.0105(16) . ?
N2 C96 1.3411(17) . ?
N2 C95 1.4899(18) . ?
N3 C96 1.3282(18) . ?
N3 C80 1.4915(17) . ?
Si3 N8 1.6145(12) . ?
Si3 N7 1.8340(12) . ?
Si3 N10 1.9040(12) . ?
N4 C00G 1.3360(18) . ?
N4 C100_7 1.475(12) . ?
N4 C11_7 1.500(3) . ?
N5 C00G 1.3395(17) . ?
N5 C72 1.4919(17) . ?
N6 C56_1 1.3321(17) . ?
N6 C54_1 1.4912(17) . ?
N8 C50_1 1.4455(18) . ?
N7 C56_1 1.3379(18) . ?
N7 C64 1.4917(17) . ?
N9 C45_1 1.3406(18) . ?
N9 C42_1 1.4924(17) . ?
C00G C66 1.5011(19) . ?
N10 C45_1 1.3366(18) . ?
N10 C47_1 1.4885(18) . ?
C27_3 C36_1 1.388(2) . ?
C27_3 C40_1 1.396(2) . ?
C27_3 H27_3 0.9500 . ?
C1_6 C2_6 1.540(2) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C4_6 1.541(2) . ?
C2_6 C3_6 1.543(2) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C10_7 C11_7 1.524(3) . ?
C10_7 H10K_7 0.9800 . ?
C10_7 H10L_7 0.9800 . ?
C10_7 H10M_7 0.9800 . ?
C11_7 C12_7 1.519(4) . ?
C11_7 H11_7 1.0000 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
C100_7 C101_7 1.463(14) . ?
C100_7 C102_7 1.53(2) . ?
C100_7 H100_7 1.0000 . ?
C101_7 H10A_7 0.9800 . ?
C101_7 H10B_7 0.9800 . ?
C101_7 H10C_7 0.9800 . ?
C102_7 H10D_7 0.9800 . ?
C102_7 H10E_7 0.9800 . ?
C102_7 H10F_7 0.9800 . ?
C36_1 C37_1 1.394(2) . ?
C36_1 C45_1 1.5015(19) . ?
C37_1 C38_1 1.387(2) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.384(3) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.376(3) . ?
C39_1 H39_1 0.9500 . ?
C40_1 H40_1 0.9500 . ?
C42_1 C43_1 1.529(2) . ?
C42_1 C44_1 1.530(2) . ?
C42_1 H42_1 1.0000 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C46_1 C47_1 1.524(2) . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 C48_1 1.513(2) . ?
C47_1 H47_1 1.0000 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 C50_1 1.543(2) . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C49_1 H49C_1 0.9800 . ?
C50_1 C52_1 1.539(2) . ?
C50_1 C51_1 1.540(2) . ?
C51_1 H51A_1 0.9800 . ?
C51_1 H51B_1 0.9800 . ?
C51_1 H51C_1 0.9800 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 C54_1 1.528(2) . ?
C53_1 H53A_1 0.9800 . ?
C53_1 H53B_1 0.9800 . ?
C53_1 H53C_1 0.9800 . ?
C54_1 C55_1 1.534(2) . ?
C54_1 H54_1 1.0000 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 C57_1 1.5035(18) . ?
C57_1 C58_1 1.390(2) . ?
C57_1 C62_1 1.395(2) . ?
C58_1 C59_1 1.390(2) . ?
C58_1 H58_1 0.9500 . ?
C59_1 C60_1 1.385(2) . ?
C59_1 H59_1 0.9500 . ?
C60_1 C61_1 1.379(2) . ?
C60_1 H60_1 0.9500 . ?
C61_1 C62_1 1.390(2) . ?
C61_1 H61_1 0.9500 . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64 1.524(2) . ?
C63_1 H63A_1 0.9800 . ?
C63_1 H63B_1 0.9800 . ?
C63_1 H63C_1 0.9800 . ?
C64 C65 1.520(2) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C71 1.389(2) . ?
C66 C67 1.396(2) . ?
C67 C68 1.388(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(2) . ?
C68 H01T 0.9500 . ?
C69 C70 1.376(3) . ?
C69 H02A 0.9500 . ?
C70 C71 1.392(2) . ?
C70 H70 0.9500 . ?
C71 H01P 0.9500 . ?
C72 C73 1.527(2) . ?
C72 C74 1.533(2) . ?
C72 H72 1.0000 . ?
C73 H02B 0.9800 . ?
C73 H02C 0.9800 . ?
C73 H02D 0.9800 . ?
C74 H01Q 0.9800 . ?
C74 H01R 0.9800 . ?
C74 H01S 0.9800 . ?
C75 C76 1.544(2) . ?
C75 H014 0.9800 . ?
C75 H015 0.9800 . ?
C75 H017 0.9800 . ?
C76 C78 1.543(2) . ?
C76 C77 1.546(2) . ?
C77 H01G 0.9800 . ?
C77 H01H 0.9800 . ?
C77 H01I 0.9800 . ?
C78 H01D 0.9800 . ?
C78 H01E 0.9800 . ?
C78 H01F 0.9800 . ?
C79 C80 1.5348(19) . ?
C79 H01A 0.9800 . ?
C79 H01B 0.9800 . ?
C79 H01C 0.9800 . ?
C80 C81 1.521(2) . ?
C80 H80 1.0000 . ?
C81 H00A 0.9800 . ?
C81 H00B 0.9800 . ?
C81 H00C 0.9800 . ?
C83 C97 1.386(2) . ?
C83 C84 1.389(2) . ?
C83 H83 0.9500 . ?
C84 C86 1.382(2) . ?
C84 H01V 0.9500 . ?
C86 C87 1.383(2) . ?
C86 H010 0.9500 . ?
C87 C88 1.385(2) . ?
C87 H01W 0.9500 . ?
C88 C97 1.393(2) . ?
C88 H88 0.9500 . ?
C93 C95 1.523(2) . ?
C93 H01M 0.9800 . ?
C93 H01N 0.9800 . ?
C93 H01O 0.9800 . ?
C94 C95 1.525(2) . ?
C94 H01X 0.9800 . ?
C94 H01Y 0.9800 . ?
C94 H01Z 0.9800 . ?
C95 H95 1.0000 . ?
C96 C97 1.4984(18) . ?
C98 C101 1.538(2) . ?
C98 H021 0.9800 . ?
C98 H022 0.9800 . ?
C98 H023 0.9800 . ?
C99 C101 1.539(2) . ?
C99 H01J 0.9800 . ?
C99 H01K 0.9800 . ?
C99 H01L 0.9800 . ?
C100 C101 1.538(2) . ?
C100 H018 0.9800 . ?
C100 H019 0.9800 . ?
C100 H020 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
C101 N1 Si2 134.25(10) . . ?
N5 B1 N3 107.46(10) . . ?
N5 B1 C76 120.17(11) . . ?
N3 B1 C76 110.08(11) . . ?
N5 B1 Si2 100.90(9) . . ?
N3 B1 Si2 95.42(8) . . ?
C76 B1 Si2 119.60(10) . . ?
N1 Si2 N2 107.61(6) . . ?
N1 Si2 N4 116.95(6) . . ?
N2 Si2 N4 101.47(5) . . ?
N1 Si2 B1 145.84(7) . . ?
N2 Si2 B1 91.87(6) . . ?
N4 Si2 B1 84.88(6) . . ?
N9 B2 N6 107.63(11) . . ?
N9 B2 C2_6 119.09(11) . . ?
N6 B2 C2_6 110.59(11) . . ?
N9 B2 Si3 101.28(9) . . ?
N6 B2 Si3 95.52(8) . . ?
C2_6 B2 Si3 119.74(10) . . ?
C96 N2 C95 121.45(11) . . ?
C96 N2 Si2 110.89(9) . . ?
C95 N2 Si2 126.57(9) . . ?
C96 N3 C80 124.10(11) . . ?
C96 N3 B1 118.31(11) . . ?
C80 N3 B1 117.51(11) . . ?
N8 Si3 N7 108.38(6) . . ?
N8 Si3 N10 117.37(6) . . ?
N7 Si3 N10 101.62(5) . . ?
N8 Si3 B2 144.09(7) . . ?
N7 Si3 B2 92.27(6) . . ?
N10 Si3 B2 85.22(6) . . ?
C00G N4 C100_7 133.2(5) . . ?
C00G N4 C11_7 118.17(14) . . ?
C00G N4 Si2 111.74(9) . . ?
C100_7 N4 Si2 114.0(5) . . ?
C11_7 N4 Si2 129.85(12) . . ?
C00G N5 C72 122.68(11) . . ?
C00G N5 B1 114.32(11) . . ?
C72 N5 B1 121.83(11) . . ?
C56_1 N6 C54_1 123.54(11) . . ?
C56_1 N6 B2 118.11(11) . . ?
C54_1 N6 B2 118.12(10) . . ?
C50_1 N8 Si3 132.27(10) . . ?
C56_1 N7 C64 120.74(11) . . ?
C56_1 N7 Si3 110.89(9) . . ?
C64 N7 Si3 126.91(9) . . ?
C45_1 N9 C42_1 122.88(11) . . ?
C45_1 N9 B2 113.96(11) . . ?
C42_1 N9 B2 122.28(11) . . ?
N4 C00G N5 118.49(12) . . ?
N4 C00G C66 118.73(12) . . ?
N5 C00G C66 122.74(12) . . ?
C45_1 N10 C47_1 120.01(12) . . ?
C45_1 N10 Si3 111.83(9) . . ?
C47_1 N10 Si3 127.99(9) . . ?
C36_1 C27_3 C40_1 120.02(17) . . ?
C36_1 C27_3 H27_3 120.0 . . ?
C40_1 C27_3 H27_3 120.0 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_6 C2_6 C4_6 108.02(12) . . ?
C1_6 C2_6 C3_6 106.06(12) . . ?
C4_6 C2_6 C3_6 105.51(12) . . ?
C1_6 C2_6 B2 111.68(12) . . ?
C4_6 C2_6 B2 117.94(12) . . ?
C3_6 C2_6 B2 106.83(11) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C11_7 C10_7 H10K_7 109.5 . . ?
C11_7 C10_7 H10L_7 109.5 . . ?
H10K_7 C10_7 H10L_7 109.5 . . ?
C11_7 C10_7 H10M_7 109.5 . . ?
H10K_7 C10_7 H10M_7 109.5 . . ?
H10L_7 C10_7 H10M_7 109.5 . . ?
N4 C11_7 C12_7 109.4(2) . . ?
N4 C11_7 C10_7 110.36(17) . . ?
C12_7 C11_7 C10_7 111.9(2) . . ?
N4 C11_7 H11_7 108.3 . . ?
C12_7 C11_7 H11_7 108.3 . . ?
C10_7 C11_7 H11_7 108.3 . . ?
C11_7 C12_7 H12A_7 109.5 . . ?
C11_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
C11_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
C101_7 C100_7 N4 120.4(9) . . ?
C101_7 C100_7 C102_7 116.2(11) . . ?
N4 C100_7 C102_7 103.2(10) . . ?
C101_7 C100_7 H100_7 105.2 . . ?
N4 C100_7 H100_7 105.2 . . ?
C102_7 C100_7 H100_7 105.2 . . ?
C100_7 C101_7 H10A_7 109.5 . . ?
C100_7 C101_7 H10B_7 109.5 . . ?
H10A_7 C101_7 H10B_7 109.5 . . ?
C100_7 C101_7 H10C_7 109.5 . . ?
H10A_7 C101_7 H10C_7 109.5 . . ?
H10B_7 C101_7 H10C_7 109.5 . . ?
C100_7 C102_7 H10D_7 109.5 . . ?
C100_7 C102_7 H10E_7 109.5 . . ?
H10D_7 C102_7 H10E_7 109.5 . . ?
C100_7 C102_7 H10F_7 109.5 . . ?
H10D_7 C102_7 H10F_7 109.5 . . ?
H10E_7 C102_7 H10F_7 109.5 . . ?
C27_3 C36_1 C37_1 119.49(14) . . ?
C27_3 C36_1 C45_1 121.64(14) . . ?
C37_1 C36_1 C45_1 118.65(14) . . ?
C38_1 C37_1 C36_1 120.06(18) . . ?
C38_1 C37_1 H37_1 120.0 . . ?
C36_1 C37_1 H37_1 120.0 . . ?
C39_1 C38_1 C37_1 120.14(18) . . ?
C39_1 C38_1 H38_1 119.9 . . ?
C37_1 C38_1 H38_1 119.9 . . ?
C40_1 C39_1 C38_1 120.18(16) . . ?
C40_1 C39_1 H39_1 119.9 . . ?
C38_1 C39_1 H39_1 119.9 . . ?
C39_1 C40_1 C27_3 120.10(18) . . ?
C39_1 C40_1 H40_1 119.9 . . ?
C27_3 C40_1 H40_1 119.9 . . ?
N9 C42_1 C43_1 114.48(12) . . ?
N9 C42_1 C44_1 115.36(12) . . ?
C43_1 C42_1 C44_1 110.96(13) . . ?
N9 C42_1 H42_1 104.9 . . ?
C43_1 C42_1 H42_1 104.9 . . ?
C44_1 C42_1 H42_1 104.9 . . ?
C42_1 C43_1 H43A_1 109.5 . . ?
C42_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C42_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C42_1 C44_1 H44A_1 109.5 . . ?
C42_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C42_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
N10 C45_1 N9 118.93(12) . . ?
N10 C45_1 C36_1 118.50(12) . . ?
N9 C45_1 C36_1 122.55(12) . . ?
C47_1 C46_1 H46A_1 109.5 . . ?
C47_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C47_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
N10 C47_1 C48_1 112.23(13) . . ?
N10 C47_1 C46_1 108.79(12) . . ?
C48_1 C47_1 C46_1 112.38(13) . . ?
N10 C47_1 H47_1 107.7 . . ?
C48_1 C47_1 H47_1 107.7 . . ?
C46_1 C47_1 H47_1 107.7 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C50_1 C49_1 H49A_1 109.5 . . ?
C50_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C50_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
N8 C50_1 C52_1 109.37(13) . . ?
N8 C50_1 C51_1 113.33(13) . . ?
C52_1 C50_1 C51_1 108.69(14) . . ?
N8 C50_1 C49_1 109.12(13) . . ?
C52_1 C50_1 C49_1 108.61(14) . . ?
C51_1 C50_1 C49_1 107.60(13) . . ?
C50_1 C51_1 H51A_1 109.5 . . ?
C50_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C50_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C50_1 C52_1 H52A_1 109.5 . . ?
C50_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C50_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C54_1 C53_1 H53A_1 109.5 . . ?
C54_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C54_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
N6 C54_1 C53_1 111.69(12) . . ?
N6 C54_1 C55_1 117.05(12) . . ?
C53_1 C54_1 C55_1 110.66(13) . . ?
N6 C54_1 H54_1 105.5 . . ?
C53_1 C54_1 H54_1 105.5 . . ?
C55_1 C54_1 H54_1 105.5 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
N6 C56_1 N7 119.25(12) . . ?
N6 C56_1 C57_1 121.55(12) . . ?
N7 C56_1 C57_1 119.20(12) . . ?
C58_1 C57_1 C62_1 119.83(13) . . ?
C58_1 C57_1 C56_1 120.56(13) . . ?
C62_1 C57_1 C56_1 119.59(13) . . ?
C57_1 C58_1 C59_1 119.96(14) . . ?
C57_1 C58_1 H58_1 120.0 . . ?
C59_1 C58_1 H58_1 120.0 . . ?
C60_1 C59_1 C58_1 119.95(15) . . ?
C60_1 C59_1 H59_1 120.0 . . ?
C58_1 C59_1 H59_1 120.0 . . ?
C61_1 C60_1 C59_1 120.23(14) . . ?
C61_1 C60_1 H60_1 119.9 . . ?
C59_1 C60_1 H60_1 119.9 . . ?
C60_1 C61_1 C62_1 120.36(14) . . ?
C60_1 C61_1 H61_1 119.8 . . ?
C62_1 C61_1 H61_1 119.8 . . ?
C61_1 C62_1 C57_1 119.62(14) . . ?
C61_1 C62_1 H62_1 120.2 . . ?
C57_1 C62_1 H62_1 120.2 . . ?
C64 C63_1 H63A_1 109.5 . . ?
C64 C63_1 H63B_1 109.5 . . ?
H63A_1 C63_1 H63B_1 109.5 . . ?
C64 C63_1 H63C_1 109.5 . . ?
H63A_1 C63_1 H63C_1 109.5 . . ?
H63B_1 C63_1 H63C_1 109.5 . . ?
N7 C64 C65 111.60(11) . . ?
N7 C64 C63_1 109.87(12) . . ?
C65 C64 C63_1 111.30(13) . . ?
N7 C64 H64 108.0 . . ?
C65 C64 H64 108.0 . . ?
C63_1 C64 H64 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 C66 C67 119.12(13) . . ?
C71 C66 C00G 122.42(13) . . ?
C67 C66 C00G 118.35(13) . . ?
C68 C67 C66 120.19(14) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 120.26(15) . . ?
C69 C68 H01T 119.9 . . ?
C67 C68 H01T 119.9 . . ?
C70 C69 C68 119.93(15) . . ?
C70 C69 H02A 120.0 . . ?
C68 C69 H02A 120.0 . . ?
C69 C70 C71 120.48(16) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 120.01(15) . . ?
C66 C71 H01P 120.0 . . ?
C70 C71 H01P 120.0 . . ?
N5 C72 C73 115.18(12) . . ?
N5 C72 C74 113.86(12) . . ?
C73 C72 C74 111.63(13) . . ?
N5 C72 H72 105.0 . . ?
C73 C72 H72 105.0 . . ?
C74 C72 H72 105.0 . . ?
C72 C73 H02B 109.5 . . ?
C72 C73 H02C 109.5 . . ?
H02B C73 H02C 109.5 . . ?
C72 C73 H02D 109.5 . . ?
H02B C73 H02D 109.5 . . ?
H02C C73 H02D 109.5 . . ?
C72 C74 H01Q 109.5 . . ?
C72 C74 H01R 109.5 . . ?
H01Q C74 H01R 109.5 . . ?
C72 C74 H01S 109.5 . . ?
H01Q C74 H01S 109.5 . . ?
H01R C74 H01S 109.5 . . ?
C76 C75 H014 109.5 . . ?
C76 C75 H015 109.5 . . ?
H014 C75 H015 109.5 . . ?
C76 C75 H017 109.5 . . ?
H014 C75 H017 109.5 . . ?
H015 C75 H017 109.5 . . ?
C78 C76 C75 106.07(12) . . ?
C78 C76 C77 108.44(12) . . ?
C75 C76 C77 104.96(12) . . ?
C78 C76 B1 110.68(11) . . ?
C75 C76 B1 106.17(11) . . ?
C77 C76 B1 119.57(12) . . ?
C76 C77 H01G 109.5 . . ?
C76 C77 H01H 109.5 . . ?
H01G C77 H01H 109.5 . . ?
C76 C77 H01I 109.5 . . ?
H01G C77 H01I 109.5 . . ?
H01H C77 H01I 109.5 . . ?
C76 C78 H01D 109.5 . . ?
C76 C78 H01E 109.5 . . ?
H01D C78 H01E 109.5 . . ?
C76 C78 H01F 109.5 . . ?
H01D C78 H01F 109.5 . . ?
H01E C78 H01F 109.5 . . ?
C80 C79 H01A 109.5 . . ?
C80 C79 H01B 109.5 . . ?
H01A C79 H01B 109.5 . . ?
C80 C79 H01C 109.5 . . ?
H01A C79 H01C 109.5 . . ?
H01B C79 H01C 109.5 . . ?
N3 C80 C81 111.44(11) . . ?
N3 C80 C79 116.99(12) . . ?
C81 C80 C79 110.93(12) . . ?
N3 C80 H80 105.5 . . ?
C81 C80 H80 105.5 . . ?
C79 C80 H80 105.5 . . ?
C80 C81 H00A 109.5 . . ?
C80 C81 H00B 109.5 . . ?
H00A C81 H00B 109.5 . . ?
C80 C81 H00C 109.5 . . ?
H00A C81 H00C 109.5 . . ?
H00B C81 H00C 109.5 . . ?
C97 C83 C84 120.10(14) . . ?
C97 C83 H83 119.9 . . ?
C84 C83 H83 120.0 . . ?
C86 C84 C83 120.15(15) . . ?
C86 C84 H01V 119.9 . . ?
C83 C84 H01V 119.9 . . ?
C84 C86 C87 120.00(14) . . ?
C84 C86 H010 120.0 . . ?
C87 C86 H010 120.0 . . ?
C86 C87 C88 120.04(15) . . ?
C86 C87 H01W 120.0 . . ?
C88 C87 H01W 120.0 . . ?
C87 C88 C97 120.24(15) . . ?
C87 C88 H88 119.9 . . ?
C97 C88 H88 119.9 . . ?
C95 C93 H01M 109.5 . . ?
C95 C93 H01N 109.5 . . ?
H01M C93 H01N 109.5 . . ?
C95 C93 H01O 109.5 . . ?
H01M C93 H01O 109.5 . . ?
H01N C93 H01O 109.5 . . ?
C95 C94 H01X 109.5 . . ?
C95 C94 H01Y 109.5 . . ?
H01X C94 H01Y 109.5 . . ?
C95 C94 H01Z 109.5 . . ?
H01X C94 H01Z 109.5 . . ?
H01Y C94 H01Z 109.5 . . ?
N2 C95 C93 111.52(12) . . ?
N2 C95 C94 110.01(12) . . ?
C93 C95 C94 111.16(13) . . ?
N2 C95 H95 108.0 . . ?
C93 C95 H95 108.0 . . ?
C94 C95 H95 108.0 . . ?
N3 C96 N2 119.08(12) . . ?
N3 C96 C97 122.81(12) . . ?
N2 C96 C97 118.10(12) . . ?
C83 C97 C88 119.45(13) . . ?
C83 C97 C96 120.85(13) . . ?
C88 C97 C96 119.50(13) . . ?
C101 C98 H021 109.5 . . ?
C101 C98 H022 109.5 . . ?
H021 C98 H022 109.5 . . ?
C101 C98 H023 109.5 . . ?
H021 C98 H023 109.5 . . ?
H022 C98 H023 109.5 . . ?
C101 C99 H01J 109.5 . . ?
C101 C99 H01K 109.5 . . ?
H01J C99 H01K 109.5 . . ?
C101 C99 H01L 109.5 . . ?
H01J C99 H01L 109.5 . . ?
H01K C99 H01L 109.5 . . ?
C101 C100 H018 109.5 . . ?
C101 C100 H019 109.5 . . ?
H018 C100 H019 109.5 . . ?
C101 C100 H020 109.5 . . ?
H018 C100 H020 109.5 . . ?
H019 C100 H020 109.5 . . ?
N1 C101 C98 109.73(12) . . ?
N1 C101 C100 113.17(12) . . ?
C98 C101 C100 108.54(13) . . ?
N1 C101 C99 108.90(12) . . ?
C98 C101 C99 107.73(12) . . ?
C100 C101 C99 108.64(12) . . ?

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
C101 N1 Si2 N2 -172.79(13) . . . . ?
C101 N1 Si2 N4 73.92(15) . . . . ?
C101 N1 Si2 B1 -50.9(2) . . . . ?
N1 Si2 N2 C96 167.17(10) . . . . ?
N4 Si2 N2 C96 -69.49(10) . . . . ?
B1 Si2 N2 C96 15.66(10) . . . . ?
N1 Si2 N2 C95 -0.97(13) . . . . ?
N4 Si2 N2 C95 122.37(12) . . . . ?
B1 Si2 N2 C95 -152.49(12) . . . . ?
N5 B1 N3 C96 122.55(12) . . . . ?
C76 B1 N3 C96 -104.93(14) . . . . ?
Si2 B1 N3 C96 19.32(13) . . . . ?
N5 B1 N3 C80 -54.38(14) . . . . ?
C76 B1 N3 C80 78.14(14) . . . . ?
Si2 B1 N3 C80 -157.61(9) . . . . ?
N3 B1 N5 C00G -77.44(13) . . . . ?
C76 B1 N5 C00G 155.77(12) . . . . ?
Si2 B1 N5 C00G 21.85(12) . . . . ?
N3 B1 N5 C72 114.63(13) . . . . ?
C76 B1 N5 C72 -12.17(18) . . . . ?
Si2 B1 N5 C72 -146.09(10) . . . . ?
N9 B2 N6 C56_1 -122.46(12) . . . . ?
C2_6 B2 N6 C56_1 105.90(14) . . . . ?
Si3 B2 N6 C56_1 -18.75(13) . . . . ?
N9 B2 N6 C54_1 52.21(15) . . . . ?
C2_6 B2 N6 C54_1 -79.42(14) . . . . ?
Si3 B2 N6 C54_1 155.92(10) . . . . ?
N7 Si3 N8 C50_1 168.61(13) . . . . ?
N10 Si3 N8 C50_1 -77.12(15) . . . . ?
B2 Si3 N8 C50_1 46.6(2) . . . . ?
N8 Si3 N7 C56_1 -164.26(10) . . . . ?
N10 Si3 N7 C56_1 71.48(10) . . . . ?
B2 Si3 N7 C56_1 -14.11(10) . . . . ?
N8 Si3 N7 C64 1.86(13) . . . . ?
N10 Si3 N7 C64 -122.40(11) . . . . ?
B2 Si3 N7 C64 152.01(12) . . . . ?
N6 B2 N9 C45_1 78.12(14) . . . . ?
C2_6 B2 N9 C45_1 -155.07(12) . . . . ?
Si3 B2 N9 C45_1 -21.45(13) . . . . ?
N6 B2 N9 C42_1 -112.33(13) . . . . ?
C2_6 B2 N9 C42_1 14.48(19) . . . . ?
Si3 B2 N9 C42_1 148.09(10) . . . . ?
C100_7 N4 C00G N5 172.1(6) . . . . ?
C11_7 N4 C00G N5 163.96(14) . . . . ?
Si2 N4 C00G N5 -21.05(15) . . . . ?
C11_7 N4 C00G C66 -18.2(2) . . . . ?
Si2 N4 C00G C66 156.81(10) . . . . ?
C72 N5 C00G N4 165.55(12) . . . . ?
B1 N5 C00G N4 -2.27(17) . . . . ?
C72 N5 C00G C66 -12.2(2) . . . . ?
B1 N5 C00G C66 179.96(12) . . . . ?
N9 B2 C2_6 C1_6 54.72(17) . . . . ?
N6 B2 C2_6 C1_6 -179.88(11) . . . . ?
Si3 B2 C2_6 C1_6 -70.43(14) . . . . ?
N9 B2 C2_6 C4_6 -71.27(17) . . . . ?
N6 B2 C2_6 C4_6 54.13(16) . . . . ?
Si3 B2 C2_6 C4_6 163.58(10) . . . . ?
N9 B2 C2_6 C3_6 170.27(12) . . . . ?
N6 B2 C2_6 C3_6 -64.33(14) . . . . ?
Si3 B2 C2_6 C3_6 45.12(15) . . . . ?
C00G N4 C11_7 C12_7 -106.8(2) . . . . ?
Si2 N4 C11_7 C12_7 79.3(2) . . . . ?
C00G N4 C11_7 C10_7 129.63(17) . . . . ?
Si2 N4 C11_7 C10_7 -44.3(2) . . . . ?
C00G N4 C100_7 C101_7 52.5(11) . . . . ?
Si2 N4 C100_7 C101_7 -114.1(8) . . . . ?
C00G N4 C100_7 C102_7 -79.1(11) . . . . ?
Si2 N4 C100_7 C102_7 114.3(8) . . . . ?
C40_1 C27_3 C36_1 C37_1 1.2(2) . . . . ?
C40_1 C27_3 C36_1 C45_1 175.69(14) . . . . ?
C27_3 C36_1 C37_1 C38_1 -1.3(2) . . . . ?
C45_1 C36_1 C37_1 C38_1 -175.91(15) . . . . ?
C36_1 C37_1 C38_1 C39_1 0.5(3) . . . . ?
C37_1 C38_1 C39_1 C40_1 0.4(3) . . . . ?
C38_1 C39_1 C40_1 C27_3 -0.4(3) . . . . ?
C36_1 C27_3 C40_1 C39_1 -0.4(3) . . . . ?
C45_1 N9 C42_1 C43_1 53.98(18) . . . . ?
B2 N9 C42_1 C43_1 -114.63(15) . . . . ?
C45_1 N9 C42_1 C44_1 -76.62(17) . . . . ?
B2 N9 C42_1 C44_1 114.77(14) . . . . ?
C47_1 N10 C45_1 N9 -165.07(12) . . . . ?
Si3 N10 C45_1 N9 19.31(15) . . . . ?
C47_1 N10 C45_1 C36_1 16.38(19) . . . . ?
Si3 N10 C45_1 C36_1 -159.24(10) . . . . ?
C42_1 N9 C45_1 N10 -166.44(12) . . . . ?
B2 N9 C45_1 N10 3.04(17) . . . . ?
C42_1 N9 C45_1 C36_1 12.1(2) . . . . ?
B2 N9 C45_1 C36_1 -178.47(12) . . . . ?
C27_3 C36_1 C45_1 N10 -103.94(17) . . . . ?
C37_1 C36_1 C45_1 N10 70.57(18) . . . . ?
C27_3 C36_1 C45_1 N9 77.56(19) . . . . ?
C37_1 C36_1 C45_1 N9 -107.93(17) . . . . ?
C45_1 N10 C47_1 C48_1 -135.88(13) . . . . ?
Si3 N10 C47_1 C48_1 38.96(17) . . . . ?
C45_1 N10 C47_1 C46_1 99.13(15) . . . . ?
Si3 N10 C47_1 C46_1 -86.03(15) . . . . ?
Si3 N8 C50_1 C52_1 -95.39(17) . . . . ?
Si3 N8 C50_1 C51_1 26.0(2) . . . . ?
Si3 N8 C50_1 C49_1 145.92(13) . . . . ?
C56_1 N6 C54_1 C53_1 69.66(16) . . . . ?
B2 N6 C54_1 C53_1 -104.70(13) . . . . ?
C56_1 N6 C54_1 C55_1 -59.35(18) . . . . ?
B2 N6 C54_1 C55_1 126.29(14) . . . . ?
C54_1 N6 C56_1 N7 -163.10(12) . . . . ?
B2 N6 C56_1 N7 11.26(18) . . . . ?
C54_1 N6 C56_1 C57_1 17.6(2) . . . . ?
B2 N6 C56_1 C57_1 -168.07(12) . . . . ?
C64 N7 C56_1 N6 -162.29(12) . . . . ?
Si3 N7 C56_1 N6 4.82(16) . . . . ?
C64 N7 C56_1 C57_1 17.06(19) . . . . ?
Si3 N7 C56_1 C57_1 -175.84(10) . . . . ?
N6 C56_1 C57_1 C58_1 -98.81(17) . . . . ?
N7 C56_1 C57_1 C58_1 81.87(17) . . . . ?
N6 C56_1 C57_1 C62_1 82.66(17) . . . . ?
N7 C56_1 C57_1 C62_1 -96.66(16) . . . . ?
C62_1 C57_1 C58_1 C59_1 -2.5(2) . . . . ?
C56_1 C57_1 C58_1 C59_1 179.02(14) . . . . ?
C57_1 C58_1 C59_1 C60_1 1.1(2) . . . . ?
C58_1 C59_1 C60_1 C61_1 0.6(2) . . . . ?
C59_1 C60_1 C61_1 C62_1 -1.0(2) . . . . ?
C60_1 C61_1 C62_1 C57_1 -0.4(2) . . . . ?
C58_1 C57_1 C62_1 C61_1 2.1(2) . . . . ?
C56_1 C57_1 C62_1 C61_1 -179.36(13) . . . . ?
C56_1 N7 C64 C65 -140.79(13) . . . . ?
Si3 N7 C64 C65 54.32(16) . . . . ?
C56_1 N7 C64 C63_1 95.25(15) . . . . ?
Si3 N7 C64 C63_1 -69.64(15) . . . . ?
N4 C00G C66 C71 102.69(17) . . . . ?
N5 C00G C66 C71 -79.54(19) . . . . ?
N4 C00G C66 C67 -73.53(17) . . . . ?
N5 C00G C66 C67 104.23(16) . . . . ?
C71 C66 C67 C68 1.1(2) . . . . ?
C00G C66 C67 C68 177.49(13) . . . . ?
C66 C67 C68 C69 -0.9(2) . . . . ?
C67 C68 C69 C70 0.4(2) . . . . ?
C68 C69 C70 C71 -0.3(3) . . . . ?
C67 C66 C71 C70 -1.0(2) . . . . ?
C00G C66 C71 C70 -177.16(15) . . . . ?
C69 C70 C71 C66 0.5(3) . . . . ?
C00G N5 C72 C73 76.81(17) . . . . ?
B1 N5 C72 C73 -116.27(14) . . . . ?
C00G N5 C72 C74 -53.99(18) . . . . ?
B1 N5 C72 C74 112.93(14) . . . . ?
N5 B1 C76 C78 -59.15(16) . . . . ?
N3 B1 C76 C78 175.27(11) . . . . ?
Si2 B1 C76 C78 66.41(14) . . . . ?
N5 B1 C76 C75 -173.83(12) . . . . ?
N3 B1 C76 C75 60.59(14) . . . . ?
Si2 B1 C76 C75 -48.26(14) . . . . ?
N5 B1 C76 C77 67.91(17) . . . . ?
N3 B1 C76 C77 -57.67(16) . . . . ?
Si2 B1 C76 C77 -166.52(10) . . . . ?
C96 N3 C80 C81 -71.87(16) . . . . ?
B1 N3 C80 C81 104.86(13) . . . . ?
C96 N3 C80 C79 57.22(18) . . . . ?
B1 N3 C80 C79 -126.04(13) . . . . ?
C97 C83 C84 C86 -2.0(2) . . . . ?
C83 C84 C86 C87 1.0(2) . . . . ?
C84 C86 C87 C88 0.4(3) . . . . ?
C86 C87 C88 C97 -0.9(2) . . . . ?
C96 N2 C95 C93 132.17(14) . . . . ?
Si2 N2 C95 C93 -60.84(16) . . . . ?
C96 N2 C95 C94 -104.01(15) . . . . ?
Si2 N2 C95 C94 62.99(15) . . . . ?
C80 N3 C96 N2 166.06(12) . . . . ?
B1 N3 C96 N2 -10.65(18) . . . . ?
C80 N3 C96 C97 -15.0(2) . . . . ?
B1 N3 C96 C97 168.27(12) . . . . ?
C95 N2 C96 N3 162.39(13) . . . . ?
Si2 N2 C96 N3 -6.46(16) . . . . ?
C95 N2 C96 C97 -16.58(19) . . . . ?
Si2 N2 C96 C97 174.57(10) . . . . ?
C84 C83 C97 C88 1.5(2) . . . . ?
C84 C83 C97 C96 176.24(14) . . . . ?
C87 C88 C97 C83 0.0(2) . . . . ?
C87 C88 C97 C96 -174.86(14) . . . . ?
N3 C96 C97 C83 97.35(17) . . . . ?
N2 C96 C97 C83 -83.71(17) . . . . ?
N3 C96 C97 C88 -87.88(18) . . . . ?
N2 C96 C97 C88 91.05(17) . . . . ?
Si2 N1 C101 C98 101.59(16) . . . . ?
Si2 N1 C101 C100 -19.8(2) . . . . ?
Si2 N1 C101 C99 -140.72(13) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.338
_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_TMPIMesBNTer
_database_code_depnum_ccdc_archive 'CCDC 1830913'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H59 B N4'
_chemical_formula_sum            'C50 H59 B N4'
_chemical_formula_weight         726.82

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'

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

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

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

_cell_length_a                   13.134(5)
_cell_length_b                   16.944(3)
_cell_length_c                   19.889(5)
_cell_angle_alpha                79.28(3)
_cell_angle_beta                 81.864(15)
_cell_angle_gamma                73.209(15)
_cell_volume                     4146(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3506
_cell_measurement_theta_min      2.608
_cell_measurement_theta_max      23.287


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            37771
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             16157
_reflns_number_gt                7818
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16157
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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
N1 N 0.6548(2) 0.97631(15) 0.78495(14) 0.0139(6) Uani 1 1 d . . . . .
C1 C 0.7474(3) 0.98804(18) 0.74938(17) 0.0139(8) Uani 1 1 d . . . . .
B1 B 0.5900(3) 0.9256(2) 0.78877(19) 0.0141(9) Uani 1 1 d . . . . .
N2 N 0.5683(2) 0.83775(16) 0.69743(14) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.7665(3) 1.00380(18) 0.67658(17) 0.0136(7) Uani 1 1 d . . . . .
B2 B 0.7341(3) 0.4221(2) 0.6455(2) 0.0155(9) Uani 1 1 d . . . . .
N3 N 0.7086(2) 0.78157(16) 0.75058(15) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.8632(3) 1.01866(19) 0.64707(18) 0.0167(8) Uani 1 1 d . . . . .
H3 H 0.8742 1.0278 0.5994 0.020 Uiso 1 1 calc R U . . .
C4 C 0.9438(3) 1.02074(19) 0.68371(17) 0.0153(8) Uani 1 1 d . . . . .
N4 N 0.4837(2) 0.93721(15) 0.82719(14) 0.0134(6) Uani 1 1 d . . . . .
N5 N 0.7530(2) 0.47594(15) 0.68176(14) 0.0148(6) Uani 1 1 d . . . . .
C5 C 0.9223(3) 1.00929(19) 0.75480(17) 0.0173(8) Uani 1 1 d . . . . .
H01Z H 0.9734 1.0121 0.7815 0.021 Uiso 1 1 calc R U . . .
N6 N 0.5975(2) 0.32970(16) 0.67592(14) 0.0181(7) Uani 1 1 d . . . . .
C6 C 0.8287(3) 0.99391(19) 0.78743(17) 0.0156(8) Uani 1 1 d . . . . .
C7 C 0.6843(3) 1.00486(18) 0.62921(17) 0.0146(8) Uani 1 1 d . . . . .
H7 H 0.6200 0.9989 0.6590 0.017 Uiso 1 1 calc R U . . .
N7 N 0.7378(2) 0.27815(16) 0.72938(14) 0.0172(7) Uani 1 1 d . . . . .
C8 C 0.7169(3) 0.93241(19) 0.58753(17) 0.0159(8) Uani 1 1 d . . . . .
N8 N 0.7425(2) 0.43126(15) 0.56973(13) 0.0159(7) Uani 1 1 d . . . . .
C9 C 0.8082(3) 0.86708(19) 0.59662(18) 0.0196(8) Uani 1 1 d . . . . .
H9 H 0.8520 0.8656 0.6300 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8355(3) 0.8035(2) 0.55657(18) 0.0262(9) Uani 1 1 d . . . . .
H01X H 0.8970 0.7599 0.5633 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7714(4) 0.8049(2) 0.50701(19) 0.0293(10) Uani 1 1 d . . . . .
H028 H 0.7899 0.7627 0.4800 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6802(3) 0.8688(2) 0.4975(2) 0.0309(10) Uani 1 1 d . . . . .
H037 H 0.6367 0.8699 0.4641 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6236(3) 0.84905(19) 0.74541(17) 0.0162(8) Uani 1 1 d . . . . .
C13 C 0.6531(3) 0.9317(2) 0.53758(18) 0.0241(9) Uani 1 1 d . . . . .
H01L H 0.5907 0.9745 0.5310 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6511(3) 1.08695(19) 0.58034(17) 0.0144(8) Uani 1 1 d . . . . .
C15 C 0.5539(3) 1.1441(2) 0.59342(18) 0.0181(8) Uani 1 1 d . . . . .
H15 H 0.5106 1.1336 0.6334 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5200(3) 1.2172(2) 0.54727(19) 0.0230(9) Uani 1 1 d . . . . .
H16 H 0.4548 1.2551 0.5569 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5824(3) 1.2335(2) 0.48769(18) 0.0214(9) Uani 1 1 d . . . . .
H17 H 0.5596 1.2821 0.4569 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6801(3) 1.1765(2) 0.47380(18) 0.0217(9) Uani 1 1 d . . . . .
H02O H 0.7234 1.1873 0.4339 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7125(3) 1.1040(2) 0.51945(18) 0.0187(8) Uani 1 1 d . . . . .
H19 H 0.7770 1.0657 0.5091 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8097(3) 0.98283(19) 0.86536(16) 0.0154(8) Uani 1 1 d . . . . .
H20 H 0.7323 0.9925 0.8759 0.018 Uiso 1 1 calc R U . . .
C21 C 0.8589(3) 0.89483(19) 0.90164(17) 0.0163(8) Uani 1 1 d . . . . .
C22 C 0.9526(3) 0.8421(2) 0.87592(19) 0.0226(9) Uani 1 1 d . . . . .
H01D H 0.9883 0.8601 0.8347 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9931(3) 0.7635(2) 0.9110(2) 0.0269(9) Uani 1 1 d . . . . .
H017 H 1.0563 0.7291 0.8935 0.032 Uiso 1 1 calc R U . . .
C24 C 0.9411(3) 0.7352(2) 0.9719(2) 0.0275(10) Uani 1 1 d . . . . .
H018 H 0.9687 0.6819 0.9952 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8471(3) 0.7872(2) 0.99802(19) 0.0253(9) Uani 1 1 d . . . . .
H01Y H 0.8114 0.7688 1.0390 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8070(3) 0.8660(2) 0.96294(18) 0.0204(8) Uani 1 1 d . . . . .
H26 H 0.7441 0.9004 0.9807 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8387(3) 1.04891(19) 0.89584(17) 0.0149(8) Uani 1 1 d . . . . .
C28 C 0.7600(3) 1.1212(2) 0.90693(17) 0.0187(8) Uani 1 1 d . . . . .
H01W H 0.6907 1.1272 0.8973 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7828(3) 1.1852(2) 0.93229(18) 0.0246(9) Uani 1 1 d . . . . .
H015 H 0.7293 1.2336 0.9388 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8854(3) 1.1761(2) 0.94771(18) 0.0267(10) Uani 1 1 d . . . . .
H03A H 0.9017 1.2187 0.9638 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0530(3) 1.0310(2) 0.64987(17) 0.0175(8) Uani 1 1 d . . . . .
C32 C 0.9400(3) 1.0404(2) 0.91325(17) 0.0194(8) Uani 1 1 d . . . . .
H32 H 0.9933 0.9917 0.9076 0.023 Uiso 1 1 calc R U . . .
C31 C 0.9636(3) 1.1029(2) 0.93891(18) 0.0264(9) Uani 1 1 d . . . . .
H02Q H 1.0323 1.0958 0.9503 0.032 Uiso 1 1 calc R U . . .
C36 C 1.0577(3) 1.0463(2) 0.57204(18) 0.0256(9) Uani 1 1 d . . . . .
H02R H 1.1257 1.0552 0.5531 0.038 Uiso 1 1 calc R U . . .
H02S H 1.0017 1.0947 0.5574 0.038 Uiso 1 1 calc R U . . .
H02T H 1.0488 0.9987 0.5563 0.038 Uiso 1 1 calc R U . . .
C35 C 1.1392(3) 0.9505(2) 0.6726(2) 0.0348(10) Uani 1 1 d . . . . .
H03P H 1.1233 0.9039 0.6595 0.052 Uiso 1 1 calc R U . . .
H03Q H 1.1402 0.9423 0.7216 0.052 Uiso 1 1 calc R U . . .
H03R H 1.2077 0.9551 0.6509 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0767(3) 1.1050(2) 0.6727(2) 0.0307(10) Uani 1 1 d . . . . .
H03M H 1.1458 1.1099 0.6523 0.046 Uiso 1 1 calc R U . . .
H03N H 1.0758 1.0961 0.7218 0.046 Uiso 1 1 calc R U . . .
H03O H 1.0233 1.1553 0.6583 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6171(3) 0.7628(2) 0.67469(19) 0.0237(9) Uani 1 1 d . . . . .
H01E H 0.5937 0.7407 0.6422 0.028 Uiso 1 1 calc R U . . .
C38 C 0.7045(3) 0.7274(2) 0.70813(19) 0.0240(9) Uani 1 1 d . . . . .
H38 H 0.7531 0.6761 0.7035 0.029 Uiso 1 1 calc R U . . .
C40 C 0.4680(3) 0.8947(2) 0.67506(19) 0.0232(9) Uani 1 1 d . . . . .
H02Z H 0.4772 0.9496 0.6603 0.035 Uiso 1 1 calc R U . . .
H020 H 0.4132 0.8960 0.7126 0.035 Uiso 1 1 calc R U . . .
H022 H 0.4479 0.8757 0.6376 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7917(3) 0.7678(2) 0.79643(19) 0.0239(9) Uani 1 1 d . . . . .
H02F H 0.8221 0.7090 0.8091 0.036 Uiso 1 1 calc R U . . .
H02G H 0.7612 0.7925 0.8369 0.036 Uiso 1 1 calc R U . . .
H02H H 0.8465 0.7930 0.7733 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4237(3) 1.02373(19) 0.83924(17) 0.0172(8) Uani 1 1 d . . . . .
C43 C 0.3045(3) 1.0310(2) 0.85842(19) 0.0220(8) Uani 1 1 d . . . . .
H02A H 0.2700 1.0858 0.8711 0.026 Uiso 1 1 calc R U . . .
H02B H 0.2733 1.0268 0.8183 0.026 Uiso 1 1 calc R U . . .
C44 C 0.2815(3) 0.9656(2) 0.91686(19) 0.0265(9) Uani 1 1 d . . . . .
H02I H 0.2053 0.9709 0.9242 0.032 Uiso 1 1 calc R U . . .
H02J H 0.3050 0.9727 0.9589 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3407(3) 0.8807(2) 0.89800(19) 0.0225(9) Uani 1 1 d . . . . .
H01R H 0.3115 0.8729 0.8584 0.027 Uiso 1 1 calc R U . . .
H01S H 0.3283 0.8383 0.9358 0.027 Uiso 1 1 calc R U . . .
C46 C 0.4606(3) 0.86778(19) 0.88164(17) 0.0178(8) Uani 1 1 d . . . . .
C47 C 0.4315(3) 1.0839(2) 0.77166(18) 0.0221(8) Uani 1 1 d . . . . .
H01T H 0.4055 1.0659 0.7360 0.033 Uiso 1 1 calc R U . . .
H01U H 0.5047 1.0843 0.7589 0.033 Uiso 1 1 calc R U . . .
H01V H 0.3893 1.1391 0.7779 0.033 Uiso 1 1 calc R U . . .
C48 C 0.4670(3) 1.0554(2) 0.89428(18) 0.0232(9) Uani 1 1 d . . . . .
H02C H 0.5433 1.0439 0.8860 0.035 Uiso 1 1 calc R U . . .
H02D H 0.4485 1.0276 0.9390 0.035 Uiso 1 1 calc R U . . .
H02E H 0.4362 1.1145 0.8921 0.035 Uiso 1 1 calc R U . . .
C49 C 0.5148(3) 0.8602(2) 0.94757(18) 0.0269(9) Uani 1 1 d . . . . .
H03D H 0.5868 0.8641 0.9353 0.040 Uiso 1 1 calc R U . . .
H03E H 0.5157 0.8074 0.9756 0.040 Uiso 1 1 calc R U . . .
H03F H 0.4757 0.9044 0.9728 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5040(3) 0.78227(19) 0.85833(18) 0.0210(8) Uani 1 1 d . . . . .
H01A H 0.4831 0.7853 0.8134 0.032 Uiso 1 1 calc R U . . .
H01B H 0.4755 0.7421 0.8901 0.032 Uiso 1 1 calc R U . . .
H01C H 0.5805 0.7657 0.8569 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7426(3) 0.48806(18) 0.74914(16) 0.0135(8) Uani 1 1 d . . . . .
C52 C 0.6445(3) 0.50366(18) 0.79193(17) 0.0144(8) Uani 1 1 d . . . . .
C53 C 0.6445(3) 0.51855(19) 0.85932(17) 0.0163(8) Uani 1 1 d . . . . .
H53 H 0.5802 0.5271 0.8871 0.020 Uiso 1 1 calc R U . . .
C54 C 0.7343(3) 0.52123(19) 0.88651(17) 0.0168(8) Uani 1 1 d . . . . .
C55 C 0.8287(3) 0.5097(2) 0.84271(18) 0.0191(8) Uani 1 1 d . . . . .
H01H H 0.8904 0.5125 0.8590 0.023 Uiso 1 1 calc R U . . .
C56 C 0.8344(3) 0.49431(18) 0.77620(16) 0.0130(7) Uani 1 1 d . . . . .
C57 C 0.9393(3) 0.48335(19) 0.73049(18) 0.0170(8) Uani 1 1 d . . . . .
H57 H 0.9198 0.4924 0.6833 0.020 Uiso 1 1 calc R U . . .
C58 C 1.0158(3) 0.39649(19) 0.74096(17) 0.0163(8) Uani 1 1 d . . . . .
C59 C 1.0195(3) 0.3433(2) 0.80323(19) 0.0228(9) Uani 1 1 d . . . . .
H01P H 0.9740 0.3607 0.8411 0.027 Uiso 1 1 calc R U . . .
C60 C 1.0903(3) 0.2644(2) 0.8095(2) 0.0261(9) Uani 1 1 d . . . . .
H60 H 1.0911 0.2291 0.8514 0.031 Uiso 1 1 calc R U . . .
C61 C 1.1600(3) 0.2374(2) 0.7542(2) 0.0263(9) Uani 1 1 d . . . . .
H030 H 1.2074 0.1844 0.7586 0.032 Uiso 1 1 calc R U . . .
C62 C 1.1577(3) 0.2907(2) 0.6925(2) 0.0280(9) Uani 1 1 d . . . . .
H02Y H 1.2044 0.2738 0.6549 0.034 Uiso 1 1 calc R U . . .
C63 C 1.0858(3) 0.3694(2) 0.68625(19) 0.0217(8) Uani 1 1 d . . . . .
H63 H 1.0850 0.4045 0.6443 0.026 Uiso 1 1 calc R U . . .
C64 C 0.9954(3) 0.54945(19) 0.73271(17) 0.0159(8) Uani 1 1 d . . . . .
C65 C 1.0672(3) 0.5404(2) 0.78139(18) 0.0224(9) Uani 1 1 d . . . . .
H01Q H 1.0830 0.4918 0.8132 0.027 Uiso 1 1 calc R U . . .
C66 C 1.1146(3) 0.6029(2) 0.7825(2) 0.0282(9) Uani 1 1 d . . . . .
H02X H 1.1619 0.5962 0.8151 0.034 Uiso 1 1 calc R U . . .
C67 C 1.0924(3) 0.6754(2) 0.7356(2) 0.0297(10) Uani 1 1 d . . . . .
H03B H 1.1240 0.7176 0.7368 0.036 Uiso 1 1 calc R U . . .
C68 C 1.0236(3) 0.6847(2) 0.6872(2) 0.0251(9) Uani 1 1 d . . . . .
H68 H 1.0086 0.7333 0.6553 0.030 Uiso 1 1 calc R U . . .
C69 C 0.9760(3) 0.6218(2) 0.68548(18) 0.0191(8) Uani 1 1 d . . . . .
H01M H 0.9303 0.6285 0.6519 0.023 Uiso 1 1 calc R U . . .
C70 C 0.5401(3) 0.50547(18) 0.76731(17) 0.0140(8) Uani 1 1 d . . . . .
H70 H 0.5549 0.5006 0.7183 0.017 Uiso 1 1 calc R U . . .
C71 C 0.4912(3) 0.43398(19) 0.80177(17) 0.0167(8) Uani 1 1 d . . . . .
C72 C 0.3912(3) 0.4348(2) 0.7851(2) 0.0240(9) Uani 1 1 d . . . . .
H72 H 0.3551 0.4788 0.7542 0.029 Uiso 1 1 calc R U . . .
C73 C 0.3450(3) 0.3710(2) 0.8141(2) 0.0329(10) Uani 1 1 d . . . . .
H03L H 0.2787 0.3717 0.8022 0.040 Uiso 1 1 calc R U . . .
C74 C 0.3977(3) 0.3063(2) 0.8607(2) 0.0344(11) Uani 1 1 d . . . . .
H03C H 0.3660 0.2642 0.8811 0.041 Uiso 1 1 calc R U . . .
C75 C 0.4960(3) 0.3041(2) 0.8768(2) 0.0301(10) Uani 1 1 d . . . . .
H02P H 0.5316 0.2598 0.9076 0.036 Uiso 1 1 calc R U . . .
C76 C 0.5435(3) 0.3676(2) 0.84757(18) 0.0224(9) Uani 1 1 d . . . . .
H01F H 0.6107 0.3654 0.8589 0.027 Uiso 1 1 calc R U . . .
C77 C 0.4546(3) 0.58880(19) 0.77245(18) 0.0170(8) Uani 1 1 d . . . . .
C78 C 0.4336(3) 0.6486(2) 0.71451(19) 0.0215(8) Uani 1 1 d . . . . .
H01N H 0.4725 0.6382 0.6727 0.026 Uiso 1 1 calc R U . . .
C79 C 0.3563(3) 0.7231(2) 0.7176(2) 0.0248(9) Uani 1 1 d . . . . .
H02N H 0.3434 0.7620 0.6779 0.030 Uiso 1 1 calc R U . . .
C80 C 0.2981(3) 0.7406(2) 0.7786(2) 0.0254(9) Uani 1 1 d . . . . .
H01O H 0.2472 0.7915 0.7806 0.030 Uiso 1 1 calc R U . . .
C81 C 0.3162(3) 0.6816(2) 0.83710(19) 0.0215(8) Uani 1 1 d . . . . .
H81 H 0.2766 0.6923 0.8786 0.026 Uiso 1 1 calc R U . . .
C82 C 0.3936(3) 0.6066(2) 0.83332(18) 0.0192(8) Uani 1 1 d . . . . .
H82 H 0.4050 0.5671 0.8727 0.023 Uiso 1 1 calc R U . . .
C83 C 0.6898(3) 0.34407(19) 0.68464(16) 0.0153(8) Uani 1 1 d . . . . .
C84 C 0.5899(3) 0.2541(2) 0.71329(18) 0.0227(9) Uani 1 1 d . . . . .
H01G H 0.5341 0.2300 0.7152 0.027 Uiso 1 1 calc R U . . .
C85 C 0.6778(3) 0.2222(2) 0.74612(18) 0.0219(9) Uani 1 1 d . . . . .
H85 H 0.6951 0.1713 0.7751 0.026 Uiso 1 1 calc R U . . .
C86 C 0.8409(3) 0.2687(2) 0.75446(18) 0.0230(9) Uani 1 1 d . . . . .
H01I H 0.8846 0.2941 0.7193 0.034 Uiso 1 1 calc R U . . .
H01J H 0.8760 0.2105 0.7660 0.034 Uiso 1 1 calc R U . . .
H01K H 0.8296 0.2953 0.7945 0.034 Uiso 1 1 calc R U . . .
C87 C 0.5183(3) 0.3840(2) 0.63095(19) 0.0232(9) Uani 1 1 d . . . . .
H023 H 0.5458 0.3810 0.5839 0.035 Uiso 1 1 calc R U . . .
H024 H 0.5032 0.4404 0.6393 0.035 Uiso 1 1 calc R U . . .
H026 H 0.4539 0.3663 0.6401 0.035 Uiso 1 1 calc R U . . .
C88 C 0.8152(3) 0.3614(2) 0.53415(18) 0.0183(8) Uani 1 1 d . . . . .
C89 C 0.7880(3) 0.3720(2) 0.46011(18) 0.0276(9) Uani 1 1 d . . . . .
H03G H 0.8396 0.3296 0.4370 0.033 Uiso 1 1 calc R U . . .
H03H H 0.7182 0.3628 0.4609 0.033 Uiso 1 1 calc R U . . .
C90 C 0.7870(3) 0.4570(2) 0.41906(18) 0.0291(10) Uani 1 1 d . . . . .
H038 H 0.8577 0.4656 0.4144 0.035 Uiso 1 1 calc R U . . .
H039 H 0.7659 0.4609 0.3735 0.035 Uiso 1 1 calc R U . . .
C91 C 0.7084(3) 0.5217(2) 0.45694(18) 0.0257(9) Uani 1 1 d . . . . .
H012 H 0.6375 0.5147 0.4577 0.031 Uiso 1 1 calc R U . . .
H014 H 0.7081 0.5766 0.4318 0.031 Uiso 1 1 calc R U . . .
C92 C 0.7320(3) 0.5178(2) 0.53094(18) 0.0192(8) Uani 1 1 d . . . . .
C93 C 0.6345(3) 0.5773(2) 0.56350(19) 0.0250(9) Uani 1 1 d . . . . .
H031 H 0.6229 0.6319 0.5367 0.038 Uiso 1 1 calc R U . . .
H032 H 0.6466 0.5800 0.6094 0.038 Uiso 1 1 calc R U . . .
H033 H 0.5728 0.5573 0.5649 0.038 Uiso 1 1 calc R U . . .
C94 C 0.8293(3) 0.5514(2) 0.53044(19) 0.0239(9) Uani 1 1 d . . . . .
H02U H 0.8872 0.5240 0.5004 0.036 Uiso 1 1 calc R U . . .
H02V H 0.8509 0.5409 0.5761 0.036 Uiso 1 1 calc R U . . .
H02W H 0.8106 0.6104 0.5145 0.036 Uiso 1 1 calc R U . . .
C95 C 0.8011(3) 0.2760(2) 0.56756(18) 0.0228(9) Uani 1 1 d . . . . .
H02K H 0.8379 0.2353 0.5384 0.034 Uiso 1 1 calc R U . . .
H02L H 0.7265 0.2785 0.5740 0.034 Uiso 1 1 calc R U . . .
H02M H 0.8302 0.2605 0.6113 0.034 Uiso 1 1 calc R U . . .
C96 C 0.9337(3) 0.3552(2) 0.5364(2) 0.0281(9) Uani 1 1 d . . . . .
H03I H 0.9766 0.3022 0.5251 0.042 Uiso 1 1 calc R U . . .
H03J H 0.9455 0.3606 0.5816 0.042 Uiso 1 1 calc R U . . .
H03K H 0.9529 0.3991 0.5037 0.042 Uiso 1 1 calc R U . . .
C97 C 0.7346(3) 0.5322(2) 0.96135(18) 0.0204(8) Uani 1 1 d . . . . .
C98 C 0.6229(3) 0.5494(2) 0.99857(19) 0.0305(10) Uani 1 1 d . . . . .
H034 H 0.5781 0.5994 0.9753 0.046 Uiso 1 1 calc R U . . .
H035 H 0.6263 0.5563 1.0450 0.046 Uiso 1 1 calc R U . . .
H036 H 0.5939 0.5034 0.9989 0.046 Uiso 1 1 calc R U . . .
C99 C 0.8052(4) 0.4534(3) 0.9989(2) 0.0440(13) Uani 1 1 d . . . . .
H03V H 0.7797 0.4066 0.9962 0.066 Uiso 1 1 calc R U . . .
H03W H 0.8033 0.4592 1.0462 0.066 Uiso 1 1 calc R U . . .
H03X H 0.8773 0.4448 0.9779 0.066 Uiso 1 1 calc R U . . .
C100 C 0.7769(4) 0.6068(3) 0.9635(2) 0.0429(12) Uani 1 1 d . . . . .
H03S H 0.8486 0.5974 0.9419 0.064 Uiso 1 1 calc R U . . .
H03T H 0.7764 0.6136 1.0104 0.064 Uiso 1 1 calc R U . . .
H03U H 0.7323 0.6564 0.9395 0.064 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
N1 B1 1.360(5) . ?
N1 C1 1.365(4) . ?
C1 C2 1.422(5) . ?
C1 C6 1.428(4) . ?
B1 N4 1.473(5) . ?
B1 C37 1.612(5) . ?
N2 C37 1.349(4) . ?
N2 C39 1.375(4) . ?
N2 C40 1.461(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.524(4) . ?
B2 N5 1.356(4) . ?
B2 N8 1.478(5) . ?
B2 C83 1.621(5) . ?
N3 C37 1.348(4) . ?
N3 C38 1.374(4) . ?
N3 C41 1.461(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 C33 1.539(5) . ?
N4 C42 1.496(4) . ?
N4 C46 1.513(4) . ?
N5 C51 1.375(4) . ?
C5 C6 1.378(5) . ?
C5 H01Z 0.9300 . ?
N6 C83 1.344(4) . ?
N6 C84 1.379(4) . ?
N6 C87 1.460(4) . ?
C6 C20 1.520(5) . ?
C7 C14 1.529(4) . ?
C7 C8 1.534(4) . ?
C7 H7 0.9800 . ?
N7 C83 1.349(4) . ?
N7 C85 1.368(4) . ?
N7 C86 1.464(4) . ?
C8 C9 1.384(5) . ?
C8 C13 1.392(4) . ?
N8 C92 1.503(4) . ?
N8 C88 1.511(4) . ?
C9 C10 1.393(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H01X 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H028 0.9300 . ?
C12 C13 1.383(5) . ?
C12 H037 0.9300 . ?
C13 H01L 0.9300 . ?
C14 C15 1.387(5) . ?
C14 C19 1.388(5) . ?
C15 C16 1.396(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H02O 0.9300 . ?
C19 H19 0.9300 . ?
C20 C27 1.527(4) . ?
C20 C21 1.529(4) . ?
C20 H20 0.9800 . ?
C21 C26 1.387(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.376(5) . ?
C22 H01D 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H017 0.9300 . ?
C24 C25 1.389(6) . ?
C24 H018 0.9300 . ?
C25 C26 1.378(5) . ?
C25 H01Y 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.382(5) . ?
C27 C28 1.386(5) . ?
C28 C29 1.397(5) . ?
C28 H01W 0.9300 . ?
C29 C30 1.383(5) . ?
C29 H015 0.9300 . ?
C30 C31 1.384(5) . ?
C30 H03A 0.9300 . ?
C33 C36 1.517(5) . ?
C33 C34 1.533(5) . ?
C33 C35 1.539(5) . ?
C32 C31 1.384(5) . ?
C32 H32 0.9300 . ?
C31 H02Q 0.9300 . ?
C36 H02R 0.9600 . ?
C36 H02S 0.9600 . ?
C36 H02T 0.9600 . ?
C35 H03P 0.9600 . ?
C35 H03Q 0.9600 . ?
C35 H03R 0.9600 . ?
C34 H03M 0.9600 . ?
C34 H03N 0.9600 . ?
C34 H03O 0.9600 . ?
C39 C38 1.338(5) . ?
C39 H01E 0.9300 . ?
C38 H38 0.9300 . ?
C40 H02Z 0.9600 . ?
C40 H020 0.9600 . ?
C40 H022 0.9600 . ?
C41 H02F 0.9600 . ?
C41 H02G 0.9600 . ?
C41 H02H 0.9600 . ?
C42 C43 1.532(5) . ?
C42 C47 1.539(5) . ?
C42 C48 1.543(4) . ?
C43 C44 1.512(5) . ?
C43 H02A 0.9700 . ?
C43 H02B 0.9700 . ?
C44 C45 1.513(5) . ?
C44 H02I 0.9700 . ?
C44 H02J 0.9700 . ?
C45 C46 1.521(5) . ?
C45 H01R 0.9700 . ?
C45 H01S 0.9700 . ?
C46 C50 1.529(4) . ?
C46 C49 1.547(4) . ?
C47 H01T 0.9600 . ?
C47 H01U 0.9600 . ?
C47 H01V 0.9600 . ?
C48 H02C 0.9600 . ?
C48 H02D 0.9600 . ?
C48 H02E 0.9600 . ?
C49 H03D 0.9600 . ?
C49 H03E 0.9600 . ?
C49 H03F 0.9600 . ?
C50 H01A 0.9600 . ?
C50 H01B 0.9600 . ?
C50 H01C 0.9600 . ?
C51 C52 1.425(5) . ?
C51 C56 1.426(4) . ?
C52 C53 1.409(4) . ?
C52 C70 1.509(4) . ?
C53 C54 1.381(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.397(5) . ?
C54 C97 1.535(5) . ?
C55 C56 1.383(4) . ?
C55 H01H 0.9300 . ?
C56 C57 1.523(5) . ?
C57 C64 1.518(5) . ?
C57 C58 1.520(4) . ?
C57 H57 0.9800 . ?
C58 C63 1.378(5) . ?
C58 C59 1.388(5) . ?
C59 C60 1.386(5) . ?
C59 H01P 0.9300 . ?
C60 C61 1.384(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.381(5) . ?
C61 H030 0.9300 . ?
C62 C63 1.389(5) . ?
C62 H02Y 0.9300 . ?
C63 H63 0.9300 . ?
C64 C69 1.382(5) . ?
C64 C65 1.404(5) . ?
C65 C66 1.380(5) . ?
C65 H01Q 0.9300 . ?
C66 C67 1.381(5) . ?
C66 H02X 0.9300 . ?
C67 C68 1.370(5) . ?
C67 H03B 0.9300 . ?
C68 C69 1.390(5) . ?
C68 H68 0.9300 . ?
C69 H01M 0.9300 . ?
C70 C71 1.538(5) . ?
C70 C77 1.540(4) . ?
C70 H70 0.9800 . ?
C71 C76 1.384(4) . ?
C71 C72 1.395(5) . ?
C72 C73 1.385(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.380(5) . ?
C73 H03L 0.9300 . ?
C74 C75 1.362(6) . ?
C74 H03C 0.9300 . ?
C75 C76 1.391(5) . ?
C75 H02P 0.9300 . ?
C76 H01F 0.9300 . ?
C77 C82 1.385(5) . ?
C77 C78 1.387(5) . ?
C78 C79 1.379(5) . ?
C78 H01N 0.9300 . ?
C79 C80 1.373(5) . ?
C79 H02N 0.9300 . ?
C80 C81 1.385(5) . ?
C80 H01O 0.9300 . ?
C81 C82 1.387(5) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C84 C85 1.331(5) . ?
C84 H01G 0.9300 . ?
C85 H85 0.9300 . ?
C86 H01I 0.9600 . ?
C86 H01J 0.9600 . ?
C86 H01K 0.9600 . ?
C87 H023 0.9600 . ?
C87 H024 0.9600 . ?
C87 H026 0.9600 . ?
C88 C95 1.526(5) . ?
C88 C89 1.531(5) . ?
C88 C96 1.535(5) . ?
C89 C90 1.515(5) . ?
C89 H03G 0.9700 . ?
C89 H03H 0.9700 . ?
C90 C91 1.506(5) . ?
C90 H038 0.9700 . ?
C90 H039 0.9700 . ?
C91 C92 1.533(5) . ?
C91 H012 0.9700 . ?
C91 H014 0.9700 . ?
C92 C93 1.529(5) . ?
C92 C94 1.540(5) . ?
C93 H031 0.9600 . ?
C93 H032 0.9600 . ?
C93 H033 0.9600 . ?
C94 H02U 0.9600 . ?
C94 H02V 0.9600 . ?
C94 H02W 0.9600 . ?
C95 H02K 0.9600 . ?
C95 H02L 0.9600 . ?
C95 H02M 0.9600 . ?
C96 H03I 0.9600 . ?
C96 H03J 0.9600 . ?
C96 H03K 0.9600 . ?
C97 C99 1.519(5) . ?
C97 C98 1.520(5) . ?
C97 C100 1.531(5) . ?
C98 H034 0.9600 . ?
C98 H035 0.9600 . ?
C98 H036 0.9600 . ?
C99 H03V 0.9600 . ?
C99 H03W 0.9600 . ?
C99 H03X 0.9600 . ?
C100 H03S 0.9600 . ?
C100 H03T 0.9600 . ?
C100 H03U 0.9600 . ?

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
B1 N1 C1 138.8(3) . . ?
N1 C1 C2 125.5(3) . . ?
N1 C1 C6 118.0(3) . . ?
C2 C1 C6 116.1(3) . . ?
N1 B1 N4 125.0(3) . . ?
N1 B1 C37 120.5(3) . . ?
N4 B1 C37 114.4(3) . . ?
C37 N2 C39 110.2(3) . . ?
C37 N2 C40 125.2(3) . . ?
C39 N2 C40 124.5(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C7 118.4(3) . . ?
C1 C2 C7 122.2(3) . . ?
N5 B2 N8 125.2(3) . . ?
N5 B2 C83 120.5(3) . . ?
N8 B2 C83 114.1(3) . . ?
C37 N3 C38 110.6(3) . . ?
C37 N3 C41 124.1(3) . . ?
C38 N3 C41 125.2(3) . . ?
C4 C3 C2 124.6(3) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 115.6(3) . . ?
C3 C4 C33 123.4(3) . . ?
C5 C4 C33 121.0(3) . . ?
B1 N4 C42 117.6(3) . . ?
B1 N4 C46 119.7(3) . . ?
C42 N4 C46 115.5(3) . . ?
B2 N5 C51 138.0(3) . . ?
C6 C5 C4 123.0(3) . . ?
C6 C5 H01Z 118.5 . . ?
C4 C5 H01Z 118.5 . . ?
C83 N6 C84 110.3(3) . . ?
C83 N6 C87 125.2(3) . . ?
C84 N6 C87 124.4(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C20 120.3(3) . . ?
C1 C6 C20 118.4(3) . . ?
C2 C7 C14 113.7(3) . . ?
C2 C7 C8 114.4(3) . . ?
C14 C7 C8 109.0(3) . . ?
C2 C7 H7 106.4 . . ?
C14 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C83 N7 C85 110.4(3) . . ?
C83 N7 C86 123.7(3) . . ?
C85 N7 C86 125.9(3) . . ?
C9 C8 C13 117.6(3) . . ?
C9 C8 C7 123.1(3) . . ?
C13 C8 C7 119.2(3) . . ?
B2 N8 C92 116.7(3) . . ?
B2 N8 C88 119.2(2) . . ?
C92 N8 C88 115.7(3) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H01X 120.0 . . ?
C9 C10 H01X 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H028 120.1 . . ?
C10 C11 H028 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H037 120.0 . . ?
C13 C12 H037 120.0 . . ?
N3 C37 N2 105.1(3) . . ?
N3 C37 B1 128.5(3) . . ?
N2 C37 B1 126.3(3) . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H01L 119.3 . . ?
C8 C13 H01L 119.3 . . ?
C15 C14 C19 117.9(3) . . ?
C15 C14 C7 120.3(3) . . ?
C19 C14 C7 121.7(3) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H02O 120.1 . . ?
C17 C18 H02O 120.1 . . ?
C18 C19 C14 121.7(3) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C6 C20 C27 112.7(3) . . ?
C6 C20 C21 114.7(3) . . ?
C27 C20 C21 111.7(3) . . ?
C6 C20 H20 105.6 . . ?
C27 C20 H20 105.6 . . ?
C21 C20 H20 105.6 . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 C20 118.4(3) . . ?
C22 C21 C20 123.2(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H01D 119.8 . . ?
C21 C22 H01D 119.8 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H017 119.6 . . ?
C24 C23 H017 119.6 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H018 120.4 . . ?
C25 C24 H018 120.4 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H01Y 120.1 . . ?
C24 C25 H01Y 120.1 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C27 C28 117.9(3) . . ?
C32 C27 C20 123.3(3) . . ?
C28 C27 C20 118.8(3) . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H01W 119.3 . . ?
C29 C28 H01W 119.3 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H015 120.2 . . ?
C28 C29 H015 120.2 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H03A 120.3 . . ?
C31 C30 H03A 120.3 . . ?
C36 C33 C34 107.9(3) . . ?
C36 C33 C35 108.8(3) . . ?
C34 C33 C35 109.4(3) . . ?
C36 C33 C4 112.2(3) . . ?
C34 C33 C4 110.2(3) . . ?
C35 C33 C4 108.3(3) . . ?
C27 C32 C31 121.4(3) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H02Q 119.9 . . ?
C30 C31 H02Q 119.9 . . ?
C33 C36 H02R 109.5 . . ?
C33 C36 H02S 109.5 . . ?
H02R C36 H02S 109.5 . . ?
C33 C36 H02T 109.5 . . ?
H02R C36 H02T 109.5 . . ?
H02S C36 H02T 109.5 . . ?
C33 C35 H03P 109.5 . . ?
C33 C35 H03Q 109.5 . . ?
H03P C35 H03Q 109.5 . . ?
C33 C35 H03R 109.5 . . ?
H03P C35 H03R 109.5 . . ?
H03Q C35 H03R 109.5 . . ?
C33 C34 H03M 109.5 . . ?
C33 C34 H03N 109.5 . . ?
H03M C34 H03N 109.5 . . ?
C33 C34 H03O 109.5 . . ?
H03M C34 H03O 109.5 . . ?
H03N C34 H03O 109.5 . . ?
C38 C39 N2 107.2(3) . . ?
C38 C39 H01E 126.4 . . ?
N2 C39 H01E 126.4 . . ?
C39 C38 N3 106.8(3) . . ?
C39 C38 H38 126.6 . . ?
N3 C38 H38 126.6 . . ?
N2 C40 H02Z 109.5 . . ?
N2 C40 H020 109.5 . . ?
H02Z C40 H020 109.5 . . ?
N2 C40 H022 109.5 . . ?
H02Z C40 H022 109.5 . . ?
H020 C40 H022 109.5 . . ?
N3 C41 H02F 109.5 . . ?
N3 C41 H02G 109.5 . . ?
H02F C41 H02G 109.5 . . ?
N3 C41 H02H 109.5 . . ?
H02F C41 H02H 109.5 . . ?
H02G C41 H02H 109.5 . . ?
N4 C42 C43 111.2(3) . . ?
N4 C42 C47 108.6(3) . . ?
C43 C42 C47 106.3(3) . . ?
N4 C42 C48 114.0(3) . . ?
C43 C42 C48 109.2(3) . . ?
C47 C42 C48 107.1(3) . . ?
C44 C43 C42 114.1(3) . . ?
C44 C43 H02A 108.7 . . ?
C42 C43 H02A 108.7 . . ?
C44 C43 H02B 108.7 . . ?
C42 C43 H02B 108.7 . . ?
H02A C43 H02B 107.6 . . ?
C43 C44 C45 108.1(3) . . ?
C43 C44 H02I 110.1 . . ?
C45 C44 H02I 110.1 . . ?
C43 C44 H02J 110.1 . . ?
C45 C44 H02J 110.1 . . ?
H02I C44 H02J 108.4 . . ?
C44 C45 C46 114.1(3) . . ?
C44 C45 H01R 108.7 . . ?
C46 C45 H01R 108.7 . . ?
C44 C45 H01S 108.7 . . ?
C46 C45 H01S 108.7 . . ?
H01R C45 H01S 107.6 . . ?
N4 C46 C45 110.5(3) . . ?
N4 C46 C50 112.4(3) . . ?
C45 C46 C50 106.1(3) . . ?
N4 C46 C49 111.7(3) . . ?
C45 C46 C49 110.7(3) . . ?
C50 C46 C49 105.2(3) . . ?
C42 C47 H01T 109.5 . . ?
C42 C47 H01U 109.5 . . ?
H01T C47 H01U 109.5 . . ?
C42 C47 H01V 109.5 . . ?
H01T C47 H01V 109.5 . . ?
H01U C47 H01V 109.5 . . ?
C42 C48 H02C 109.5 . . ?
C42 C48 H02D 109.5 . . ?
H02C C48 H02D 109.5 . . ?
C42 C48 H02E 109.5 . . ?
H02C C48 H02E 109.5 . . ?
H02D C48 H02E 109.5 . . ?
C46 C49 H03D 109.5 . . ?
C46 C49 H03E 109.5 . . ?
H03D C49 H03E 109.5 . . ?
C46 C49 H03F 109.5 . . ?
H03D C49 H03F 109.5 . . ?
H03E C49 H03F 109.5 . . ?
C46 C50 H01A 109.5 . . ?
C46 C50 H01B 109.5 . . ?
H01A C50 H01B 109.5 . . ?
C46 C50 H01C 109.5 . . ?
H01A C50 H01C 109.5 . . ?
H01B C50 H01C 109.5 . . ?
N5 C51 C52 124.9(3) . . ?
N5 C51 C56 117.7(3) . . ?
C52 C51 C56 117.1(3) . . ?
C53 C52 C51 119.0(3) . . ?
C53 C52 C70 118.8(3) . . ?
C51 C52 C70 122.2(3) . . ?
C54 C53 C52 123.8(3) . . ?
C54 C53 H53 118.1 . . ?
C52 C53 H53 118.1 . . ?
C53 C54 C55 116.3(3) . . ?
C53 C54 C97 123.2(3) . . ?
C55 C54 C97 120.5(3) . . ?
C56 C55 C54 122.8(3) . . ?
C56 C55 H01H 118.6 . . ?
C54 C55 H01H 118.6 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 C57 120.5(3) . . ?
C51 C56 C57 118.7(3) . . ?
C64 C57 C58 111.0(3) . . ?
C64 C57 C56 112.8(3) . . ?
C58 C57 C56 115.1(3) . . ?
C64 C57 H57 105.7 . . ?
C58 C57 H57 105.7 . . ?
C56 C57 H57 105.7 . . ?
C63 C58 C59 118.2(3) . . ?
C63 C58 C57 118.6(3) . . ?
C59 C58 C57 123.2(3) . . ?
C60 C59 C58 120.6(4) . . ?
C60 C59 H01P 119.7 . . ?
C58 C59 H01P 119.7 . . ?
C61 C60 C59 120.9(4) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 118.7(3) . . ?
C62 C61 H030 120.7 . . ?
C60 C61 H030 120.7 . . ?
C61 C62 C63 120.3(4) . . ?
C61 C62 H02Y 119.9 . . ?
C63 C62 H02Y 119.9 . . ?
C58 C63 C62 121.4(3) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C69 C64 C65 117.8(3) . . ?
C69 C64 C57 119.7(3) . . ?
C65 C64 C57 122.5(3) . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H01Q 119.7 . . ?
C64 C65 H01Q 119.7 . . ?
C65 C66 C67 120.6(3) . . ?
C65 C66 H02X 119.7 . . ?
C67 C66 H02X 119.7 . . ?
C68 C67 C66 119.6(3) . . ?
C68 C67 H03B 120.2 . . ?
C66 C67 H03B 120.2 . . ?
C67 C68 C69 120.2(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 121.3(3) . . ?
C64 C69 H01M 119.4 . . ?
C68 C69 H01M 119.4 . . ?
C52 C70 C71 115.7(3) . . ?
C52 C70 C77 112.6(3) . . ?
C71 C70 C77 108.4(3) . . ?
C52 C70 H70 106.5 . . ?
C71 C70 H70 106.5 . . ?
C77 C70 H70 106.5 . . ?
C76 C71 C72 118.5(3) . . ?
C76 C71 C70 122.7(3) . . ?
C72 C71 C70 118.9(3) . . ?
C73 C72 C71 120.7(4) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 119.7(4) . . ?
C74 C73 H03L 120.1 . . ?
C72 C73 H03L 120.1 . . ?
C75 C74 C73 120.2(4) . . ?
C75 C74 H03C 119.9 . . ?
C73 C74 H03C 119.9 . . ?
C74 C75 C76 120.6(4) . . ?
C74 C75 H02P 119.7 . . ?
C76 C75 H02P 119.7 . . ?
C71 C76 C75 120.3(4) . . ?
C71 C76 H01F 119.8 . . ?
C75 C76 H01F 119.8 . . ?
C82 C77 C78 117.3(3) . . ?
C82 C77 C70 122.4(3) . . ?
C78 C77 C70 120.3(3) . . ?
C79 C78 C77 121.4(4) . . ?
C79 C78 H01N 119.3 . . ?
C77 C78 H01N 119.3 . . ?
C80 C79 C78 120.7(3) . . ?
C80 C79 H02N 119.6 . . ?
C78 C79 H02N 119.6 . . ?
C79 C80 C81 119.2(3) . . ?
C79 C80 H01O 120.4 . . ?
C81 C80 H01O 120.4 . . ?
C80 C81 C82 119.6(4) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C77 C82 C81 121.8(3) . . ?
C77 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
N6 C83 N7 105.1(3) . . ?
N6 C83 B2 126.2(3) . . ?
N7 C83 B2 128.6(3) . . ?
C85 C84 N6 106.9(3) . . ?
C85 C84 H01G 126.6 . . ?
N6 C84 H01G 126.6 . . ?
C84 C85 N7 107.2(3) . . ?
C84 C85 H85 126.4 . . ?
N7 C85 H85 126.4 . . ?
N7 C86 H01I 109.5 . . ?
N7 C86 H01J 109.5 . . ?
H01I C86 H01J 109.5 . . ?
N7 C86 H01K 109.5 . . ?
H01I C86 H01K 109.5 . . ?
H01J C86 H01K 109.5 . . ?
N6 C87 H023 109.5 . . ?
N6 C87 H024 109.5 . . ?
H023 C87 H024 109.5 . . ?
N6 C87 H026 109.5 . . ?
H023 C87 H026 109.5 . . ?
H024 C87 H026 109.5 . . ?
N8 C88 C95 112.5(3) . . ?
N8 C88 C89 110.1(3) . . ?
C95 C88 C89 105.1(3) . . ?
N8 C88 C96 112.1(3) . . ?
C95 C88 C96 105.7(3) . . ?
C89 C88 C96 111.1(3) . . ?
C90 C89 C88 113.9(3) . . ?
C90 C89 H03G 108.8 . . ?
C88 C89 H03G 108.8 . . ?
C90 C89 H03H 108.8 . . ?
C88 C89 H03H 108.8 . . ?
H03G C89 H03H 107.7 . . ?
C91 C90 C89 107.8(3) . . ?
C91 C90 H038 110.2 . . ?
C89 C90 H038 110.2 . . ?
C91 C90 H039 110.2 . . ?
C89 C90 H039 110.2 . . ?
H038 C90 H039 108.5 . . ?
C90 C91 C92 114.1(3) . . ?
C90 C91 H012 108.7 . . ?
C92 C91 H012 108.7 . . ?
C90 C91 H014 108.7 . . ?
C92 C91 H014 108.7 . . ?
H012 C91 H014 107.6 . . ?
N8 C92 C93 108.5(3) . . ?
N8 C92 C91 110.1(3) . . ?
C93 C92 C91 105.7(3) . . ?
N8 C92 C94 114.6(3) . . ?
C93 C92 C94 107.9(3) . . ?
C91 C92 C94 109.7(3) . . ?
C92 C93 H031 109.5 . . ?
C92 C93 H032 109.5 . . ?
H031 C93 H032 109.5 . . ?
C92 C93 H033 109.5 . . ?
H031 C93 H033 109.5 . . ?
H032 C93 H033 109.5 . . ?
C92 C94 H02U 109.5 . . ?
C92 C94 H02V 109.5 . . ?
H02U C94 H02V 109.5 . . ?
C92 C94 H02W 109.5 . . ?
H02U C94 H02W 109.5 . . ?
H02V C94 H02W 109.5 . . ?
C88 C95 H02K 109.5 . . ?
C88 C95 H02L 109.5 . . ?
H02K C95 H02L 109.5 . . ?
C88 C95 H02M 109.5 . . ?
H02K C95 H02M 109.5 . . ?
H02L C95 H02M 109.5 . . ?
C88 C96 H03I 109.5 . . ?
C88 C96 H03J 109.5 . . ?
H03I C96 H03J 109.5 . . ?
C88 C96 H03K 109.5 . . ?
H03I C96 H03K 109.5 . . ?
H03J C96 H03K 109.5 . . ?
C99 C97 C98 109.1(3) . . ?
C99 C97 C100 109.8(3) . . ?
C98 C97 C100 106.9(3) . . ?
C99 C97 C54 109.2(3) . . ?
C98 C97 C54 111.9(3) . . ?
C100 C97 C54 109.9(3) . . ?
C97 C98 H034 109.5 . . ?
C97 C98 H035 109.5 . . ?
H034 C98 H035 109.5 . . ?
C97 C98 H036 109.5 . . ?
H034 C98 H036 109.5 . . ?
H035 C98 H036 109.5 . . ?
C97 C99 H03V 109.5 . . ?
C97 C99 H03W 109.5 . . ?
H03V C99 H03W 109.5 . . ?
C97 C99 H03X 109.5 . . ?
H03V C99 H03X 109.5 . . ?
H03W C99 H03X 109.5 . . ?
C97 C100 H03S 109.5 . . ?
C97 C100 H03T 109.5 . . ?
H03S C100 H03T 109.5 . . ?
C97 C100 H03U 109.5 . . ?
H03S C100 H03U 109.5 . . ?
H03T C100 H03U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 N1 C1 C2 56.2(5) . . . . ?
B1 N1 C1 C6 -130.8(4) . . . . ?
C1 N1 B1 N4 -170.5(3) . . . . ?
C1 N1 B1 C37 5.3(6) . . . . ?
N1 C1 C2 C3 176.9(3) . . . . ?
C6 C1 C2 C3 3.8(4) . . . . ?
N1 C1 C2 C7 -3.3(5) . . . . ?
C6 C1 C2 C7 -176.4(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C7 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C3 C4 C33 175.4(3) . . . . ?
N1 B1 N4 C42 25.5(5) . . . . ?
C37 B1 N4 C42 -150.5(3) . . . . ?
N1 B1 N4 C46 -123.5(3) . . . . ?
C37 B1 N4 C46 60.5(4) . . . . ?
N8 B2 N5 C51 172.4(3) . . . . ?
C83 B2 N5 C51 -2.5(6) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C33 C4 C5 C6 -175.2(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C20 -179.4(3) . . . . ?
N1 C1 C6 C5 -177.2(3) . . . . ?
C2 C1 C6 C5 -3.6(4) . . . . ?
N1 C1 C6 C20 2.8(4) . . . . ?
C2 C1 C6 C20 176.4(3) . . . . ?
C3 C2 C7 C14 -57.7(4) . . . . ?
C1 C2 C7 C14 122.5(3) . . . . ?
C3 C2 C7 C8 68.3(4) . . . . ?
C1 C2 C7 C8 -111.5(3) . . . . ?
C2 C7 C8 C9 5.9(5) . . . . ?
C14 C7 C8 C9 134.3(3) . . . . ?
C2 C7 C8 C13 -173.6(3) . . . . ?
C14 C7 C8 C13 -45.1(4) . . . . ?
N5 B2 N8 C92 -22.9(5) . . . . ?
C83 B2 N8 C92 152.2(3) . . . . ?
N5 B2 N8 C88 124.0(4) . . . . ?
C83 B2 N8 C88 -60.9(4) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C38 N3 C37 N2 -2.1(4) . . . . ?
C41 N3 C37 N2 179.3(3) . . . . ?
C38 N3 C37 B1 175.4(3) . . . . ?
C41 N3 C37 B1 -3.3(6) . . . . ?
C39 N2 C37 N3 1.8(4) . . . . ?
C40 N2 C37 N3 178.9(3) . . . . ?
C39 N2 C37 B1 -175.7(3) . . . . ?
C40 N2 C37 B1 1.4(5) . . . . ?
N1 B1 C37 N3 62.7(5) . . . . ?
N4 B1 C37 N3 -121.1(4) . . . . ?
N1 B1 C37 N2 -120.4(4) . . . . ?
N4 B1 C37 N2 55.9(5) . . . . ?
C11 C12 C13 C8 0.6(6) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C7 C8 C13 C12 178.5(3) . . . . ?
C2 C7 C14 C15 -103.0(4) . . . . ?
C8 C7 C14 C15 128.2(3) . . . . ?
C2 C7 C14 C19 81.9(4) . . . . ?
C8 C7 C14 C19 -46.9(4) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C7 C14 C15 C16 -176.5(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C14 -1.7(5) . . . . ?
C15 C14 C19 C18 1.8(5) . . . . ?
C7 C14 C19 C18 177.0(3) . . . . ?
C5 C6 C20 C27 45.7(4) . . . . ?
C1 C6 C20 C27 -134.2(3) . . . . ?
C5 C6 C20 C21 -83.7(4) . . . . ?
C1 C6 C20 C21 96.4(3) . . . . ?
C6 C20 C21 C26 -148.0(3) . . . . ?
C27 C20 C21 C26 82.1(4) . . . . ?
C6 C20 C21 C22 31.5(4) . . . . ?
C27 C20 C21 C22 -98.4(4) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C20 C21 C22 C23 179.9(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
C20 C21 C26 C25 179.8(3) . . . . ?
C6 C20 C27 C32 -88.2(4) . . . . ?
C21 C20 C27 C32 42.7(5) . . . . ?
C6 C20 C27 C28 91.9(4) . . . . ?
C21 C20 C27 C28 -137.2(3) . . . . ?
C32 C27 C28 C29 2.5(5) . . . . ?
C20 C27 C28 C29 -177.6(3) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C3 C4 C33 C36 5.2(4) . . . . ?
C5 C4 C33 C36 -177.6(3) . . . . ?
C3 C4 C33 C34 125.5(3) . . . . ?
C5 C4 C33 C34 -57.3(4) . . . . ?
C3 C4 C33 C35 -114.9(3) . . . . ?
C5 C4 C33 C35 62.3(4) . . . . ?
C28 C27 C32 C31 -2.0(5) . . . . ?
C20 C27 C32 C31 178.1(3) . . . . ?
C27 C32 C31 C30 0.0(6) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C37 N2 C39 C38 -0.8(4) . . . . ?
C40 N2 C39 C38 -178.0(3) . . . . ?
N2 C39 C38 N3 -0.5(4) . . . . ?
C37 N3 C38 C39 1.6(4) . . . . ?
C41 N3 C38 C39 -179.7(3) . . . . ?
B1 N4 C42 C43 161.9(3) . . . . ?
C46 N4 C42 C43 -47.8(4) . . . . ?
B1 N4 C42 C47 45.3(4) . . . . ?
C46 N4 C42 C47 -164.4(3) . . . . ?
B1 N4 C42 C48 -74.1(4) . . . . ?
C46 N4 C42 C48 76.2(4) . . . . ?
N4 C42 C43 C44 51.8(4) . . . . ?
C47 C42 C43 C44 169.9(3) . . . . ?
C48 C42 C43 C44 -74.9(4) . . . . ?
C42 C43 C44 C45 -55.5(4) . . . . ?
C43 C44 C45 C46 56.6(4) . . . . ?
B1 N4 C46 C45 -161.9(3) . . . . ?
C42 N4 C46 C45 48.5(4) . . . . ?
B1 N4 C46 C50 -43.6(4) . . . . ?
C42 N4 C46 C50 166.8(3) . . . . ?
B1 N4 C46 C49 74.4(4) . . . . ?
C42 N4 C46 C49 -75.2(4) . . . . ?
C44 C45 C46 N4 -53.4(4) . . . . ?
C44 C45 C46 C50 -175.4(3) . . . . ?
C44 C45 C46 C49 70.9(4) . . . . ?
B2 N5 C51 C52 -60.1(5) . . . . ?
B2 N5 C51 C56 126.9(4) . . . . ?
N5 C51 C52 C53 -177.3(3) . . . . ?
C56 C51 C52 C53 -4.2(4) . . . . ?
N5 C51 C52 C70 2.2(5) . . . . ?
C56 C51 C52 C70 175.3(3) . . . . ?
C51 C52 C53 C54 1.8(5) . . . . ?
C70 C52 C53 C54 -177.7(3) . . . . ?
C52 C53 C54 C55 1.2(5) . . . . ?
C52 C53 C54 C97 -176.2(3) . . . . ?
C53 C54 C55 C56 -1.6(5) . . . . ?
C97 C54 C55 C56 175.8(3) . . . . ?
C54 C55 C56 C51 -1.0(5) . . . . ?
C54 C55 C56 C57 179.2(3) . . . . ?
N5 C51 C56 C55 177.5(3) . . . . ?
C52 C51 C56 C55 3.9(4) . . . . ?
N5 C51 C56 C57 -2.8(4) . . . . ?
C52 C51 C56 C57 -176.3(3) . . . . ?
C55 C56 C57 C64 -46.2(4) . . . . ?
C51 C56 C57 C64 134.1(3) . . . . ?
C55 C56 C57 C58 82.6(4) . . . . ?
C51 C56 C57 C58 -97.1(3) . . . . ?
C64 C57 C58 C63 -78.7(4) . . . . ?
C56 C57 C58 C63 151.6(3) . . . . ?
C64 C57 C58 C59 100.6(4) . . . . ?
C56 C57 C58 C59 -29.1(4) . . . . ?
C63 C58 C59 C60 -1.4(5) . . . . ?
C57 C58 C59 C60 179.4(3) . . . . ?
C58 C59 C60 C61 1.0(5) . . . . ?
C59 C60 C61 C62 0.1(5) . . . . ?
C60 C61 C62 C63 -0.7(5) . . . . ?
C59 C58 C63 C62 0.7(5) . . . . ?
C57 C58 C63 C62 -180.0(3) . . . . ?
C61 C62 C63 C58 0.3(5) . . . . ?
C58 C57 C64 C69 137.5(3) . . . . ?
C56 C57 C64 C69 -91.6(4) . . . . ?
C58 C57 C64 C65 -42.6(4) . . . . ?
C56 C57 C64 C65 88.3(4) . . . . ?
C69 C64 C65 C66 1.4(5) . . . . ?
C57 C64 C65 C66 -178.6(3) . . . . ?
C64 C65 C66 C67 -0.2(6) . . . . ?
C65 C66 C67 C68 -0.7(6) . . . . ?
C66 C67 C68 C69 0.3(6) . . . . ?
C65 C64 C69 C68 -1.8(5) . . . . ?
C57 C64 C69 C68 178.2(3) . . . . ?
C67 C68 C69 C64 1.0(6) . . . . ?
C53 C52 C70 C71 -68.5(4) . . . . ?
C51 C52 C70 C71 112.0(3) . . . . ?
C53 C52 C70 C77 57.0(4) . . . . ?
C51 C52 C70 C77 -122.5(3) . . . . ?
C52 C70 C71 C76 -6.0(5) . . . . ?
C77 C70 C71 C76 -133.7(3) . . . . ?
C52 C70 C71 C72 175.5(3) . . . . ?
C77 C70 C71 C72 47.9(4) . . . . ?
C76 C71 C72 C73 0.4(5) . . . . ?
C70 C71 C72 C73 178.9(3) . . . . ?
C71 C72 C73 C74 0.9(6) . . . . ?
C72 C73 C74 C75 -1.7(6) . . . . ?
C73 C74 C75 C76 1.2(6) . . . . ?
C72 C71 C76 C75 -0.9(5) . . . . ?
C70 C71 C76 C75 -179.4(3) . . . . ?
C74 C75 C76 C71 0.1(6) . . . . ?
C52 C70 C77 C82 -81.4(4) . . . . ?
C71 C70 C77 C82 48.0(4) . . . . ?
C52 C70 C77 C78 100.6(4) . . . . ?
C71 C70 C77 C78 -130.0(3) . . . . ?
C82 C77 C78 C79 0.9(5) . . . . ?
C70 C77 C78 C79 179.0(3) . . . . ?
C77 C78 C79 C80 0.5(5) . . . . ?
C78 C79 C80 C81 -1.5(5) . . . . ?
C79 C80 C81 C82 1.0(5) . . . . ?
C78 C77 C82 C81 -1.3(5) . . . . ?
C70 C77 C82 C81 -179.4(3) . . . . ?
C80 C81 C82 C77 0.4(5) . . . . ?
C84 N6 C83 N7 -1.9(4) . . . . ?
C87 N6 C83 N7 -179.2(3) . . . . ?
C84 N6 C83 B2 175.0(3) . . . . ?
C87 N6 C83 B2 -2.3(5) . . . . ?
C85 N7 C83 N6 2.3(4) . . . . ?
C86 N7 C83 N6 -179.0(3) . . . . ?
C85 N7 C83 B2 -174.6(3) . . . . ?
C86 N7 C83 B2 4.2(5) . . . . ?
N5 B2 C83 N6 119.8(4) . . . . ?
N8 B2 C83 N6 -55.6(5) . . . . ?
N5 B2 C83 N7 -63.9(5) . . . . ?
N8 B2 C83 N7 120.7(4) . . . . ?
C83 N6 C84 C85 0.9(4) . . . . ?
C87 N6 C84 C85 178.2(3) . . . . ?
N6 C84 C85 N7 0.5(4) . . . . ?
C83 N7 C85 C84 -1.8(4) . . . . ?
C86 N7 C85 C84 179.5(3) . . . . ?
B2 N8 C88 C95 46.7(4) . . . . ?
C92 N8 C88 C95 -166.0(3) . . . . ?
B2 N8 C88 C89 163.6(3) . . . . ?
C92 N8 C88 C89 -49.1(4) . . . . ?
B2 N8 C88 C96 -72.2(4) . . . . ?
C92 N8 C88 C96 75.1(3) . . . . ?
N8 C88 C89 C90 53.3(4) . . . . ?
C95 C88 C89 C90 174.7(3) . . . . ?
C96 C88 C89 C90 -71.5(4) . . . . ?
C88 C89 C90 C91 -57.0(4) . . . . ?
C89 C90 C91 C92 57.2(4) . . . . ?
B2 N8 C92 C93 -47.6(4) . . . . ?
C88 N8 C92 C93 164.3(3) . . . . ?
B2 N8 C92 C91 -162.9(3) . . . . ?
C88 N8 C92 C91 49.1(4) . . . . ?
B2 N8 C92 C94 73.0(4) . . . . ?
C88 N8 C92 C94 -75.0(4) . . . . ?
C90 C91 C92 N8 -53.6(4) . . . . ?
C90 C91 C92 C93 -170.6(3) . . . . ?
C90 C91 C92 C94 73.3(4) . . . . ?
C53 C54 C97 C99 114.4(4) . . . . ?
C55 C54 C97 C99 -62.8(4) . . . . ?
C53 C54 C97 C98 -6.5(4) . . . . ?
C55 C54 C97 C98 176.3(3) . . . . ?
C53 C54 C97 C100 -125.2(4) . . . . ?
C55 C54 C97 C100 57.6(4) . . . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.072

