# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_20211117_ny_xcy45
_database_code_depnum_ccdc_archive 'CCDC 2160410'
loop_
_audit_author_name
_audit_author_address
'Yong Nie'
;University of Jinan
China
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2023-01-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C17 H23 B10 N)'
_chemical_formula_sum            'C68 H92 B40 N4'
_chemical_formula_weight         1397.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.8057(6)
_cell_length_b                   15.1639(4)
_cell_length_c                   21.0939(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7934.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0600
_cell_measurement_theta_min      3.5000
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65154
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  43.00   1.00  132.74    --   16.33 -77.00  90.00   94
  2  ω    -10.00  84.00   1.00  132.74    --   16.33  77.00-150.00   94
  3  ω    -51.00  33.00   1.00  132.74    --   16.33 -57.00 -30.00   84
  4  ω    -25.00  22.00   1.00  132.74    --  -16.64 -99.00   0.00   47
  5  ω    -25.00  22.00   1.00  132.74    --  -16.64 -99.00-120.00   47
  6  ω      0.00  84.00   1.00  132.74    --   16.33  57.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257418000
_diffrn_orient_matrix_UB_12      0.0142121000
_diffrn_orient_matrix_UB_13      0.0050432000
_diffrn_orient_matrix_UB_21      0.0116854000
_diffrn_orient_matrix_UB_22      0.0303747000
_diffrn_orient_matrix_UB_23      -0.0060631000
_diffrn_orient_matrix_UB_31      -0.0043611000
_diffrn_orient_matrix_UB_32      -0.0024419000
_diffrn_orient_matrix_UB_33      -0.0460921000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9314
_reflns_number_total             14730
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 3151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         14730
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+3.4608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1), N2(H2A), N3(H3C)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C20(H20A,H20B), C37(H37A,H37B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31),
  C32(H32), C33(H33), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
 C47(H47), C48(H48), C49(H49), C50(H50), N4(H4A), C57(H57), C58(H58), C59(H59),
 C60(H60), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67)
2.d Boron cage BH refined with riding coordinates:
 C1(H1A), B1(H1B), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8A),
 B9(H9A), B10(H10), C18(H18), B11(H11A), B12(H12), B13(H13A), B14(H14A),
 B15(H15A), B16(H16A), B17(H17), B18(H18A), B19(H19), B20(H20), C35(H35),
 B21(H21), B22(H22), B23(H23A), B24(H24A), B25(H25A), B26(H26A), B27(H27),
 B28(H28A), B29(H29), B30(H30A), C52(H52), B31(H31A), B32(H32A), B33(H33A),
 B34(H34), B35(H35A), B36(H36), B37(H37), B38(H38), B39(H39), B40(H40A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.53481(17) 0.6173(3) 0.5755(3) 0.0623(13) Uani 1 1 d . . . . .
H1 H 0.5311 0.5806 0.5447 0.075 Uiso 1 1 d R . . . .
C1 C 0.4778(3) 0.7026(5) 0.6665(3) 0.082(2) Uani 1 1 d . . . . .
H1A H 0.5132 0.7282 0.6920 0.099 Uiso 1 1 calc R . . . .
C2 C 0.48375(19) 0.6409(3) 0.5992(3) 0.0467(13) Uani 1 1 d . . . . .
C3 C 0.5733(2) 0.6852(4) 0.5576(4) 0.0744(19) Uani 1 1 d . . . . .
H3A H 0.5855 0.7156 0.5955 0.089 Uiso 1 1 calc R . . . .
H3B H 0.5555 0.7281 0.5306 0.089 Uiso 1 1 calc R . . . .
C4 C 0.6219(2) 0.6469(4) 0.5227(4) 0.0614(18) Uani 1 1 d . . . . .
C5 C 0.6206(2) 0.6385(4) 0.4561(4) 0.0602(18) Uani 1 1 d . . . . .
C6 C 0.5746(3) 0.6519(4) 0.4205(5) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.5427 0.6661 0.4414 0.099 Uiso 1 1 calc R . . . .
C7 C 0.5738(4) 0.6451(5) 0.3564(6) 0.098(3) Uani 1 1 d . . . . .
H7 H 0.5420 0.6548 0.3341 0.118 Uiso 1 1 calc R . . . .
C8 C 0.6219(4) 0.6229(5) 0.3235(5) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.6217 0.6183 0.2795 0.114 Uiso 1 1 calc R . . . .
C9 C 0.6680(3) 0.6085(5) 0.3563(4) 0.078(2) Uani 1 1 d . . . . .
H9 H 0.6995 0.5949 0.3344 0.094 Uiso 1 1 calc R . . . .
C10 C 0.6694(2) 0.6136(4) 0.4238(4) 0.0599(17) Uani 1 1 d . . . . .
C11 C 0.7158(2) 0.5964(4) 0.4584(4) 0.0602(18) Uani 1 1 d . . . . .
H11 H 0.7472 0.5809 0.4370 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7165(2) 0.6016(3) 0.5236(3) 0.0538(16) Uani 1 1 d . . . . .
C13 C 0.7649(3) 0.5873(4) 0.5592(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.7965 0.5739 0.5376 0.085 Uiso 1 1 calc R . . . .
C14 C 0.7661(3) 0.5926(5) 0.6226(4) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.7984 0.5841 0.6442 0.096 Uiso 1 1 calc R . . . .
C15 C 0.7185(4) 0.6112(5) 0.6568(4) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.7188 0.6116 0.7009 0.108 Uiso 1 1 calc R . . . .
C16 C 0.6717(3) 0.6286(5) 0.6241(4) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.6408 0.6429 0.6469 0.099 Uiso 1 1 calc R . . . .
C17 C 0.6686(3) 0.6257(4) 0.5570(3) 0.0572(17) Uani 1 1 d . . . . .
B1 B 0.4344(3) 0.5649(4) 0.5967(3) 0.0583(17) Uani 1 1 d . . . . .
H1B H 0.4399 0.4993 0.5754 0.070 Uiso 1 1 calc R . . . .
B2 B 0.4299(3) 0.6611(4) 0.5514(3) 0.0499(16) Uani 1 1 d . . . . .
H2 H 0.4320 0.6589 0.4994 0.060 Uiso 1 1 calc R . . . .
B3 B 0.4601(3) 0.7465(4) 0.5935(4) 0.0554(17) Uani 1 1 d . . . . .
H3 H 0.4829 0.7995 0.5702 0.067 Uiso 1 1 calc R . . . .
B4 B 0.4638(3) 0.5948(6) 0.6690(3) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.4893 0.5483 0.6955 0.078 Uiso 1 1 calc R . . . .
B5 B 0.3732(3) 0.6246(5) 0.5908(4) 0.0646(19) Uani 1 1 d . . . . .
H5 H 0.3380 0.5977 0.5656 0.078 Uiso 1 1 calc R . . . .
B6 B 0.3891(3) 0.7375(5) 0.5893(4) 0.0610(19) Uani 1 1 d . . . . .
H6A H 0.3645 0.7855 0.5630 0.073 Uiso 1 1 calc R . . . .
B7 B 0.4194(3) 0.7657(6) 0.6617(4) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.4150 0.8317 0.6827 0.087 Uiso 1 1 calc R . . . .
B8 B 0.4228(3) 0.6692(7) 0.7082(4) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.4204 0.6721 0.7603 0.100 Uiso 1 1 calc R . . . .
B9 B 0.3947(3) 0.5827(5) 0.6656(4) 0.073(2) Uani 1 1 d . . . . .
H9A H 0.3737 0.5282 0.6895 0.088 Uiso 1 1 calc R . . . .
B10 B 0.3660(3) 0.6892(6) 0.6602(4) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.3261 0.7046 0.6802 0.084 Uiso 1 1 calc R . . . .
N2 N 0.80579(16) 0.3728(3) 0.5741(2) 0.0540(12) Uani 1 1 d . . . . .
H2A H 0.7908 0.4180 0.5913 0.065 Uiso 1 1 d R . . . .
C18 C 0.9109(2) 0.3453(4) 0.5598(3) 0.0518(14) Uani 1 1 d . . . . .
H18 H 0.9091 0.3541 0.5081 0.062 Uiso 1 1 calc R . . . .
C19 C 0.8539(2) 0.3518(3) 0.6062(3) 0.0448(13) Uani 1 1 d . . . . .
C20 C 0.7658(2) 0.3040(3) 0.5617(3) 0.0599(15) Uani 1 1 d . . . . .
H20A H 0.7557 0.2759 0.6013 0.072 Uiso 1 1 calc R . . . .
H20B H 0.7814 0.2595 0.5342 0.072 Uiso 1 1 calc R . . . .
C21 C 0.7163(2) 0.3425(3) 0.5306(4) 0.0584(17) Uani 1 1 d . . . . .
C22 C 0.7161(3) 0.3536(4) 0.4643(4) 0.065(2) Uani 1 1 d . . . . .
C23 C 0.7616(3) 0.3408(4) 0.4260(4) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.7938 0.3249 0.4455 0.093 Uiso 1 1 calc R . . . .
C24 C 0.7612(5) 0.3505(5) 0.3617(5) 0.110(3) Uani 1 1 d . . . . .
H24 H 0.7925 0.3420 0.3382 0.132 Uiso 1 1 calc R . . . .
C25 C 0.7120(6) 0.3740(7) 0.3314(6) 0.133(5) Uani 1 1 d . . . . .
H25 H 0.7109 0.3795 0.2875 0.160 Uiso 1 1 calc R . . . .
C26 C 0.6684(5) 0.3877(6) 0.3647(6) 0.111(4) Uani 1 1 d . . . . .
H26 H 0.6368 0.4025 0.3435 0.134 Uiso 1 1 calc R . . . .
C27 C 0.6671(3) 0.3809(4) 0.4329(5) 0.081(3) Uani 1 1 d . . . . .
C28 C 0.6223(3) 0.3955(5) 0.4702(6) 0.103(4) Uani 1 1 d . . . . .
H28 H 0.5901 0.4103 0.4502 0.123 Uiso 1 1 calc R . . . .
C29 C 0.6226(3) 0.3894(4) 0.5346(6) 0.087(3) Uani 1 1 d . . . . .
C30 C 0.5752(4) 0.4031(6) 0.5743(9) 0.143(7) Uani 1 1 d . . . . .
H30 H 0.5431 0.4183 0.5543 0.171 Uiso 1 1 calc R . . . .
C31 C 0.5747(6) 0.3952(8) 0.6369(11) 0.182(10) Uani 1 1 d . . . . .
H31 H 0.5429 0.4028 0.6598 0.219 Uiso 1 1 calc R . . . .
C32 C 0.6236(5) 0.3750(6) 0.6680(6) 0.137(5) Uani 1 1 d . . . . .
H32 H 0.6243 0.3736 0.7121 0.165 Uiso 1 1 calc R . . . .
C33 C 0.6699(4) 0.3575(5) 0.6351(5) 0.095(3) Uani 1 1 d . . . . .
H33 H 0.7011 0.3422 0.6570 0.114 Uiso 1 1 calc R . . . .
C34 C 0.6709(3) 0.3626(4) 0.5674(4) 0.071(2) Uani 1 1 d . . . . .
B11 B 0.8842(3) 0.2518(4) 0.5904(3) 0.0497(16) Uani 1 1 d . . . . .
H11A H 0.8648 0.2000 0.5618 0.060 Uiso 1 1 calc R . . . .
B12 B 0.8607(3) 0.2796(4) 0.6672(3) 0.0507(16) Uani 1 1 d . . . . .
H12 H 0.8267 0.2448 0.6894 0.061 Uiso 1 1 calc R . . . .
B13 B 0.8713(3) 0.3953(4) 0.6779(3) 0.0539(17) Uani 1 1 d . . . . .
H13A H 0.8443 0.4360 0.7072 0.065 Uiso 1 1 calc R . . . .
B14 B 0.9008(2) 0.4354(4) 0.6073(3) 0.0506(15) Uani 1 1 d . . . . .
H14A H 0.8922 0.5020 0.5892 0.061 Uiso 1 1 calc R . . . .
B15 B 0.9653(3) 0.3859(5) 0.5975(3) 0.0570(17) Uani 1 1 d . . . . .
H15A H 0.9989 0.4206 0.5743 0.068 Uiso 1 1 calc R . . . .
B16 B 0.9547(3) 0.2718(5) 0.5876(3) 0.0574(18) Uani 1 1 d . . . . .
H16A H 0.9818 0.2319 0.5578 0.069 Uiso 1 1 calc R . . . .
B17 B 0.9247(3) 0.2293(5) 0.6572(4) 0.0576(18) Uani 1 1 d . . . . .
H17 H 0.9323 0.1614 0.6733 0.069 Uiso 1 1 calc R . . . .
B18 B 0.9170(3) 0.3182(5) 0.7110(4) 0.0601(19) Uani 1 1 d . . . . .
H18A H 0.9198 0.3082 0.7625 0.072 Uiso 1 1 calc R . . . .
B19 B 0.9410(3) 0.4160(5) 0.6742(3) 0.0608(18) Uani 1 1 d . . . . .
H19 H 0.9593 0.4703 0.7013 0.073 Uiso 1 1 calc R . . . .
B20 B 0.9750(3) 0.3125(5) 0.6624(3) 0.0582(17) Uani 1 1 d . . . . .
H20 H 1.0152 0.2992 0.6821 0.070 Uiso 1 1 calc R . . . .
N3 N 0.80466(15) 0.1201(3) 0.4307(2) 0.0488(11) Uani 1 1 d . . . . .
H3C H 0.8121 0.1496 0.4644 0.059 Uiso 1 1 d R . . . .
C35 C 0.9096(2) 0.0940(4) 0.4411(3) 0.0496(14) Uani 1 1 d . . . . .
H35 H 0.9089 0.1024 0.4929 0.059 Uiso 1 1 calc R . . . .
C36 C 0.85218(18) 0.0998(3) 0.3978(2) 0.0412(12) Uani 1 1 d . . . . .
C37 C 0.76558(19) 0.0494(3) 0.4454(3) 0.0536(14) Uani 1 1 d . . . . .
H37A H 0.7823 0.0059 0.4727 0.064 Uiso 1 1 calc R . . . .
H37B H 0.7546 0.0203 0.4065 0.064 Uiso 1 1 calc R . . . .
C38 C 0.7169(2) 0.0882(3) 0.4779(3) 0.0513(15) Uani 1 1 d . . . . .
C39 C 0.7143(2) 0.0920(3) 0.5442(3) 0.0498(15) Uani 1 1 d . . . . .
C40 C 0.7578(3) 0.0661(4) 0.5842(4) 0.0651(17) Uani 1 1 d . . . . .
H40 H 0.7894 0.0442 0.5663 0.078 Uiso 1 1 calc R . . . .
C41 C 0.7536(4) 0.0730(5) 0.6480(4) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.7829 0.0562 0.6727 0.105 Uiso 1 1 calc R . . . .
C42 C 0.7081(4) 0.1037(6) 0.6780(5) 0.099(3) Uani 1 1 d . . . . .
H42 H 0.7068 0.1063 0.7220 0.119 Uiso 1 1 calc R . . . .
C43 C 0.6653(4) 0.1300(5) 0.6432(4) 0.086(3) Uani 1 1 d . . . . .
H43 H 0.6345 0.1509 0.6633 0.103 Uiso 1 1 calc R . . . .
C44 C 0.6674(3) 0.1258(4) 0.5757(4) 0.0619(18) Uani 1 1 d . . . . .
C45 C 0.6255(3) 0.1542(4) 0.5395(4) 0.0650(19) Uani 1 1 d . . . . .
H45 H 0.5950 0.1758 0.5599 0.078 Uiso 1 1 calc R . . . .
C46 C 0.6258(2) 0.1526(4) 0.4740(4) 0.068(2) Uani 1 1 d . . . . .
C47 C 0.5830(3) 0.1834(4) 0.4372(5) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.5528 0.2063 0.4576 0.102 Uiso 1 1 calc R . . . .
C48 C 0.5835(3) 0.1814(5) 0.3743(6) 0.097(3) Uani 1 1 d . . . . .
H48 H 0.5534 0.1997 0.3517 0.117 Uiso 1 1 calc R . . . .
C49 C 0.6304(4) 0.1510(6) 0.3410(5) 0.104(3) Uani 1 1 d . . . . .
H49 H 0.6313 0.1528 0.2970 0.125 Uiso 1 1 calc R . . . .
C50 C 0.6740(3) 0.1192(5) 0.3744(4) 0.078(2) Uani 1 1 d . . . . .
H50 H 0.7037 0.0975 0.3527 0.094 Uiso 1 1 calc R . . . .
C51 C 0.6739(2) 0.1193(4) 0.4412(4) 0.0562(16) Uani 1 1 d . . . . .
B21 B 0.8984(2) 0.1848(4) 0.3964(3) 0.0499(15) Uani 1 1 d . . . . .
H21 H 0.8899 0.2506 0.4158 0.060 Uiso 1 1 calc R . . . .
B22 B 0.8828(2) -0.0006(4) 0.4106(3) 0.0520(16) Uani 1 1 d . . . . .
H22 H 0.8645 -0.0535 0.4390 0.062 Uiso 1 1 calc R . . . .
B23 B 0.8580(3) 0.0303(4) 0.3343(3) 0.0547(17) Uani 1 1 d . . . . .
H23A H 0.8237 -0.0040 0.3122 0.066 Uiso 1 1 calc R . . . .
B24 B 0.8674(3) 0.1447(4) 0.3263(3) 0.0519(16) Uani 1 1 d . . . . .
H24A H 0.8390 0.1856 0.2991 0.062 Uiso 1 1 calc R . . . .
B25 B 0.9378(3) 0.1668(5) 0.3273(3) 0.0601(19) Uani 1 1 d . . . . .
H25A H 0.9555 0.2221 0.3007 0.072 Uiso 1 1 calc R . . . .
B26 B 0.9125(3) 0.0708(5) 0.2889(3) 0.0603(19) Uani 1 1 d . . . . .
H26A H 0.9139 0.0633 0.2371 0.072 Uiso 1 1 calc R . . . .
B27 B 0.9225(3) -0.0200(5) 0.3409(4) 0.0592(19) Uani 1 1 d . . . . .
H27 H 0.9303 -0.0870 0.3232 0.071 Uiso 1 1 calc R . . . .
B28 B 0.9536(3) 0.0205(5) 0.4109(4) 0.0586(18) Uani 1 1 d . . . . .
H28A H 0.9813 -0.0200 0.4393 0.070 Uiso 1 1 calc R . . . .
B29 B 0.9634(3) 0.1349(5) 0.4015(3) 0.0595(18) Uani 1 1 d . . . . .
H29 H 0.9978 0.1689 0.4235 0.071 Uiso 1 1 calc R . . . .
B30 B 0.9716(3) 0.0642(5) 0.3360(3) 0.0622(18) Uani 1 1 d . . . . .
H30A H 1.0114 0.0520 0.3146 0.075 Uiso 1 1 calc R . . . .
N4 N 0.53784(16) -0.1205(3) 0.4222(3) 0.0582(13) Uani 1 1 d . . . . .
H4A H 0.5436 -0.1754 0.4301 0.070 Uiso 1 1 calc R . . . .
C52 C 0.4671(2) -0.1277(4) 0.3268(3) 0.0596(15) Uani 1 1 d . . . . .
H52 H 0.4938 -0.1669 0.2962 0.072 Uiso 1 1 calc R . . . .
C53 C 0.48770(18) -0.0938(3) 0.3999(2) 0.0415(11) Uani 1 1 d . . . . .
C54 C 0.5808(2) -0.0561(4) 0.4323(4) 0.091(2) Uani 1 1 d . . . . .
H54A H 0.5670 -0.0067 0.4566 0.110 Uiso 1 1 calc R . . . .
H54B H 0.5932 -0.0338 0.3917 0.110 Uiso 1 1 calc R . . . .
C55 C 0.6275(2) -0.0982(4) 0.4675(4) 0.066(2) Uani 1 1 d . . . . .
C56 C 0.6272(2) -0.1025(4) 0.5329(4) 0.065(2) Uani 1 1 d . . . . .
C57 C 0.5812(3) -0.0776(4) 0.5710(6) 0.099(3) Uani 1 1 d . . . . .
H57 H 0.5501 -0.0575 0.5509 0.119 Uiso 1 1 calc R . . . .
C58 C 0.5820(4) -0.0829(6) 0.6349(7) 0.120(4) Uani 1 1 d . . . . .
H58 H 0.5521 -0.0644 0.6579 0.145 Uiso 1 1 calc R . . . .
C59 C 0.6267(4) -0.1153(6) 0.6669(5) 0.110(3) Uani 1 1 d . . . . .
H59 H 0.6262 -0.1190 0.7109 0.132 Uiso 1 1 calc R . . . .
C60 C 0.6707(4) -0.1413(5) 0.6346(4) 0.089(3) Uani 1 1 d . . . . .
H60 H 0.7004 -0.1624 0.6566 0.107 Uiso 1 1 calc R . . . .
C61 C 0.6724(3) -0.1369(4) 0.5668(4) 0.0634(19) Uani 1 1 d . . . . .
C62 C 0.7167(2) -0.1648(3) 0.5323(4) 0.0602(18) Uani 1 1 d . . . . .
H62 H 0.7465 -0.1862 0.5542 0.072 Uiso 1 1 calc R . . . .
C63 C 0.7187(2) -0.1622(3) 0.4671(4) 0.0575(18) Uani 1 1 d . . . . .
C64 C 0.7639(2) -0.1907(4) 0.4327(4) 0.0710(19) Uani 1 1 d . . . . .
H64 H 0.7937 -0.2112 0.4551 0.085 Uiso 1 1 calc R . . . .
C65 C 0.7660(3) -0.1899(5) 0.3696(5) 0.087(2) Uani 1 1 d . . . . .
H65 H 0.7965 -0.2102 0.3484 0.104 Uiso 1 1 calc R . . . .
C66 C 0.7206(4) -0.1572(5) 0.3348(5) 0.099(3) Uani 1 1 d . . . . .
H66 H 0.7215 -0.1561 0.2907 0.119 Uiso 1 1 calc R . . . .
C67 C 0.6763(3) -0.1281(5) 0.3659(5) 0.080(2) Uani 1 1 d . . . . .
H67 H 0.6472 -0.1075 0.3423 0.096 Uiso 1 1 calc R . . . .
C68 C 0.6727(2) -0.1277(4) 0.4323(4) 0.0641(19) Uani 1 1 d . . . . .
B31 B 0.4819(3) -0.0197(4) 0.3376(3) 0.0544(16) Uani 1 1 d . . . . .
H31A H 0.5167 0.0132 0.3155 0.065 Uiso 1 1 calc R . . . .
B32 B 0.4600(2) 0.0066(4) 0.4154(3) 0.0494(15) Uani 1 1 d . . . . .
H32A H 0.4801 0.0570 0.4446 0.059 Uiso 1 1 calc R . . . .
B33 B 0.4327(2) -0.0894(4) 0.4484(3) 0.0483(15) Uani 1 1 d . . . . .
H33A H 0.4346 -0.1015 0.4997 0.058 Uiso 1 1 calc R . . . .
B34 B 0.4399(2) -0.1762(4) 0.3943(3) 0.0534(16) Uani 1 1 d . . . . .
H34 H 0.4476 -0.2445 0.4092 0.064 Uiso 1 1 calc R . . . .
B35 B 0.3999(3) -0.1500(5) 0.3268(4) 0.0584(18) Uani 1 1 d . . . . .
H35A H 0.3809 -0.2022 0.2983 0.070 Uiso 1 1 calc R . . . .
B36 B 0.3769(3) -0.1233(5) 0.4035(3) 0.0580(18) Uani 1 1 d . . . . .
H36 H 0.3422 -0.1573 0.4249 0.070 Uiso 1 1 calc R . . . .
B37 B 0.3894(3) -0.0107(5) 0.4167(4) 0.0565(18) Uani 1 1 d . . . . .
H37 H 0.3628 0.0294 0.4469 0.068 Uiso 1 1 calc R . . . .
B38 B 0.4203(3) 0.0340(5) 0.3477(4) 0.0594(19) Uani 1 1 d . . . . .
H38 H 0.4144 0.1029 0.3329 0.071 Uiso 1 1 calc R . . . .
B39 B 0.4259(3) -0.0540(5) 0.2922(4) 0.0613(19) Uani 1 1 d . . . . .
H39 H 0.4237 -0.0433 0.2407 0.074 Uiso 1 1 calc R . . . .
B40 B 0.3683(3) -0.0470(5) 0.3405(3) 0.0586(18) Uani 1 1 d . . . . .
H40A H 0.3284 -0.0308 0.3210 0.070 Uiso 1 1 calc R . . . .


_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 H1 0.8601 . ?
N1 C2 1.408(6) . ?
N1 C3 1.453(6) . ?
C1 H1A 1.1000 . ?
C1 C2 1.707(8) . ?
C1 B3 1.735(10) . ?
C1 B4 1.671(11) . ?
C1 B7 1.739(10) . ?
C1 B8 1.701(11) . ?
C2 B1 1.681(8) . ?
C2 B2 1.700(8) . ?
C2 B3 1.709(8) . ?
C2 B4 1.703(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.528(8) . ?
C4 C5 1.411(10) . ?
C4 C17 1.404(9) . ?
C5 C6 1.381(10) . ?
C5 C10 1.441(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.421(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.356(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(11) . ?
C10 C11 1.386(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(9) . ?
C12 C13 1.431(9) . ?
C12 C17 1.428(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.341(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.417(11) . ?
B1 H1B 1.1000 . ?
B1 B2 1.747(9) . ?
B1 B4 1.749(10) . ?
B1 B5 1.774(9) . ?
B1 B9 1.777(10) . ?
B2 H2 1.1000 . ?
B2 B3 1.738(9) . ?
B2 B5 1.726(9) . ?
B2 B6 1.734(9) . ?
B3 H3 1.1000 . ?
B3 B6 1.768(9) . ?
B3 B7 1.782(10) . ?
B4 H4 1.1000 . ?
B4 B8 1.730(12) . ?
B4 B9 1.726(10) . ?
B5 H5 1.1000 . ?
B5 B6 1.758(11) . ?
B5 B9 1.782(11) . ?
B5 B10 1.770(11) . ?
B6 H6A 1.1000 . ?
B6 B7 1.756(12) . ?
B6 B10 1.762(10) . ?
B7 H7A 1.1000 . ?
B7 B8 1.764(12) . ?
B7 B10 1.763(12) . ?
B8 H8A 1.1000 . ?
B8 B9 1.736(13) . ?
B8 B10 1.763(12) . ?
B9 H9A 1.1000 . ?
B9 B10 1.769(11) . ?
B10 H10 1.1000 . ?
N2 H2A 0.8598 . ?
N2 C19 1.408(6) . ?
N2 C20 1.463(6) . ?
C18 H18 1.1000 . ?
C18 C19 1.722(7) . ?
C18 B11 1.694(8) . ?
C18 B14 1.712(9) . ?
C18 B15 1.683(8) . ?
C18 B16 1.664(8) . ?
C19 B11 1.726(8) . ?
C19 B12 1.698(8) . ?
C19 B13 1.706(8) . ?
C19 B14 1.721(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(7) . ?
C21 C22 1.408(10) . ?
C21 C34 1.403(10) . ?
C22 C23 1.401(10) . ?
C22 C27 1.446(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.423(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.308(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.442(14) . ?
C27 C28 1.380(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(13) . ?
C29 C30 1.457(15) . ?
C29 C34 1.441(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.33(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.41(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.430(12) . ?
B11 H11A 1.1000 . ?
B11 B12 1.771(10) . ?
B11 B16 1.777(9) . ?
B11 B17 1.764(10) . ?
B12 H12 1.1000 . ?
B12 B13 1.788(9) . ?
B12 B17 1.774(10) . ?
B12 B18 1.772(10) . ?
B13 H13A 1.1000 . ?
B13 B14 1.769(9) . ?
B13 B18 1.772(10) . ?
B13 B19 1.760(10) . ?
B14 H14A 1.1000 . ?
B14 B15 1.779(9) . ?
B14 B19 1.754(9) . ?
B15 H15A 1.1000 . ?
B15 B16 1.762(10) . ?
B15 B19 1.786(10) . ?
B15 B20 1.780(10) . ?
B16 H16A 1.1000 . ?
B16 B17 1.769(10) . ?
B16 B20 1.767(10) . ?
B17 H17 1.1000 . ?
B17 B18 1.772(10) . ?
B17 B20 1.778(10) . ?
B18 H18A 1.1000 . ?
B18 B19 1.777(11) . ?
B18 B20 1.769(10) . ?
B19 H19 1.1000 . ?
B19 B20 1.798(10) . ?
B20 H20 1.1000 . ?
N3 H3C 0.8602 . ?
N3 C36 1.403(6) . ?
N3 C37 1.478(6) . ?
C35 H35 1.1000 . ?
C35 C36 1.696(7) . ?
C35 B21 1.692(8) . ?
C35 B22 1.708(8) . ?
C35 B28 1.685(8) . ?
C35 B29 1.691(8) . ?
C36 B21 1.725(7) . ?
C36 B22 1.723(8) . ?
C36 B23 1.711(8) . ?
C36 B24 1.697(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.508(7) . ?
C38 C39 1.400(9) . ?
C38 C51 1.400(9) . ?
C39 C40 1.426(9) . ?
C39 C44 1.434(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.353(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.352(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.428(11) . ?
C44 C45 1.359(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(10) . ?
C46 C47 1.396(10) . ?
C46 C51 1.469(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.328(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.433(13) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.409(11) . ?
B21 H21 1.1000 . ?
B21 B24 1.773(9) . ?
B21 B25 1.775(9) . ?
B21 B29 1.784(9) . ?
B22 H22 1.1000 . ?
B22 B23 1.787(10) . ?
B22 B27 1.793(9) . ?
B22 B28 1.785(9) . ?
B23 H23A 1.1000 . ?
B23 B24 1.760(9) . ?
B23 B26 1.768(10) . ?
B23 B27 1.779(9) . ?
B24 H24A 1.1000 . ?
B24 B25 1.779(10) . ?
B24 B26 1.770(10) . ?
B25 H25A 1.1000 . ?
B25 B26 1.780(11) . ?
B25 B29 1.757(10) . ?
B25 B30 1.777(10) . ?
B26 H26A 1.1000 . ?
B26 B27 1.778(11) . ?
B26 B30 1.773(10) . ?
B27 H27 1.1000 . ?
B27 B28 1.774(11) . ?
B27 B30 1.768(10) . ?
B28 H28A 1.1000 . ?
B28 B29 1.762(10) . ?
B28 B30 1.771(10) . ?
B29 H29 1.1000 . ?
B29 B30 1.761(10) . ?
B30 H30A 1.1000 . ?
N4 H4A 0.8600 . ?
N4 C53 1.390(6) . ?
N4 C54 1.462(7) . ?
C52 H52 1.1000 . ?
C52 C53 1.704(7) . ?
C52 B31 1.692(9) . ?
C52 B34 1.737(9) . ?
C52 B35 1.702(9) . ?
C52 B39 1.681(9) . ?
C53 B31 1.736(8) . ?
C53 B32 1.703(7) . ?
C53 B33 1.706(8) . ?
C53 B34 1.725(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.517(8) . ?
C55 C56 1.380(11) . ?
C55 C68 1.416(10) . ?
C56 C57 1.445(11) . ?
C56 C61 1.431(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.351(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.387(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.346(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.431(11) . ?
C61 C62 1.385(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.377(9) . ?
C63 C64 1.403(9) . ?
C63 C68 1.455(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.334(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.434(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.354(12) . ?
C67 H67 0.9300 . ?
C67 C68 1.404(12) . ?
B31 H31A 1.1000 . ?
B31 B32 1.776(9) . ?
B31 B38 1.745(10) . ?
B31 B39 1.764(10) . ?
B32 H32A 1.1000 . ?
B32 B33 1.750(9) . ?
B32 B37 1.771(9) . ?
B32 B38 1.783(9) . ?
B33 H33A 1.1000 . ?
B33 B34 1.751(9) . ?
B33 B36 1.753(9) . ?
B33 B37 1.738(9) . ?
B34 H34 1.1000 . ?
B34 B35 1.780(9) . ?
B34 B36 1.768(9) . ?
B35 H35A 1.1000 . ?
B35 B36 1.762(10) . ?
B35 B39 1.753(10) . ?
B35 B40 1.770(10) . ?
B36 H36 1.1000 . ?
B36 B37 1.758(10) . ?
B36 B40 1.774(10) . ?
B37 H37 1.1000 . ?
B37 B38 1.779(10) . ?
B37 B40 1.778(10) . ?
B38 H38 1.1000 . ?
B38 B39 1.781(10) . ?
B38 B40 1.788(10) . ?
B39 H39 1.1000 . ?
B39 B40 1.758(10) . ?
B40 H40A 1.1000 . ?

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
C2 N1 H1 109.7 . . ?
C2 N1 C3 120.1(4) . . ?
C3 N1 H1 109.5 . . ?
C2 C1 H1A 122.1 . . ?
C2 C1 B3 59.5(3) . . ?
C2 C1 B7 109.0(5) . . ?
B3 C1 H1A 120.1 . . ?
B3 C1 B7 61.7(4) . . ?
B4 C1 H1A 119.7 . . ?
B4 C1 C2 60.5(4) . . ?
B4 C1 B3 110.5(5) . . ?
B4 C1 B7 111.6(6) . . ?
B4 C1 B8 61.7(5) . . ?
B7 C1 H1A 119.9 . . ?
B8 C1 H1A 119.5 . . ?
B8 C1 C2 109.7(6) . . ?
B8 C1 B3 111.7(5) . . ?
B8 C1 B7 61.7(5) . . ?
N1 C2 C1 120.9(5) . . ?
N1 C2 B1 118.0(5) . . ?
N1 C2 B2 122.8(5) . . ?
N1 C2 B3 121.5(4) . . ?
N1 C2 B4 117.6(5) . . ?
C1 C2 B3 61.1(4) . . ?
B1 C2 C1 109.8(5) . . ?
B1 C2 B2 62.2(4) . . ?
B1 C2 B3 112.9(4) . . ?
B1 C2 B4 62.2(4) . . ?
B2 C2 C1 109.0(4) . . ?
B2 C2 B3 61.3(4) . . ?
B2 C2 B4 111.0(4) . . ?
B4 C2 C1 58.7(4) . . ?
B4 C2 B3 110.2(5) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 111.9(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 119.7(6) . . ?
C17 C4 C3 119.4(7) . . ?
C17 C4 C5 120.7(6) . . ?
C4 C5 C10 118.4(6) . . ?
C6 C5 C4 123.2(7) . . ?
C6 C5 C10 118.4(7) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(8) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(9) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(9) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(8) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 117.8(7) . . ?
C11 C10 C5 119.8(7) . . ?
C11 C10 C9 122.4(7) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 121.7(6) . . ?
C11 C12 C17 119.7(6) . . ?
C17 C12 C13 118.5(7) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(7) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(8) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.6(7) . . ?
C17 C16 H16 118.7 . . ?
C4 C17 C12 119.5(7) . . ?
C4 C17 C16 123.4(7) . . ?
C16 C17 C12 117.2(7) . . ?
C2 B1 H1B 122.9 . . ?
C2 B1 B2 59.4(3) . . ?
C2 B1 B4 59.5(4) . . ?
C2 B1 B5 106.0(5) . . ?
C2 B1 B9 105.9(5) . . ?
B2 B1 H1B 122.6 . . ?
B2 B1 B4 106.7(5) . . ?
B2 B1 B5 58.7(4) . . ?
B2 B1 B9 106.5(5) . . ?
B4 B1 H1B 122.6 . . ?
B4 B1 B5 106.6(5) . . ?
B4 B1 B9 58.6(4) . . ?
B5 B1 H1B 122.6 . . ?
B5 B1 B9 60.3(4) . . ?
B9 B1 H1B 122.7 . . ?
C2 B2 B1 58.4(3) . . ?
C2 B2 H2 123.3 . . ?
C2 B2 B3 59.6(3) . . ?
C2 B2 B5 107.3(5) . . ?
C2 B2 B6 107.8(5) . . ?
B1 B2 H2 121.2 . . ?
B3 B2 B1 108.4(5) . . ?
B3 B2 H2 120.8 . . ?
B5 B2 B1 61.4(4) . . ?
B5 B2 H2 120.6 . . ?
B5 B2 B3 110.1(5) . . ?
B5 B2 B6 61.1(4) . . ?
B6 B2 B1 110.1(5) . . ?
B6 B2 H2 120.4 . . ?
B6 B2 B3 61.2(4) . . ?
C1 B3 B2 106.0(5) . . ?
C1 B3 H3 123.1 . . ?
C1 B3 B6 105.5(5) . . ?
C1 B3 B7 59.3(4) . . ?
C2 B3 C1 59.4(4) . . ?
C2 B3 B2 59.1(3) . . ?
C2 B3 H3 122.6 . . ?
C2 B3 B6 105.9(5) . . ?
C2 B3 B7 106.9(5) . . ?
B2 B3 H3 122.6 . . ?
B2 B3 B6 59.3(4) . . ?
B2 B3 B7 106.9(5) . . ?
B6 B3 H3 123.2 . . ?
B6 B3 B7 59.3(4) . . ?
B7 B3 H3 122.2 . . ?
C1 B4 C2 60.8(4) . . ?
C1 B4 B1 108.2(5) . . ?
C1 B4 H4 121.6 . . ?
C1 B4 B8 60.0(5) . . ?
C1 B4 B9 108.0(5) . . ?
C2 B4 B1 58.3(3) . . ?
C2 B4 H4 122.4 . . ?
C2 B4 B8 108.5(6) . . ?
C2 B4 B9 107.3(5) . . ?
B1 B4 H4 121.1 . . ?
B8 B4 B1 109.9(5) . . ?
B8 B4 H4 120.8 . . ?
B9 B4 B1 61.5(4) . . ?
B9 B4 H4 121.6 . . ?
B9 B4 B8 60.3(5) . . ?
B1 B5 H5 121.6 . . ?
B1 B5 B9 59.9(4) . . ?
B2 B5 B1 59.9(4) . . ?
B2 B5 H5 122.2 . . ?
B2 B5 B6 59.7(4) . . ?
B2 B5 B9 107.2(5) . . ?
B2 B5 B10 107.6(5) . . ?
B6 B5 B1 107.8(5) . . ?
B6 B5 H5 122.0 . . ?
B6 B5 B9 107.2(6) . . ?
B6 B5 B10 59.9(4) . . ?
B9 B5 H5 122.3 . . ?
B10 B5 B1 108.1(5) . . ?
B10 B5 H5 121.7 . . ?
B10 B5 B9 59.7(4) . . ?
B2 B6 B3 59.5(4) . . ?
B2 B6 B5 59.2(4) . . ?
B2 B6 H6A 122.3 . . ?
B2 B6 B7 108.3(5) . . ?
B2 B6 B10 107.6(5) . . ?
B3 B6 H6A 121.8 . . ?
B5 B6 B3 107.3(5) . . ?
B5 B6 H6A 121.9 . . ?
B5 B6 B10 60.4(4) . . ?
B7 B6 B3 60.7(4) . . ?
B7 B6 B5 108.5(6) . . ?
B7 B6 H6A 121.1 . . ?
B7 B6 B10 60.1(5) . . ?
B10 B6 B3 108.3(5) . . ?
B10 B6 H6A 121.6 . . ?
C1 B7 B3 59.0(4) . . ?
C1 B7 B6 105.8(5) . . ?
C1 B7 H7A 124.1 . . ?
C1 B7 B8 58.1(5) . . ?
C1 B7 B10 105.4(6) . . ?
B3 B7 H7A 122.0 . . ?
B6 B7 B3 59.9(4) . . ?
B6 B7 H7A 122.0 . . ?
B6 B7 B8 107.6(6) . . ?
B6 B7 B10 60.1(4) . . ?
B8 B7 B3 106.6(5) . . ?
B8 B7 H7A 122.4 . . ?
B10 B7 B3 107.6(5) . . ?
B10 B7 H7A 122.2 . . ?
B10 B7 B8 60.0(5) . . ?
C1 B8 B4 58.3(4) . . ?
C1 B8 B7 60.2(5) . . ?
C1 B8 H8A 123.2 . . ?
C1 B8 B9 106.2(6) . . ?
C1 B8 B10 107.1(6) . . ?
B4 B8 B7 107.6(6) . . ?
B4 B8 H8A 122.4 . . ?
B4 B8 B9 59.7(5) . . ?
B4 B8 B10 107.9(6) . . ?
B7 B8 H8A 121.2 . . ?
B9 B8 B7 108.6(6) . . ?
B9 B8 H8A 121.7 . . ?
B9 B8 B10 60.7(5) . . ?
B10 B8 B7 60.0(5) . . ?
B10 B8 H8A 121.6 . . ?
B1 B9 B5 59.8(4) . . ?
B1 B9 H9A 121.6 . . ?
B4 B9 B1 59.9(4) . . ?
B4 B9 B5 107.2(5) . . ?
B4 B9 B8 60.0(5) . . ?
B4 B9 H9A 122.1 . . ?
B4 B9 B10 107.8(6) . . ?
B5 B9 H9A 122.1 . . ?
B8 B9 B1 108.4(5) . . ?
B8 B9 B5 108.0(6) . . ?
B8 B9 H9A 121.3 . . ?
B8 B9 B10 60.4(5) . . ?
B10 B9 B1 108.0(5) . . ?
B10 B9 B5 59.8(4) . . ?
B10 B9 H9A 121.7 . . ?
B5 B10 H10 121.7 . . ?
B6 B10 B5 59.7(4) . . ?
B6 B10 B7 59.8(4) . . ?
B6 B10 B8 107.4(5) . . ?
B6 B10 B9 107.7(5) . . ?
B6 B10 H10 122.0 . . ?
B7 B10 B5 107.7(5) . . ?
B7 B10 B9 107.3(5) . . ?
B7 B10 H10 121.9 . . ?
B8 B10 B5 107.4(5) . . ?
B8 B10 B7 60.1(5) . . ?
B8 B10 B9 58.9(5) . . ?
B8 B10 H10 122.3 . . ?
B9 B10 B5 60.5(4) . . ?
B9 B10 H10 122.1 . . ?
C19 N2 H2A 110.1 . . ?
C19 N2 C20 120.0(4) . . ?
C20 N2 H2A 110.6 . . ?
C19 C18 H18 121.5 . . ?
B11 C18 H18 117.6 . . ?
B11 C18 C19 60.7(3) . . ?
B11 C18 B14 112.8(5) . . ?
B14 C18 H18 118.5 . . ?
B14 C18 C19 60.2(3) . . ?
B15 C18 H18 117.2 . . ?
B15 C18 C19 111.7(4) . . ?
B15 C18 B11 116.1(5) . . ?
B15 C18 B14 63.2(4) . . ?
B16 C18 H18 117.2 . . ?
B16 C18 C19 112.0(4) . . ?
B16 C18 B11 63.9(4) . . ?
B16 C18 B14 115.1(5) . . ?
B16 C18 B15 63.6(4) . . ?
N2 C19 C18 115.9(4) . . ?
N2 C19 B11 118.4(4) . . ?
N2 C19 B12 126.5(4) . . ?
N2 C19 B13 123.6(4) . . ?
N2 C19 B14 114.4(4) . . ?
C18 C19 B11 58.9(3) . . ?
B12 C19 C18 108.2(4) . . ?
B12 C19 B11 62.3(4) . . ?
B12 C19 B13 63.4(4) . . ?
B12 C19 B14 113.4(4) . . ?
B13 C19 C18 108.6(4) . . ?
B13 C19 B11 113.6(4) . . ?
B13 C19 B14 62.1(4) . . ?
B14 C19 C18 59.6(3) . . ?
B14 C19 B11 110.8(4) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 C21 110.7(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C22 C21 C20 118.7(6) . . ?
C34 C21 C20 119.8(7) . . ?
C34 C21 C22 121.4(6) . . ?
C21 C22 C27 119.5(8) . . ?
C23 C22 C21 123.6(6) . . ?
C23 C22 C27 116.9(8) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.5(8) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(11) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.9(11) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C22 117.4(9) . . ?
C28 C27 C22 117.5(8) . . ?
C28 C27 C26 125.1(9) . . ?
C27 C28 H28 118.2 . . ?
C29 C28 C27 123.6(7) . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C30 124.0(10) . . ?
C28 C29 C34 120.1(8) . . ?
C34 C29 C30 115.8(11) . . ?
C29 C30 H30 117.7 . . ?
C31 C30 C29 124.6(14) . . ?
C31 C30 H30 117.7 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(13) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(14) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(11) . . ?
C34 C33 H33 119.7 . . ?
C21 C34 C29 117.7(8) . . ?
C21 C34 C33 123.6(7) . . ?
C33 C34 C29 118.7(8) . . ?
C18 B11 C19 60.5(3) . . ?
C18 B11 H11A 123.9 . . ?
C18 B11 B12 106.1(4) . . ?
C18 B11 B16 57.2(4) . . ?
C18 B11 B17 104.1(5) . . ?
C19 B11 H11A 122.9 . . ?
C19 B11 B12 58.1(3) . . ?
C19 B11 B16 106.6(4) . . ?
C19 B11 B17 105.4(5) . . ?
B12 B11 H11A 121.9 . . ?
B12 B11 B16 108.3(5) . . ?
B16 B11 H11A 122.2 . . ?
B17 B11 H11A 123.3 . . ?
B17 B11 B12 60.2(4) . . ?
B17 B11 B16 59.9(4) . . ?
C19 B12 B11 59.6(3) . . ?
C19 B12 H12 123.8 . . ?
C19 B12 B13 58.5(3) . . ?
C19 B12 B17 106.1(5) . . ?
C19 B12 B18 105.1(5) . . ?
B11 B12 H12 121.8 . . ?
B11 B12 B13 107.6(5) . . ?
B11 B12 B17 59.7(4) . . ?
B11 B12 B18 107.2(5) . . ?
B13 B12 H12 121.9 . . ?
B17 B12 H12 122.0 . . ?
B17 B12 B13 107.8(5) . . ?
B18 B12 H12 122.7 . . ?
B18 B12 B13 59.7(4) . . ?
B18 B12 B17 60.0(4) . . ?
C19 B13 B12 58.1(3) . . ?
C19 B13 H13A 124.0 . . ?
C19 B13 B14 59.4(3) . . ?
C19 B13 B18 104.8(5) . . ?
C19 B13 B19 106.1(5) . . ?
B12 B13 H13A 122.1 . . ?
B14 B13 B12 106.9(5) . . ?
B14 B13 H13A 122.2 . . ?
B14 B13 B18 107.1(5) . . ?
B18 B13 B12 59.7(4) . . ?
B18 B13 H13A 122.6 . . ?
B19 B13 B12 108.3(5) . . ?
B19 B13 H13A 121.6 . . ?
B19 B13 B14 59.6(4) . . ?
B19 B13 B18 60.4(4) . . ?
C18 B14 C19 60.2(3) . . ?
C18 B14 B13 106.2(4) . . ?
C18 B14 H14A 123.9 . . ?
C18 B14 B15 57.6(3) . . ?
C18 B14 B19 104.7(5) . . ?
C19 B14 B13 58.5(3) . . ?
C19 B14 H14A 122.6 . . ?
C19 B14 B15 107.2(4) . . ?
C19 B14 B19 105.8(4) . . ?
B13 B14 H14A 121.8 . . ?
B13 B14 B15 109.0(5) . . ?
B15 B14 H14A 121.5 . . ?
B19 B14 B13 60.0(4) . . ?
B19 B14 H14A 123.0 . . ?
B19 B14 B15 60.7(4) . . ?
C18 B15 B14 59.2(3) . . ?
C18 B15 H15A 125.0 . . ?
C18 B15 B16 57.7(3) . . ?
C18 B15 B19 104.5(5) . . ?
C18 B15 B20 104.0(5) . . ?
B14 B15 H15A 122.1 . . ?
B14 B15 B19 58.9(4) . . ?
B14 B15 B20 107.2(5) . . ?
B16 B15 B14 107.1(4) . . ?
B16 B15 H15A 122.0 . . ?
B16 B15 B19 107.9(5) . . ?
B16 B15 B20 59.8(4) . . ?
B19 B15 H15A 122.4 . . ?
B20 B15 H15A 122.5 . . ?
B20 B15 B19 60.6(4) . . ?
C18 B16 B11 58.9(3) . . ?
C18 B16 B15 58.7(4) . . ?
C18 B16 H16A 124.4 . . ?
C18 B16 B17 105.2(5) . . ?
C18 B16 B20 105.4(5) . . ?
B11 B16 H16A 121.7 . . ?
B15 B16 B11 108.1(5) . . ?
B15 B16 H16A 121.1 . . ?
B15 B16 B17 108.8(5) . . ?
B15 B16 B20 60.6(4) . . ?
B17 B16 B11 59.7(4) . . ?
B17 B16 H16A 122.1 . . ?
B20 B16 B11 108.0(5) . . ?
B20 B16 H16A 121.9 . . ?
B20 B16 B17 60.4(4) . . ?
B11 B17 B12 60.1(4) . . ?
B11 B17 B16 60.4(4) . . ?
B11 B17 H17 121.7 . . ?
B11 B17 B18 107.6(5) . . ?
B11 B17 B20 108.1(5) . . ?
B12 B17 H17 121.3 . . ?
B12 B17 B20 108.3(5) . . ?
B16 B17 B12 108.5(5) . . ?
B16 B17 H17 121.7 . . ?
B16 B17 B18 107.4(5) . . ?
B16 B17 B20 59.8(4) . . ?
B18 B17 B12 60.0(4) . . ?
B18 B17 H17 122.2 . . ?
B18 B17 B20 59.8(4) . . ?
B20 B17 H17 121.7 . . ?
B12 B18 B17 60.1(4) . . ?
B12 B18 H18A 121.4 . . ?
B12 B18 B19 108.2(5) . . ?
B13 B18 B12 60.6(4) . . ?
B13 B18 B17 108.7(5) . . ?
B13 B18 H18A 121.4 . . ?
B13 B18 B19 59.5(4) . . ?
B17 B18 H18A 121.4 . . ?
B17 B18 B19 108.6(5) . . ?
B19 B18 H18A 121.6 . . ?
B20 B18 B12 108.8(5) . . ?
B20 B18 B13 108.9(5) . . ?
B20 B18 B17 60.3(4) . . ?
B20 B18 H18A 120.9 . . ?
B20 B18 B19 60.9(4) . . ?
B13 B19 B15 109.0(5) . . ?
B13 B19 B18 60.1(4) . . ?
B13 B19 H19 121.0 . . ?
B13 B19 B20 108.1(5) . . ?
B14 B19 B13 60.4(4) . . ?
B14 B19 B15 60.3(4) . . ?
B14 B19 B18 107.5(5) . . ?
B14 B19 H19 121.8 . . ?
B14 B19 B20 107.5(5) . . ?
B15 B19 H19 121.6 . . ?
B15 B19 B20 59.6(4) . . ?
B18 B19 B15 107.2(5) . . ?
B18 B19 H19 122.4 . . ?
B18 B19 B20 59.3(4) . . ?
B20 B19 H19 122.2 . . ?
B15 B20 B19 59.9(4) . . ?
B15 B20 H20 121.9 . . ?
B16 B20 B15 59.6(4) . . ?
B16 B20 B17 59.9(4) . . ?
B16 B20 B18 107.7(5) . . ?
B16 B20 B19 107.2(5) . . ?
B16 B20 H20 122.1 . . ?
B17 B20 B15 107.6(5) . . ?
B17 B20 B19 107.5(5) . . ?
B17 B20 H20 121.9 . . ?
B18 B20 B15 107.8(5) . . ?
B18 B20 B17 60.0(4) . . ?
B18 B20 B19 59.8(4) . . ?
B18 B20 H20 121.8 . . ?
B19 B20 H20 122.2 . . ?
C36 N3 H3C 110.2 . . ?
C36 N3 C37 119.7(4) . . ?
C37 N3 H3C 110.1 . . ?
C36 C35 H35 121.0 . . ?
C36 C35 B22 60.8(3) . . ?
B21 C35 H35 117.3 . . ?
B21 C35 C36 61.2(3) . . ?
B21 C35 B22 114.1(5) . . ?
B22 C35 H35 117.7 . . ?
B28 C35 H35 117.6 . . ?
B28 C35 C36 111.9(4) . . ?
B28 C35 B21 115.7(5) . . ?
B28 C35 B22 63.5(4) . . ?
B28 C35 B29 62.9(4) . . ?
B29 C35 H35 117.5 . . ?
B29 C35 C36 112.2(4) . . ?
B29 C35 B21 63.7(4) . . ?
B29 C35 B22 115.4(5) . . ?
N3 C36 C35 116.8(4) . . ?
N3 C36 B21 113.7(4) . . ?
N3 C36 B22 119.2(4) . . ?
N3 C36 B23 126.4(4) . . ?
N3 C36 B24 122.6(4) . . ?
C35 C36 B21 59.3(3) . . ?
C35 C36 B22 60.0(3) . . ?
C35 C36 B23 108.7(4) . . ?
C35 C36 B24 108.2(4) . . ?
B22 C36 B21 111.7(4) . . ?
B23 C36 B21 113.0(4) . . ?
B23 C36 B22 62.7(4) . . ?
B24 C36 B21 62.4(4) . . ?
B24 C36 B22 113.4(4) . . ?
B24 C36 B23 62.2(4) . . ?
N3 C37 H37A 109.7 . . ?
N3 C37 H37B 109.7 . . ?
N3 C37 C38 109.7(4) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C39 C38 C37 120.5(5) . . ?
C51 C38 C37 119.3(6) . . ?
C51 C38 C39 120.2(6) . . ?
C38 C39 C40 123.0(6) . . ?
C38 C39 C44 121.0(6) . . ?
C40 C39 C44 116.0(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(7) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 118.4 . . ?
C40 C41 C42 123.2(8) . . ?
C42 C41 H41 118.4 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(9) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(8) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.6(7) . . ?
C45 C44 C39 118.2(7) . . ?
C45 C44 C43 121.2(7) . . ?
C44 C45 H45 118.2 . . ?
C44 C45 C46 123.5(6) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C47 123.1(7) . . ?
C45 C46 C51 118.7(6) . . ?
C47 C46 C51 118.1(8) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.7(9) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(8) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(9) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.7(8) . . ?
C51 C50 H50 119.6 . . ?
C38 C51 C46 118.3(7) . . ?
C38 C51 C50 123.5(6) . . ?
C50 C51 C46 118.1(7) . . ?
C35 B21 C36 59.5(3) . . ?
C35 B21 H21 124.2 . . ?
C35 B21 B24 105.0(4) . . ?
C35 B21 B25 104.1(4) . . ?
C35 B21 B29 58.1(3) . . ?
C36 B21 H21 123.0 . . ?
C36 B21 B24 58.0(3) . . ?
C36 B21 B25 105.4(4) . . ?
C36 B21 B29 106.4(4) . . ?
B24 B21 H21 122.6 . . ?
B24 B21 B25 60.2(4) . . ?
B24 B21 B29 107.3(5) . . ?
B25 B21 H21 123.3 . . ?
B25 B21 B29 59.2(4) . . ?
B29 B21 H21 122.3 . . ?
C35 B22 C36 59.2(3) . . ?
C35 B22 H22 124.6 . . ?
C35 B22 B23 104.7(4) . . ?
C35 B22 B27 103.5(5) . . ?
C35 B22 B28 57.6(4) . . ?
C36 B22 H22 123.2 . . ?
C36 B22 B23 58.3(3) . . ?
C36 B22 B27 105.0(5) . . ?
C36 B22 B28 106.0(4) . . ?
B23 B22 H22 122.7 . . ?
B23 B22 B27 59.6(4) . . ?
B27 B22 H22 123.7 . . ?
B28 B22 H22 122.4 . . ?
B28 B22 B23 107.2(5) . . ?
B28 B22 B27 59.5(4) . . ?
C36 B23 B22 59.0(3) . . ?
C36 B23 H23A 123.9 . . ?
C36 B23 B24 58.5(3) . . ?
C36 B23 B26 105.9(5) . . ?
C36 B23 B27 106.1(5) . . ?
B22 B23 H23A 121.6 . . ?
B24 B23 B22 107.4(5) . . ?
B24 B23 H23A 121.9 . . ?
B24 B23 B26 60.2(4) . . ?
B24 B23 B27 108.1(5) . . ?
B26 B23 B22 108.3(5) . . ?
B26 B23 H23A 121.8 . . ?
B26 B23 B27 60.2(4) . . ?
B27 B23 B22 60.4(4) . . ?
B27 B23 H23A 121.8 . . ?
C36 B24 B21 59.6(3) . . ?
C36 B24 B23 59.3(3) . . ?
C36 B24 H24A 123.3 . . ?
C36 B24 B25 106.5(4) . . ?
C36 B24 B26 106.4(5) . . ?
B21 B24 H24A 121.4 . . ?
B21 B24 B25 60.0(4) . . ?
B23 B24 B21 108.4(4) . . ?
B23 B24 H24A 121.4 . . ?
B23 B24 B25 108.4(5) . . ?
B23 B24 B26 60.1(4) . . ?
B25 B24 H24A 121.9 . . ?
B26 B24 B21 108.3(5) . . ?
B26 B24 H24A 121.9 . . ?
B26 B24 B25 60.2(4) . . ?
B21 B25 B24 59.8(4) . . ?
B21 B25 H25A 121.5 . . ?
B21 B25 B26 107.7(5) . . ?
B21 B25 B30 108.0(5) . . ?
B24 B25 H25A 122.0 . . ?
B24 B25 B26 59.6(4) . . ?
B26 B25 H25A 122.0 . . ?
B29 B25 B21 60.7(4) . . ?
B29 B25 B24 108.2(4) . . ?
B29 B25 H25A 121.4 . . ?
B29 B25 B26 107.9(5) . . ?
B29 B25 B30 59.8(4) . . ?
B30 B25 B24 107.4(5) . . ?
B30 B25 H25A 122.0 . . ?
B30 B25 B26 59.8(4) . . ?
B23 B26 B24 59.6(4) . . ?
B23 B26 B25 107.9(5) . . ?
B23 B26 H26A 121.7 . . ?
B23 B26 B27 60.2(4) . . ?
B23 B26 B30 108.1(5) . . ?
B24 B26 B25 60.1(4) . . ?
B24 B26 H26A 121.9 . . ?
B24 B26 B27 107.7(5) . . ?
B24 B26 B30 108.0(5) . . ?
B25 B26 H26A 121.7 . . ?
B27 B26 B25 107.7(5) . . ?
B27 B26 H26A 122.0 . . ?
B30 B26 B25 60.0(4) . . ?
B30 B26 H26A 121.7 . . ?
B30 B26 B27 59.7(4) . . ?
B22 B27 H27 121.8 . . ?
B23 B27 B22 60.0(4) . . ?
B23 B27 H27 121.8 . . ?
B26 B27 B22 107.6(5) . . ?
B26 B27 B23 59.6(4) . . ?
B26 B27 H27 122.0 . . ?
B28 B27 B22 60.0(4) . . ?
B28 B27 B23 108.0(5) . . ?
B28 B27 B26 107.8(5) . . ?
B28 B27 H27 121.7 . . ?
B30 B27 B22 108.0(5) . . ?
B30 B27 B23 107.8(5) . . ?
B30 B27 B26 60.0(4) . . ?
B30 B27 H27 121.7 . . ?
B30 B27 B28 60.0(4) . . ?
C35 B28 B22 58.9(3) . . ?
C35 B28 B27 105.2(5) . . ?
C35 B28 H28A 124.6 . . ?
C35 B28 B29 58.7(4) . . ?
C35 B28 B30 104.7(5) . . ?
B22 B28 H28A 121.1 . . ?
B27 B28 B22 60.5(4) . . ?
B27 B28 H28A 122.2 . . ?
B29 B28 B22 108.2(5) . . ?
B29 B28 B27 107.9(5) . . ?
B29 B28 H28A 121.6 . . ?
B29 B28 B30 59.8(4) . . ?
B30 B28 B22 108.2(5) . . ?
B30 B28 B27 59.8(4) . . ?
B30 B28 H28A 122.5 . . ?
C35 B29 B21 58.2(3) . . ?
C35 B29 B25 104.9(5) . . ?
C35 B29 B28 58.4(3) . . ?
C35 B29 H29 125.1 . . ?
C35 B29 B30 104.9(5) . . ?
B21 B29 H29 121.8 . . ?
B25 B29 B21 60.2(4) . . ?
B25 B29 B28 108.8(5) . . ?
B25 B29 H29 121.8 . . ?
B25 B29 B30 60.7(4) . . ?
B28 B29 B21 107.4(4) . . ?
B28 B29 H29 121.5 . . ?
B30 B29 B21 108.3(5) . . ?
B30 B29 B28 60.4(4) . . ?
B30 B29 H29 121.9 . . ?
B25 B30 H30A 121.9 . . ?
B26 B30 B25 60.2(4) . . ?
B26 B30 H30A 121.5 . . ?
B27 B30 B25 108.3(5) . . ?
B27 B30 B26 60.3(4) . . ?
B27 B30 B28 60.2(4) . . ?
B27 B30 H30A 121.3 . . ?
B28 B30 B25 107.5(5) . . ?
B28 B30 B26 108.2(5) . . ?
B28 B30 H30A 121.9 . . ?
B29 B30 B25 59.6(4) . . ?
B29 B30 B26 108.0(5) . . ?
B29 B30 B27 108.2(5) . . ?
B29 B30 B28 59.9(4) . . ?
B29 B30 H30A 121.8 . . ?
C53 N4 H4A 119.8 . . ?
C53 N4 C54 120.5(4) . . ?
C54 N4 H4A 119.8 . . ?
C53 C52 H52 120.9 . . ?
C53 C52 B34 60.2(3) . . ?
B31 C52 H52 118.1 . . ?
B31 C52 C53 61.5(3) . . ?
B31 C52 B34 112.6(4) . . ?
B31 C52 B35 113.9(5) . . ?
B34 C52 H52 119.0 . . ?
B35 C52 H52 118.8 . . ?
B35 C52 C53 110.7(4) . . ?
B35 C52 B34 62.3(4) . . ?
B39 C52 H52 118.0 . . ?
B39 C52 C53 112.0(5) . . ?
B39 C52 B31 63.1(4) . . ?
B39 C52 B34 113.7(5) . . ?
B39 C52 B35 62.4(4) . . ?
N4 C53 C52 119.1(4) . . ?
N4 C53 B31 121.2(4) . . ?
N4 C53 B32 123.9(4) . . ?
N4 C53 B33 121.7(5) . . ?
N4 C53 B34 115.3(4) . . ?
C52 C53 B31 58.9(3) . . ?
C52 C53 B33 108.3(4) . . ?
C52 C53 B34 60.9(3) . . ?
B32 C53 C52 108.8(4) . . ?
B32 C53 B31 62.2(4) . . ?
B32 C53 B33 61.8(3) . . ?
B32 C53 B34 112.5(4) . . ?
B33 C53 B31 111.2(4) . . ?
B33 C53 B34 61.4(3) . . ?
B34 C53 B31 111.0(4) . . ?
N4 C54 H54A 109.6 . . ?
N4 C54 H54B 109.6 . . ?
N4 C54 C55 110.3(5) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C56 C55 C54 120.2(7) . . ?
C56 C55 C68 121.0(6) . . ?
C68 C55 C54 118.7(8) . . ?
C55 C56 C57 123.3(7) . . ?
C55 C56 C61 120.8(6) . . ?
C61 C56 C57 115.8(8) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.8(9) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(9) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(11) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(9) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 C60 119.6(7) . . ?
C62 C61 C56 118.1(7) . . ?
C62 C61 C60 122.4(7) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 123.1(6) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 122.4(6) . . ?
C62 C63 C68 119.1(6) . . ?
C64 C63 C68 118.6(7) . . ?
C63 C64 H64 118.5 . . ?
C65 C64 C63 123.0(7) . . ?
C65 C64 H64 118.5 . . ?
C64 C65 H65 120.6 . . ?
C64 C65 C66 118.9(8) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.3(9) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 118.8 . . ?
C66 C67 C68 122.4(8) . . ?
C68 C67 H67 118.8 . . ?
C55 C68 C63 118.0(7) . . ?
C67 C68 C55 125.1(7) . . ?
C67 C68 C63 116.8(7) . . ?
C52 B31 C53 59.6(3) . . ?
C52 B31 H31A 123.6 . . ?
C52 B31 B32 105.9(4) . . ?
C52 B31 B38 106.1(5) . . ?
C52 B31 B39 58.1(4) . . ?
C53 B31 H31A 123.3 . . ?
C53 B31 B32 58.0(3) . . ?
C53 B31 B38 106.3(4) . . ?
C53 B31 B39 106.6(5) . . ?
B32 B31 H31A 121.9 . . ?
B38 B31 H31A 121.8 . . ?
B38 B31 B32 60.8(4) . . ?
B38 B31 B39 61.0(4) . . ?
B39 B31 H31A 121.5 . . ?
B39 B31 B32 109.0(5) . . ?
C53 B32 B31 59.8(3) . . ?
C53 B32 H32A 123.0 . . ?
C53 B32 B33 59.2(3) . . ?
C53 B32 B37 105.7(4) . . ?
C53 B32 B38 106.1(4) . . ?
B31 B32 H32A 122.3 . . ?
B31 B32 B38 58.7(4) . . ?
B33 B32 B31 107.4(4) . . ?
B33 B32 H32A 122.1 . . ?
B33 B32 B37 59.2(4) . . ?
B33 B32 B38 107.4(4) . . ?
B37 B32 B31 106.5(4) . . ?
B37 B32 H32A 122.8 . . ?
B37 B32 B38 60.1(4) . . ?
B38 B32 H32A 122.4 . . ?
C53 B33 B32 59.0(3) . . ?
C53 B33 H33A 123.2 . . ?
C53 B33 B34 59.8(3) . . ?
C53 B33 B36 107.3(5) . . ?
C53 B33 B37 106.9(5) . . ?
B32 B33 H33A 120.8 . . ?
B32 B33 B34 109.0(5) . . ?
B32 B33 B36 109.6(5) . . ?
B34 B33 H33A 120.8 . . ?
B34 B33 B36 60.6(4) . . ?
B36 B33 H33A 121.2 . . ?
B37 B33 B32 61.0(4) . . ?
B37 B33 H33A 121.3 . . ?
B37 B33 B34 109.2(5) . . ?
B37 B33 B36 60.5(4) . . ?
C52 B34 B33 104.8(4) . . ?
C52 B34 H34 124.6 . . ?
C52 B34 B35 57.9(4) . . ?
C52 B34 B36 104.0(5) . . ?
C53 B34 C52 59.0(3) . . ?
C53 B34 B33 58.8(3) . . ?
C53 B34 H34 122.9 . . ?
C53 B34 B35 106.1(4) . . ?
C53 B34 B36 105.7(4) . . ?
B33 B34 H34 122.6 . . ?
B33 B34 B35 107.2(4) . . ?
B33 B34 B36 59.7(4) . . ?
B35 B34 H34 122.4 . . ?
B36 B34 H34 123.2 . . ?
B36 B34 B35 59.5(4) . . ?
C52 B35 B34 59.8(4) . . ?
C52 B35 H35A 124.2 . . ?
C52 B35 B36 105.7(4) . . ?
C52 B35 B39 58.2(4) . . ?
C52 B35 B40 104.9(5) . . ?
B34 B35 H35A 121.1 . . ?
B36 B35 B34 59.9(4) . . ?
B36 B35 H35A 122.0 . . ?
B36 B35 B40 60.3(4) . . ?
B39 B35 B34 108.2(5) . . ?
B39 B35 H35A 121.8 . . ?
B39 B35 B36 108.1(5) . . ?
B39 B35 B40 59.9(4) . . ?
B40 B35 B34 108.2(5) . . ?
B40 B35 H35A 122.3 . . ?
B33 B36 B34 59.7(4) . . ?
B33 B36 B35 107.9(4) . . ?
B33 B36 H36 122.2 . . ?
B33 B36 B37 59.4(4) . . ?
B33 B36 B40 107.9(5) . . ?
B34 B36 H36 121.6 . . ?
B34 B36 B40 108.6(5) . . ?
B35 B36 B34 60.5(4) . . ?
B35 B36 H36 121.4 . . ?
B35 B36 B40 60.1(4) . . ?
B37 B36 B34 107.6(4) . . ?
B37 B36 B35 108.2(5) . . ?
B37 B36 H36 121.9 . . ?
B37 B36 B40 60.4(4) . . ?
B40 B36 H36 121.3 . . ?
B32 B37 H37 121.4 . . ?
B32 B37 B38 60.3(4) . . ?
B32 B37 B40 108.8(5) . . ?
B33 B37 B32 59.8(3) . . ?
B33 B37 B36 60.2(4) . . ?
B33 B37 H37 121.8 . . ?
B33 B37 B38 108.0(5) . . ?
B33 B37 B40 108.4(5) . . ?
B36 B37 B32 108.4(4) . . ?
B36 B37 H37 121.5 . . ?
B36 B37 B38 108.4(5) . . ?
B36 B37 B40 60.2(4) . . ?
B38 B37 H37 121.5 . . ?
B40 B37 H37 121.2 . . ?
B40 B37 B38 60.4(4) . . ?
B31 B38 B32 60.4(4) . . ?
B31 B38 B37 107.5(5) . . ?
B31 B38 H38 121.7 . . ?
B31 B38 B39 60.0(4) . . ?
B31 B38 B40 107.4(5) . . ?
B32 B38 H38 121.5 . . ?
B32 B38 B40 107.8(5) . . ?
B37 B38 B32 59.6(4) . . ?
B37 B38 H38 122.5 . . ?
B37 B38 B39 106.6(5) . . ?
B37 B38 B40 59.8(4) . . ?
B39 B38 B32 108.0(5) . . ?
B39 B38 H38 122.4 . . ?
B39 B38 B40 59.0(4) . . ?
B40 B38 H38 122.2 . . ?
C52 B39 B31 58.8(4) . . ?
C52 B39 B35 59.4(4) . . ?
C52 B39 B38 105.1(5) . . ?
C52 B39 H39 123.9 . . ?
C52 B39 B40 106.4(5) . . ?
B31 B39 B38 59.0(4) . . ?
B31 B39 H39 122.1 . . ?
B35 B39 B31 108.0(5) . . ?
B35 B39 B38 108.7(5) . . ?
B35 B39 H39 121.0 . . ?
B35 B39 B40 60.6(4) . . ?
B38 B39 H39 122.4 . . ?
B40 B39 B31 107.9(5) . . ?
B40 B39 B38 60.7(4) . . ?
B40 B39 H39 121.5 . . ?
B35 B40 B36 59.6(4) . . ?
B35 B40 B37 106.9(5) . . ?
B35 B40 B38 107.6(5) . . ?
B35 B40 H40A 122.3 . . ?
B36 B40 B37 59.3(4) . . ?
B36 B40 B38 107.3(5) . . ?
B36 B40 H40A 122.3 . . ?
B37 B40 B38 59.9(4) . . ?
B37 B40 H40A 122.2 . . ?
B38 B40 H40A 121.8 . . ?
B39 B40 B35 59.6(4) . . ?
B39 B40 B36 107.3(5) . . ?
B39 B40 B37 107.7(5) . . ?
B39 B40 B38 60.3(4) . . ?
B39 B40 H40A 121.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.765
