# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_12067
_database_code_depnum_ccdc_archive 'CCDC 2213210'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-10-16 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C S2), C54 H72 B3 N3 O6'
_chemical_formula_sum            'C57 H72 B3 N3 O6 S6'
_chemical_formula_weight         1119.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2571(3)
_cell_length_b                   23.3294(7)
_cell_length_c                   23.0523(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.593(3)
_cell_angle_gamma                90
_cell_volume                     6014.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15445
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3530
_cell_measurement_theta_min      2.7460
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.634
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 118.00   0.50    0.50    --   42.30  77.00-150.00   56
  2  ω    -29.00  86.00   0.50    0.50    --   42.30 -82.00 120.00  230
  3  ω     81.00 132.00   0.50    0.50    --   42.30  77.00-180.00  102
  4  ω    -33.00  -1.00   0.50    0.50    --   42.30 -82.00 -60.00   64
  5  ω     30.00  67.00   0.50    0.50    --   42.30 -82.00 -60.00   74
  6  ω     94.00 131.00   0.50    0.50    --   42.30  77.00  30.00   74
  7  ω     89.00 114.00   0.50    0.50    --   42.30  77.00 -30.00   50
  8  ω     12.00 142.00   0.50    0.70    --  101.60 -82.00-150.00  260
  9  ω     79.00 191.00   0.50    0.70    --  101.60  77.00-120.00  224
 10  ω     71.00 189.00   0.50    0.70    --  101.60  38.00   0.00  236
 11  ω    107.00 133.00   0.50    0.70    --  101.60  50.00  30.00   52
 12  ω     74.00 100.00   0.50    0.70    --  101.60  50.00  30.00   52
 13  ω    131.00 167.00   0.50    0.70    --  101.60  82.00   0.00   72
 14  ω     40.00  99.00   0.50    0.70    --  101.60 -50.00 120.00  118
 15  ω     77.00 185.00   0.50    0.70    --  101.60  63.00 -60.00  216
 16  ω     82.00 149.00   0.50    0.70    --  101.60 -38.00-120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0728588000
_diffrn_orient_matrix_UB_12      0.0484502000
_diffrn_orient_matrix_UB_13      -0.0244075000
_diffrn_orient_matrix_UB_21      -0.1037587000
_diffrn_orient_matrix_UB_22      0.0115336000
_diffrn_orient_matrix_UB_23      -0.0481761000
_diffrn_orient_matrix_UB_31      -0.0537936000
_diffrn_orient_matrix_UB_32      0.0433764000
_diffrn_orient_matrix_UB_33      0.0401263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9062
_reflns_number_total             11485
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11485
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      1.055
_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)+(0.1396P)²+20.4401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3013
_refine_ls_wR_factor_ref         0.3094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C35 \\sim C36-C62
 with sigma of 0.02
 C36-C37 \\sim C36-C57
 with sigma of 0.02
 C46-C45 \\sim C46-C61
 with sigma of 0.02
 C36-C38 \\sim C36-C0
 with sigma of 0.02
 C46-C48 \\sim C46-C60
 with sigma of 0.02
 C46-C44 \\sim C46-C15
 with sigma of 0.02
 C25-C28 \\sim C25-C59
 with sigma of 0.02
 C25-C26 \\sim C25-C58
 with sigma of 0.02
 C25-C27 \\sim C25-C63
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15 \\sim C46 \\sim C60 \\sim C61: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
C44 \\sim C45 \\sim C46 \\sim C48: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
C0 \\sim C57 \\sim C36 \\sim C62: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
C25 \\sim C63 \\sim C58 \\sim C59: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
4. Rigid body (RIGU) restrains
 C0, C57, C36, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C44, C45, C46, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C15, C46, C60, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C25, C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C25, C63, C58, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(3)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C2(H2A), C4(H4), C14(H14), C16(H16), C22(H22), C24(H24)
6.b Idealised Me refined as rotating group:
 C0(H0A,H0B,H0C), C57(H57A,H57B,H57C), C15(H15A,H15B,H15C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C63(H63A,H63B,H63C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16637(15) 0.30236(8) 0.43020(8) 0.0694(5) Uani 1 1 d . . . . .
S2 S 0.43285(16) 0.29201(8) 0.47708(9) 0.0752(5) Uani 1 1 d . . . . .
C01G C 0.2987(5) 0.2974(2) 0.4539(2) 0.0515(13) Uani 1 1 d . . . . .
S6 S 1.28139(19) 0.23531(11) 0.59975(10) 0.0912(6) Uani 1 1 d . . . . .
S5 S 1.01090(17) 0.24548(11) 0.57037(8) 0.0867(6) Uani 1 1 d . . . . .
C55 C 1.1454(6) 0.2403(3) 0.5857(3) 0.0624(15) Uani 1 1 d . . . . .
S4 S 0.40635(17) 0.12148(8) 0.50284(8) 0.0744(5) Uani 1 1 d . . . . .
S3 S 0.13735(18) 0.13350(9) 0.46295(9) 0.0804(5) Uani 1 1 d . . . . .
C56 C 0.2707(6) 0.1280(2) 0.4832(2) 0.0542(14) Uani 1 1 d . . . . .
O1 O 0.8306(3) 0.49851(13) 0.41785(15) 0.0457(8) Uani 1 1 d . . . . .
O2 O 0.9185(4) 0.50694(14) 0.33403(15) 0.0518(9) Uani 1 1 d . . . . .
O3 O 0.8528(3) 0.08355(13) 0.40179(13) 0.0371(7) Uani 1 1 d . . . . .
O4 O 0.7965(3) -0.00492(13) 0.43171(14) 0.0369(7) Uani 1 1 d . . . . .
O5 O 0.5388(3) 0.27742(14) 0.72952(14) 0.0425(8) Uani 1 1 d . . . . .
O6 O 0.4739(3) 0.35955(13) 0.76963(13) 0.0387(7) Uani 1 1 d . . . . .
N1 N 0.7831(3) 0.38658(15) 0.46016(15) 0.0322(8) Uani 1 1 d . . . . .
H1 H 0.771815 0.421397 0.470494 0.039 Uiso 1 1 calc R U . . .
N2 N 0.7885(3) 0.18230(15) 0.46401(15) 0.0311(8) Uani 1 1 d . . . . .
H2 H 0.821166 0.175367 0.432792 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6334(3) 0.28699(15) 0.61718(15) 0.0305(7) Uani 1 1 d . . . . .
H3 H 0.613162 0.259307 0.638657 0.037 Uiso 1 1 calc R U . . .
C0 C 0.8553(12) 0.3076(6) 0.2095(5) 0.0509(9) Uani 0.420(6) 1 d D U P A 2
H0A H 0.866177 0.347730 0.202309 0.076 Uiso 0.420(6) 1 calc R U P A 2
H0B H 0.776460 0.301381 0.220308 0.076 Uiso 0.420(6) 1 calc R U P A 2
H0C H 0.864807 0.286281 0.174719 0.076 Uiso 0.420(6) 1 calc R U P A 2
C1 C 0.8713(4) 0.4050(2) 0.36727(19) 0.0359(10) Uani 1 1 d . . . . .
C57 C 0.9302(13) 0.2223(5) 0.2585(6) 0.0512(9) Uani 0.420(6) 1 d D U P A 2
H57A H 0.951482 0.207451 0.222269 0.077 Uiso 0.420(6) 1 calc R U P A 2
H57B H 0.847215 0.214662 0.261291 0.077 Uiso 0.420(6) 1 calc R U P A 2
H57C H 0.978186 0.204185 0.290444 0.077 Uiso 0.420(6) 1 calc R U P A 2
C2 C 0.9111(4) 0.37533(19) 0.32046(18) 0.0341(9) Uani 1 1 d . . . . .
H2A H 0.937875 0.396761 0.290520 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9133(4) 0.3157(2) 0.31562(18) 0.0347(9) Uani 1 1 d . . . . .
C4 C 0.8767(4) 0.28344(17) 0.36055(18) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.880126 0.243658 0.358827 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8343(4) 0.31015(18) 0.40889(17) 0.0293(8) Uani 1 1 d . . . . .
C6 C 0.8310(4) 0.37045(18) 0.41049(17) 0.0307(9) Uani 1 1 d . . . . .
C7 C 0.7870(4) 0.28993(18) 0.46039(18) 0.0314(9) Uani 1 1 d . . . . .
C8 C 0.7654(4) 0.23601(17) 0.48504(17) 0.0284(8) Uani 1 1 d . . . . .
C9 C 0.7158(4) 0.23031(18) 0.53768(18) 0.0302(9) Uani 1 1 d . . . . .
C10 C 0.6856(4) 0.28096(18) 0.56685(18) 0.0304(9) Uani 1 1 d . . . . .
C11 C 0.7042(4) 0.33511(18) 0.54369(17) 0.0299(9) Uani 1 1 d . . . . .
C12 C 0.7559(4) 0.33888(17) 0.49085(17) 0.0296(9) Uani 1 1 d . . . . .
C13 C 0.6602(4) 0.37654(18) 0.58312(17) 0.0304(9) Uani 1 1 d . . . . .
C14 C 0.6520(5) 0.43614(19) 0.58372(19) 0.0395(11) Uani 1 1 d . . . . .
H14 H 0.678800 0.457351 0.553635 0.047 Uiso 1 1 calc R U . . .
C15 C 0.612(2) 0.5602(6) 0.5738(7) 0.0818(14) Uani 0.402(7) 1 d D U P B 2
H15A H 0.694935 0.559791 0.568657 0.123 Uiso 0.402(7) 1 calc R U P B 2
H15B H 0.584708 0.599103 0.575994 0.123 Uiso 0.402(7) 1 calc R U P B 2
H15C H 0.566653 0.541314 0.541402 0.123 Uiso 0.402(7) 1 calc R U P B 2
C16 C 0.5644(5) 0.4306(2) 0.67378(19) 0.0432(12) Uani 1 1 d . . . . .
H16 H 0.533432 0.449317 0.704308 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5693(4) 0.37069(19) 0.67477(18) 0.0345(9) Uani 1 1 d . . . . .
C18 C 0.6181(4) 0.34473(19) 0.62810(18) 0.0324(9) Uani 1 1 d . . . . .
C019 C 0.8568(5) 0.5598(2) 0.4133(2) 0.0484(13) Uani 1 1 d . . . . .
C19 C 0.7055(4) 0.16931(18) 0.54860(18) 0.0304(9) Uani 1 1 d . . . . .
C20 C 0.7507(4) 0.14128(18) 0.50135(18) 0.0294(8) Uani 1 1 d . . . . .
C21 C 0.7514(4) 0.08172(18) 0.49520(19) 0.0317(9) Uani 1 1 d . . . . .
C22 C 0.7061(4) 0.05108(19) 0.5401(2) 0.0351(9) Uani 1 1 d . . . . .
H22 H 0.704065 0.011301 0.537518 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6637(4) 0.07672(19) 0.58879(19) 0.0349(9) Uani 1 1 d . . . . .
C24 C 0.6635(4) 0.13646(19) 0.59209(19) 0.0333(9) Uani 1 1 d . . . . .
H24 H 0.635057 0.154420 0.623759 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6178(5) 0.0411(2) 0.6373(3) 0.0564(9) Uani 1 1 d D U . . .
C26 C 0.5141(8) -0.0004(4) 0.6061(4) 0.0564(10) Uani 0.631(6) 1 d D U P C 1
H26A H 0.485818 -0.025230 0.634744 0.085 Uiso 0.631(6) 1 calc R U P C 1
H26B H 0.546067 -0.023123 0.576755 0.085 Uiso 0.631(6) 1 calc R U P C 1
H26C H 0.449077 0.022441 0.588192 0.085 Uiso 0.631(6) 1 calc R U P C 1
C27 C 0.7139(8) 0.0001(4) 0.6640(4) 0.0565(10) Uani 0.631(6) 1 d D U P C 1
H27A H 0.778577 0.021605 0.684292 0.085 Uiso 0.631(6) 1 calc R U P C 1
H27B H 0.743124 -0.022236 0.633719 0.085 Uiso 0.631(6) 1 calc R U P C 1
H27C H 0.680639 -0.024931 0.691031 0.085 Uiso 0.631(6) 1 calc R U P C 1
C28 C 0.5601(10) 0.0740(4) 0.6801(4) 0.0565(10) Uani 0.631(6) 1 d D U P C 1
H28A H 0.495539 0.096004 0.660435 0.085 Uiso 0.631(6) 1 calc R U P C 1
H28B H 0.617363 0.099355 0.700744 0.085 Uiso 0.631(6) 1 calc R U P C 1
H28C H 0.529429 0.048262 0.707280 0.085 Uiso 0.631(6) 1 calc R U P C 1
C29 C 0.8699(4) -0.0156(2) 0.3848(2) 0.0380(10) Uani 1 1 d . . . . .
C30 C 0.9915(5) -0.0335(2) 0.4137(3) 0.0521(13) Uani 1 1 d . . . . .
H30A H 1.042070 -0.043037 0.384315 0.078 Uiso 1 1 calc R U . . .
H30B H 0.983048 -0.066349 0.437999 0.078 Uiso 1 1 calc R U . . .
H30C H 1.026550 -0.002549 0.437195 0.078 Uiso 1 1 calc R U . . .
C31 C 0.8120(5) -0.0632(2) 0.3464(3) 0.0550(14) Uani 1 1 d . . . . .
H31A H 0.730084 -0.053610 0.334120 0.083 Uiso 1 1 calc R U . . .
H31B H 0.815459 -0.098421 0.368109 0.083 Uiso 1 1 calc R U . . .
H31C H 0.854048 -0.067763 0.312727 0.083 Uiso 1 1 calc R U . . .
C32 C 0.8702(4) 0.0444(2) 0.3537(2) 0.0403(11) Uani 1 1 d . . . . .
C33 C 0.9859(5) 0.0589(2) 0.3299(3) 0.0548(14) Uani 1 1 d . . . . .
H33A H 1.051093 0.055157 0.360388 0.082 Uiso 1 1 calc R U . . .
H33B H 0.982458 0.097582 0.315641 0.082 Uiso 1 1 calc R U . . .
H33C H 0.997720 0.033173 0.298580 0.082 Uiso 1 1 calc R U . . .
C34 C 0.7650(5) 0.0536(3) 0.3071(2) 0.0551(14) Uani 1 1 d . . . . .
H34A H 0.774466 0.029869 0.273905 0.083 Uiso 1 1 calc R U . . .
H34B H 0.761998 0.093094 0.295433 0.083 Uiso 1 1 calc R U . . .
H34C H 0.692125 0.043565 0.322553 0.083 Uiso 1 1 calc R U . . .
C35 C 1.0357(10) 0.3244(4) 0.2298(4) 0.0510(9) Uani 0.580(6) 1 d D U P A 1
H35A H 1.097180 0.339773 0.257795 0.076 Uiso 0.580(6) 1 calc R U P A 1
H35B H 0.991267 0.355315 0.210172 0.076 Uiso 0.580(6) 1 calc R U P A 1
H35C H 1.071582 0.301757 0.201675 0.076 Uiso 0.580(6) 1 calc R U P A 1
C36 C 0.9518(5) 0.2870(2) 0.2609(2) 0.0510(8) Uani 1 1 d D U . . .
C37 C 1.0317(9) 0.2320(4) 0.2804(4) 0.0510(9) Uani 0.580(6) 1 d D U P A 1
H37A H 1.067222 0.217380 0.247475 0.076 Uiso 0.580(6) 1 calc R U P A 1
H37B H 0.982237 0.202910 0.294774 0.076 Uiso 0.580(6) 1 calc R U P A 1
H37C H 1.093594 0.242599 0.310676 0.076 Uiso 0.580(6) 1 calc R U P A 1
C38 C 0.8484(9) 0.2669(4) 0.2208(4) 0.0513(9) Uani 0.580(6) 1 d D U P A 1
H38A H 0.798946 0.298990 0.207907 0.077 Uiso 0.580(6) 1 calc R U P A 1
H38B H 0.802733 0.240113 0.240846 0.077 Uiso 0.580(6) 1 calc R U P A 1
H38C H 0.876316 0.248470 0.187708 0.077 Uiso 0.580(6) 1 calc R U P A 1
C39 C 0.9608(10) 0.5703(3) 0.4609(3) 0.111(4) Uani 1 1 d . . . . .
H39A H 1.027435 0.546704 0.453744 0.167 Uiso 1 1 calc R U . . .
H39B H 0.936416 0.561008 0.498296 0.167 Uiso 1 1 calc R U . . .
H39C H 0.983958 0.609944 0.460463 0.167 Uiso 1 1 calc R U . . .
C40 C 0.7507(8) 0.5940(3) 0.4243(4) 0.089(2) Uani 1 1 d . . . . .
H40A H 0.766061 0.633864 0.418231 0.133 Uiso 1 1 calc R U . . .
H40B H 0.734321 0.588157 0.463864 0.133 Uiso 1 1 calc R U . . .
H40C H 0.682891 0.581996 0.398025 0.133 Uiso 1 1 calc R U . . .
C41 C 1.0078(8) 0.6009(4) 0.3458(4) 0.104(3) Uani 1 1 d . . . . .
H41A H 0.992620 0.640064 0.355491 0.156 Uiso 1 1 calc R U . . .
H41B H 1.026874 0.598905 0.306289 0.156 Uiso 1 1 calc R U . . .
H41C H 1.073848 0.586534 0.371761 0.156 Uiso 1 1 calc R U . . .
C42 C 0.8993(5) 0.5657(2) 0.3517(2) 0.0461(12) Uani 1 1 d . . . . .
C43 C 0.8000(9) 0.5875(4) 0.3057(3) 0.101(3) Uani 1 1 d . . . . .
H43A H 0.725398 0.570035 0.312038 0.152 Uiso 1 1 calc R U . . .
H43B H 0.819183 0.577798 0.267365 0.152 Uiso 1 1 calc R U . . .
H43C H 0.793362 0.628402 0.308872 0.152 Uiso 1 1 calc R U . . .
C44 C 0.7179(12) 0.5534(4) 0.6293(5) 0.0819(14) Uani 0.598(7) 1 d D U P B 1
H44A H 0.768509 0.537474 0.661656 0.123 Uiso 0.598(7) 1 calc R U P B 1
H44B H 0.715838 0.594322 0.632972 0.123 Uiso 0.598(7) 1 calc R U P B 1
H44C H 0.748774 0.543350 0.593485 0.123 Uiso 0.598(7) 1 calc R U P B 1
C45 C 0.5145(15) 0.5460(4) 0.5708(5) 0.0817(14) Uani 0.598(7) 1 d D U P B 1
H45A H 0.558878 0.539322 0.538285 0.123 Uiso 0.598(7) 1 calc R U P B 1
H45B H 0.492773 0.585706 0.571899 0.123 Uiso 0.598(7) 1 calc R U P B 1
H45C H 0.443539 0.522836 0.566687 0.123 Uiso 0.598(7) 1 calc R U P B 1
C46 C 0.5934(8) 0.5297(3) 0.6288(3) 0.0817(14) Uani 1 1 d D U . . .
C47 C 0.6043(5) 0.4640(2) 0.62871(19) 0.0466(12) Uani 1 1 d . . . . .
C48 C 0.5389(15) 0.5512(4) 0.6819(5) 0.0819(14) Uani 0.598(7) 1 d D U P B 1
H48A H 0.463072 0.532868 0.683772 0.123 Uiso 0.598(7) 1 calc R U P B 1
H48B H 0.527799 0.591908 0.679112 0.123 Uiso 0.598(7) 1 calc R U P B 1
H48C H 0.591444 0.542283 0.716582 0.123 Uiso 0.598(7) 1 calc R U P B 1
C49 C 0.5675(6) 0.3251(3) 0.8608(2) 0.0585(15) Uani 1 1 d . . . . .
H49A H 0.561678 0.298878 0.892426 0.088 Uiso 1 1 calc R U . . .
H49B H 0.564578 0.363745 0.874893 0.088 Uiso 1 1 calc R U . . .
H49C H 0.641727 0.319017 0.844939 0.088 Uiso 1 1 calc R U . . .
C50 C 0.4631(4) 0.3150(2) 0.8131(2) 0.0393(10) Uani 1 1 d . . . . .
C51 C 0.3464(6) 0.3215(3) 0.8371(3) 0.0642(16) Uani 1 1 d . . . . .
H51A H 0.282310 0.318054 0.805991 0.096 Uiso 1 1 calc R U . . .
H51B H 0.342873 0.358411 0.855142 0.096 Uiso 1 1 calc R U . . .
H51C H 0.338813 0.292072 0.865568 0.096 Uiso 1 1 calc R U . . .
C52 C 0.4796(4) 0.2580(2) 0.7794(2) 0.0394(10) Uani 1 1 d . . . . .
C53 C 0.5541(6) 0.2122(3) 0.8115(3) 0.0623(16) Uani 1 1 d . . . . .
H53A H 0.633325 0.226596 0.822715 0.093 Uiso 1 1 calc R U . . .
H53B H 0.558143 0.179488 0.786536 0.093 Uiso 1 1 calc R U . . .
H53C H 0.518551 0.201251 0.845722 0.093 Uiso 1 1 calc R U . . .
C54 C 0.3602(6) 0.2327(3) 0.7532(3) 0.076(2) Uani 1 1 d . . . . .
H54A H 0.317161 0.218859 0.783953 0.114 Uiso 1 1 calc R U . . .
H54B H 0.374456 0.201569 0.727617 0.114 Uiso 1 1 calc R U . . .
H54C H 0.313867 0.261745 0.731438 0.114 Uiso 1 1 calc R U . . .
C63 C 0.7143(13) 0.0545(7) 0.6950(6) 0.0564(10) Uani 0.369(6) 1 d D U P C 2
H63A H 0.711363 0.094499 0.704587 0.085 Uiso 0.369(6) 1 calc R U P C 2
H63B H 0.793383 0.044743 0.686689 0.085 Uiso 0.369(6) 1 calc R U P C 2
H63C H 0.694210 0.032103 0.727459 0.085 Uiso 0.369(6) 1 calc R U P C 2
C58 C 0.6366(15) -0.0232(6) 0.6330(7) 0.0565(10) Uani 0.369(6) 1 d D U P C 2
H58A H 0.621646 -0.041131 0.668901 0.085 Uiso 0.369(6) 1 calc R U P C 2
H58B H 0.717503 -0.030721 0.625783 0.085 Uiso 0.369(6) 1 calc R U P C 2
H58C H 0.582593 -0.038419 0.601456 0.085 Uiso 0.369(6) 1 calc R U P C 2
C59 C 0.5058(14) 0.0618(7) 0.6538(8) 0.0564(10) Uani 0.369(6) 1 d D U P C 2
H59A H 0.490449 0.043978 0.689773 0.085 Uiso 0.369(6) 1 calc R U P C 2
H59B H 0.442486 0.052504 0.623768 0.085 Uiso 0.369(6) 1 calc R U P C 2
H59C H 0.509923 0.102580 0.658955 0.085 Uiso 0.369(6) 1 calc R U P C 2
C60 C 0.6677(19) 0.5563(6) 0.6813(6) 0.0818(14) Uani 0.402(7) 1 d D U P B 2
H60A H 0.639475 0.542694 0.716511 0.123 Uiso 0.402(7) 1 calc R U P B 2
H60B H 0.660582 0.597255 0.679342 0.123 Uiso 0.402(7) 1 calc R U P B 2
H60C H 0.750060 0.545631 0.681021 0.123 Uiso 0.402(7) 1 calc R U P B 2
C61 C 0.4631(17) 0.5476(6) 0.6434(8) 0.0818(14) Uani 0.402(7) 1 d D U P B 2
H61A H 0.404011 0.532717 0.613939 0.123 Uiso 0.402(7) 1 calc R U P B 2
H61B H 0.457115 0.588661 0.644405 0.123 Uiso 0.402(7) 1 calc R U P B 2
H61C H 0.449754 0.532258 0.680784 0.123 Uiso 0.402(7) 1 calc R U P B 2
C62 C 1.0698(11) 0.3085(6) 0.2500(6) 0.0510(9) Uani 0.420(6) 1 d D U P A 2
H62A H 1.092874 0.290961 0.215341 0.077 Uiso 0.420(6) 1 calc R U P A 2
H62B H 1.127527 0.299288 0.282637 0.077 Uiso 0.420(6) 1 calc R U P A 2
H62C H 1.066217 0.349343 0.244936 0.077 Uiso 0.420(6) 1 calc R U P A 2
B1 B 0.8728(5) 0.4714(2) 0.3722(2) 0.0374(11) Uani 1 1 d . . . . .
B2 B 0.8002(4) 0.0527(2) 0.4431(2) 0.0333(10) Uani 1 1 d . . . . .
B3 B 0.5256(5) 0.3354(2) 0.7253(2) 0.0338(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C01G 1.531(6) . ?
S2 C01G 1.548(6) . ?
S6 C55 1.532(7) . ?
S5 C55 1.520(7) . ?
S4 C56 1.549(7) . ?
S3 C56 1.526(7) . ?
O1 C019 1.467(6) . ?
O1 B1 1.359(6) . ?
O2 C42 1.452(6) . ?
O2 B1 1.354(6) . ?
O3 C32 1.467(5) . ?
O3 B2 1.381(6) . ?
O4 C29 1.456(5) . ?
O4 B2 1.370(6) . ?
O5 C52 1.464(6) . ?
O5 B3 1.363(6) . ?
O6 C50 1.458(5) . ?
O6 B3 1.356(6) . ?
N1 H1 0.8600 . ?
N1 C6 1.373(5) . ?
N1 C12 1.372(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.379(5) . ?
N2 C20 1.387(5) . ?
N3 H3 0.8600 . ?
N3 C10 1.367(6) . ?
N3 C18 1.385(5) . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C0 C36 1.589(13) . ?
C1 C2 1.398(6) . ?
C1 C6 1.397(6) . ?
C1 B1 1.553(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C36 1.529(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.395(6) . ?
C3 C4 1.381(6) . ?
C3 C36 1.534(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(6) . ?
C5 C6 1.408(6) . ?
C5 C7 1.436(6) . ?
C7 C8 1.413(6) . ?
C7 C12 1.406(6) . ?
C8 C9 1.399(6) . ?
C9 C10 1.420(6) . ?
C9 C19 1.452(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.412(6) . ?
C11 C13 1.452(6) . ?
C13 C14 1.394(6) . ?
C13 C18 1.401(6) . ?
C14 H14 0.9300 . ?
C14 C47 1.384(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C46 1.486(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(6) . ?
C16 C47 1.413(7) . ?
C17 C18 1.401(6) . ?
C17 B3 1.551(7) . ?
C019 C39 1.530(9) . ?
C019 C40 1.482(9) . ?
C019 C42 1.556(7) . ?
C19 C20 1.414(6) . ?
C19 C24 1.387(6) . ?
C20 C21 1.397(6) . ?
C21 C22 1.402(6) . ?
C21 B2 1.533(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(6) . ?
C23 C24 1.396(6) . ?
C23 C25 1.530(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.620(11) . ?
C25 C27 1.520(11) . ?
C25 C28 1.461(10) . ?
C25 C63 1.648(15) . ?
C25 C58 1.520(14) . ?
C25 C59 1.441(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.512(7) . ?
C29 C31 1.520(7) . ?
C29 C32 1.571(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.508(7) . ?
C32 C34 1.520(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.525(10) . ?
C36 C37 1.603(10) . ?
C36 C38 1.478(10) . ?
C36 C62 1.468(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.492(9) . ?
C42 C43 1.537(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C46 1.505(14) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.564(14) . ?
C46 C47 1.538(7) . ?
C46 C48 1.517(12) . ?
C46 C60 1.521(15) . ?
C46 C61 1.599(17) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C50 1.533(7) . ?
C50 C51 1.490(7) . ?
C50 C52 1.562(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.501(7) . ?
C52 C54 1.528(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 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
S1 C01G S2 179.2(5) . . ?
S5 C55 S6 178.8(5) . . ?
S3 C56 S4 178.8(5) . . ?
B1 O1 C019 107.9(4) . . ?
B1 O2 C42 108.4(4) . . ?
B2 O3 C32 107.6(4) . . ?
B2 O4 C29 107.6(3) . . ?
B3 O5 C52 107.9(4) . . ?
B3 O6 C50 107.4(3) . . ?
C6 N1 H1 125.1 . . ?
C12 N1 H1 125.1 . . ?
C12 N1 C6 109.9(3) . . ?
C8 N2 H2 125.5 . . ?
C8 N2 C20 109.0(3) . . ?
C20 N2 H2 125.5 . . ?
C10 N3 H3 125.4 . . ?
C10 N3 C18 109.2(3) . . ?
C18 N3 H3 125.4 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C36 C0 H0A 109.5 . . ?
C36 C0 H0B 109.5 . . ?
C36 C0 H0C 109.5 . . ?
C2 C1 B1 123.3(4) . . ?
C6 C1 C2 115.0(4) . . ?
C6 C1 B1 121.7(4) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C36 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
C36 C57 H57C 109.5 . . ?
C1 C2 H2A 117.8 . . ?
C3 C2 C1 124.4(4) . . ?
C3 C2 H2A 117.8 . . ?
C2 C3 C36 120.7(4) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C36 121.0(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C7 134.5(4) . . ?
C6 C5 C7 107.1(4) . . ?
N1 C6 C1 128.8(4) . . ?
N1 C6 C5 108.0(4) . . ?
C1 C6 C5 123.1(4) . . ?
C8 C7 C5 136.3(4) . . ?
C12 C7 C5 106.5(4) . . ?
C12 C7 C8 117.3(4) . . ?
N2 C8 C7 128.3(4) . . ?
N2 C8 C9 109.2(4) . . ?
C9 C8 C7 122.5(4) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 C19 106.9(4) . . ?
C10 C9 C19 134.9(4) . . ?
N3 C10 C9 129.6(4) . . ?
N3 C10 C11 109.2(4) . . ?
C11 C10 C9 121.2(4) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 C13 106.6(4) . . ?
C12 C11 C13 134.6(4) . . ?
N1 C12 C7 108.6(4) . . ?
N1 C12 C11 129.3(4) . . ?
C7 C12 C11 122.1(4) . . ?
C14 C13 C11 134.3(4) . . ?
C14 C13 C18 119.5(4) . . ?
C18 C13 C11 106.2(4) . . ?
C13 C14 H14 119.7 . . ?
C47 C14 C13 120.5(4) . . ?
C47 C14 H14 119.7 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C46 C15 H15A 109.5 . . ?
C46 C15 H15B 109.5 . . ?
C46 C15 H15C 109.5 . . ?
C17 C16 H16 118.4 . . ?
C17 C16 C47 123.3(4) . . ?
C47 C16 H16 118.4 . . ?
C16 C17 C18 115.9(4) . . ?
C16 C17 B3 121.8(4) . . ?
C18 C17 B3 122.2(4) . . ?
N3 C18 C13 108.7(4) . . ?
N3 C18 C17 128.9(4) . . ?
C17 C18 C13 122.4(4) . . ?
O1 C019 C39 104.4(4) . . ?
O1 C019 C40 109.8(5) . . ?
O1 C019 C42 103.7(4) . . ?
C39 C019 C42 110.5(6) . . ?
C40 C019 C39 110.9(7) . . ?
C40 C019 C42 116.6(5) . . ?
C20 C19 C9 106.1(4) . . ?
C24 C19 C9 135.0(4) . . ?
C24 C19 C20 118.9(4) . . ?
N2 C20 C19 108.8(4) . . ?
N2 C20 C21 128.1(4) . . ?
C21 C20 C19 123.0(4) . . ?
C20 C21 C22 115.2(4) . . ?
C20 C21 B2 121.7(4) . . ?
C22 C21 B2 123.2(4) . . ?
C21 C22 H22 118.0 . . ?
C21 C22 C23 124.0(4) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C25 121.8(4) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C25 120.0(4) . . ?
C19 C24 C23 120.6(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C25 C26 106.6(5) . . ?
C23 C25 C63 103.9(6) . . ?
C27 C25 C23 110.7(5) . . ?
C27 C25 C26 104.3(6) . . ?
C28 C25 C23 114.9(5) . . ?
C28 C25 C26 105.1(6) . . ?
C28 C25 C27 114.0(7) . . ?
C58 C25 C23 115.3(7) . . ?
C58 C25 C63 99.0(10) . . ?
C59 C25 C23 113.0(7) . . ?
C59 C25 C63 103.8(10) . . ?
C59 C25 C58 118.7(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C30 106.4(4) . . ?
O4 C29 C31 108.4(4) . . ?
O4 C29 C32 102.6(3) . . ?
C30 C29 C31 111.1(4) . . ?
C30 C29 C32 113.5(4) . . ?
C31 C29 C32 114.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C29 101.7(4) . . ?
O3 C32 C33 109.3(4) . . ?
O3 C32 C34 106.6(4) . . ?
C33 C32 C29 114.4(4) . . ?
C33 C32 C34 110.3(5) . . ?
C34 C32 C29 113.9(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C57 C36 C0 100.3(8) . . ?
C57 C36 C3 113.7(6) . . ?
C3 C36 C0 104.3(6) . . ?
C3 C36 C37 108.8(5) . . ?
C35 C36 C3 112.7(5) . . ?
C35 C36 C37 103.5(7) . . ?
C38 C36 C3 112.1(5) . . ?
C38 C36 C35 111.9(7) . . ?
C38 C36 C37 107.3(6) . . ?
C62 C36 C0 108.9(9) . . ?
C62 C36 C57 118.3(8) . . ?
C62 C36 C3 109.8(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C019 C39 H39A 109.5 . . ?
C019 C39 H39B 109.5 . . ?
C019 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C019 C40 H40A 109.5 . . ?
C019 C40 H40B 109.5 . . ?
C019 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O2 C42 C019 104.1(4) . . ?
O2 C42 C41 110.2(5) . . ?
O2 C42 C43 103.9(5) . . ?
C41 C42 C019 118.2(6) . . ?
C41 C42 C43 107.0(7) . . ?
C43 C42 C019 112.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C15 C46 C47 117.2(7) . . ?
C15 C46 C60 111.5(12) . . ?
C15 C46 C61 105.9(12) . . ?
C44 C46 C45 110.8(8) . . ?
C44 C46 C47 106.9(7) . . ?
C44 C46 C48 109.6(9) . . ?
C47 C46 C45 106.1(6) . . ?
C47 C46 C61 109.6(8) . . ?
C48 C46 C45 111.6(9) . . ?
C48 C46 C47 111.7(6) . . ?
C60 C46 C47 111.7(7) . . ?
C60 C46 C61 99.2(11) . . ?
C14 C47 C16 118.4(4) . . ?
C14 C47 C46 120.5(5) . . ?
C16 C47 C46 121.2(5) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O6 C50 C49 105.4(4) . . ?
O6 C50 C51 109.3(4) . . ?
O6 C50 C52 103.9(3) . . ?
C49 C50 C52 111.2(4) . . ?
C51 C50 C49 110.8(5) . . ?
C51 C50 C52 115.5(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O5 C52 C50 102.6(3) . . ?
O5 C52 C53 109.2(4) . . ?
O5 C52 C54 105.5(4) . . ?
C53 C52 C50 116.9(4) . . ?
C53 C52 C54 109.6(5) . . ?
C54 C52 C50 112.1(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C25 C63 H63A 109.5 . . ?
C25 C63 H63B 109.5 . . ?
C25 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C25 C58 H58A 109.5 . . ?
C25 C58 H58B 109.5 . . ?
C25 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C59 H59A 109.5 . . ?
C25 C59 H59B 109.5 . . ?
C25 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C60 H60A 109.5 . . ?
C46 C60 H60B 109.5 . . ?
C46 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C46 C61 H61A 109.5 . . ?
C46 C61 H61B 109.5 . . ?
C46 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C36 C62 H62A 109.5 . . ?
C36 C62 H62B 109.5 . . ?
C36 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 B1 C1 121.3(4) . . ?
O2 B1 O1 114.3(4) . . ?
O2 B1 C1 124.4(4) . . ?
O3 B2 C21 122.1(4) . . ?
O4 B2 O3 112.6(4) . . ?
O4 B2 C21 125.3(4) . . ?
O5 B3 C17 122.7(4) . . ?
O6 B3 O5 114.2(4) . . ?
O6 B3 C17 123.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C019 C42 O2 -12.5(5) . . . . ?
O1 C019 C42 C41 -135.1(6) . . . . ?
O1 C019 C42 C43 99.3(6) . . . . ?
O4 C29 C32 O3 27.5(4) . . . . ?
O4 C29 C32 C33 145.1(4) . . . . ?
O4 C29 C32 C34 -86.8(4) . . . . ?
O6 C50 C52 O5 19.4(4) . . . . ?
O6 C50 C52 C53 138.9(4) . . . . ?
O6 C50 C52 C54 -93.4(5) . . . . ?
N2 C8 C9 C10 179.8(4) . . . . ?
N2 C8 C9 C19 -1.4(5) . . . . ?
N2 C20 C21 C22 -179.4(4) . . . . ?
N2 C20 C21 B2 1.4(7) . . . . ?
N3 C10 C11 C12 -179.0(4) . . . . ?
N3 C10 C11 C13 0.2(5) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C1 C2 C3 C36 176.5(4) . . . . ?
C2 C1 C6 N1 -177.4(4) . . . . ?
C2 C1 C6 C5 2.6(6) . . . . ?
C2 C1 B1 O1 178.4(4) . . . . ?
C2 C1 B1 O2 -4.0(8) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C2 C3 C36 C0 -62.5(8) . . . . ?
C2 C3 C36 C57 -170.8(7) . . . . ?
C2 C3 C36 C35 26.1(8) . . . . ?
C2 C3 C36 C37 140.3(6) . . . . ?
C2 C3 C36 C38 -101.2(7) . . . . ?
C2 C3 C36 C62 54.1(9) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C4 C5 C7 177.5(4) . . . . ?
C4 C3 C36 C0 115.7(7) . . . . ?
C4 C3 C36 C57 7.4(9) . . . . ?
C4 C3 C36 C35 -155.7(6) . . . . ?
C4 C3 C36 C37 -41.5(7) . . . . ?
C4 C3 C36 C38 76.9(7) . . . . ?
C4 C3 C36 C62 -127.8(8) . . . . ?
C4 C5 C6 N1 177.9(4) . . . . ?
C4 C5 C6 C1 -2.1(6) . . . . ?
C4 C5 C7 C8 1.7(9) . . . . ?
C4 C5 C7 C12 -177.6(4) . . . . ?
C5 C7 C8 N2 1.2(8) . . . . ?
C5 C7 C8 C9 -179.6(4) . . . . ?
C5 C7 C12 N1 -0.3(5) . . . . ?
C5 C7 C12 C11 178.9(4) . . . . ?
C6 N1 C12 C7 0.0(5) . . . . ?
C6 N1 C12 C11 -179.2(4) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
C6 C1 B1 O1 -2.5(7) . . . . ?
C6 C1 B1 O2 175.1(5) . . . . ?
C6 C5 C7 C8 179.8(5) . . . . ?
C6 C5 C7 C12 0.5(5) . . . . ?
C7 C5 C6 N1 -0.5(5) . . . . ?
C7 C5 C6 C1 179.5(4) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C7 C8 C9 C19 179.2(4) . . . . ?
C8 N2 C20 C19 -1.9(5) . . . . ?
C8 N2 C20 C21 176.5(4) . . . . ?
C8 C7 C12 N1 -179.8(4) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
C8 C9 C10 N3 177.7(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C8 C9 C19 C20 0.3(5) . . . . ?
C8 C9 C19 C24 -179.5(5) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C9 C10 C11 C13 178.1(4) . . . . ?
C9 C19 C20 N2 1.0(5) . . . . ?
C9 C19 C20 C21 -177.5(4) . . . . ?
C9 C19 C24 C23 178.5(5) . . . . ?
C10 N3 C18 C13 0.8(5) . . . . ?
C10 N3 C18 C17 -179.5(4) . . . . ?
C10 C9 C19 C20 178.8(5) . . . . ?
C10 C9 C19 C24 -0.9(9) . . . . ?
C10 C11 C12 N1 -179.7(4) . . . . ?
C10 C11 C12 C7 1.3(6) . . . . ?
C10 C11 C13 C14 -178.8(5) . . . . ?
C10 C11 C13 C18 0.3(5) . . . . ?
C11 C13 C14 C47 180.0(5) . . . . ?
C11 C13 C18 N3 -0.7(5) . . . . ?
C11 C13 C18 C17 179.6(4) . . . . ?
C12 N1 C6 C1 -179.7(4) . . . . ?
C12 N1 C6 C5 0.3(5) . . . . ?
C12 C7 C8 N2 -179.5(4) . . . . ?
C12 C7 C8 C9 -0.3(6) . . . . ?
C12 C11 C13 C14 0.2(9) . . . . ?
C12 C11 C13 C18 179.3(5) . . . . ?
C13 C11 C12 N1 1.4(8) . . . . ?
C13 C11 C12 C7 -177.7(4) . . . . ?
C13 C14 C47 C16 0.0(8) . . . . ?
C13 C14 C47 C46 -179.0(6) . . . . ?
C14 C13 C18 N3 178.6(4) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
C15 C46 C47 C14 12.5(15) . . . . ?
C15 C46 C47 C16 -166.5(13) . . . . ?
C16 C17 C18 N3 -179.4(4) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C16 C17 B3 O5 -174.4(5) . . . . ?
C16 C17 B3 O6 3.9(7) . . . . ?
C17 C16 C47 C14 -0.9(8) . . . . ?
C17 C16 C47 C46 178.1(6) . . . . ?
C18 N3 C10 C9 -178.3(4) . . . . ?
C18 N3 C10 C11 -0.6(5) . . . . ?
C18 C13 C14 C47 0.9(7) . . . . ?
C18 C17 B3 O5 4.3(7) . . . . ?
C18 C17 B3 O6 -177.4(4) . . . . ?
C019 O1 B1 O2 -4.1(6) . . . . ?
C019 O1 B1 C1 173.7(4) . . . . ?
C19 C9 C10 N3 -0.7(8) . . . . ?
C19 C9 C10 C11 -178.1(4) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C19 C20 C21 B2 179.5(4) . . . . ?
C20 N2 C8 C7 -178.6(4) . . . . ?
C20 N2 C8 C9 2.1(5) . . . . ?
C20 C19 C24 C23 -1.3(6) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C20 C21 B2 O3 4.2(7) . . . . ?
C20 C21 B2 O4 -175.1(4) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C21 C22 C23 C25 -178.6(5) . . . . ?
C22 C21 B2 O3 -174.9(4) . . . . ?
C22 C21 B2 O4 5.7(7) . . . . ?
C22 C23 C24 C19 -0.6(7) . . . . ?
C22 C23 C25 C26 -55.0(7) . . . . ?
C22 C23 C25 C27 57.9(7) . . . . ?
C22 C23 C25 C28 -171.1(7) . . . . ?
C22 C23 C25 C63 114.9(7) . . . . ?
C22 C23 C25 C58 7.6(11) . . . . ?
C22 C23 C25 C59 -133.4(10) . . . . ?
C24 C19 C20 N2 -179.2(4) . . . . ?
C24 C19 C20 C21 2.3(6) . . . . ?
C24 C23 C25 C26 124.7(6) . . . . ?
C24 C23 C25 C27 -122.4(6) . . . . ?
C24 C23 C25 C28 8.7(9) . . . . ?
C24 C23 C25 C63 -65.4(8) . . . . ?
C24 C23 C25 C58 -172.6(9) . . . . ?
C24 C23 C25 C59 46.4(11) . . . . ?
C25 C23 C24 C19 179.6(4) . . . . ?
C29 O4 B2 O3 10.3(5) . . . . ?
C29 O4 B2 C21 -170.3(4) . . . . ?
C30 C29 C32 O3 -86.9(4) . . . . ?
C30 C29 C32 C33 30.7(6) . . . . ?
C30 C29 C32 C34 158.9(4) . . . . ?
C31 C29 C32 O3 144.5(4) . . . . ?
C31 C29 C32 C33 -97.9(5) . . . . ?
C31 C29 C32 C34 30.3(5) . . . . ?
C32 O3 B2 O4 8.9(5) . . . . ?
C32 O3 B2 C21 -170.5(4) . . . . ?
C36 C3 C4 C5 -176.0(4) . . . . ?
C39 C019 C42 O2 98.9(5) . . . . ?
C39 C019 C42 C41 -23.7(8) . . . . ?
C39 C019 C42 C43 -149.3(6) . . . . ?
C40 C019 C42 O2 -133.3(6) . . . . ?
C40 C019 C42 C41 104.1(8) . . . . ?
C40 C019 C42 C43 -21.4(8) . . . . ?
C42 O2 B1 O1 -4.6(6) . . . . ?
C42 O2 B1 C1 177.7(5) . . . . ?
C44 C46 C47 C14 -60.1(8) . . . . ?
C44 C46 C47 C16 120.9(7) . . . . ?
C45 C46 C47 C14 58.2(10) . . . . ?
C45 C46 C47 C16 -120.8(8) . . . . ?
C47 C16 C17 C18 0.7(8) . . . . ?
C47 C16 C17 B3 179.5(5) . . . . ?
C48 C46 C47 C14 180.0(8) . . . . ?
C48 C46 C47 C16 1.0(11) . . . . ?
C49 C50 C52 O5 -93.5(4) . . . . ?
C49 C50 C52 C53 25.9(6) . . . . ?
C49 C50 C52 C54 153.7(5) . . . . ?
C50 O6 B3 O5 7.6(5) . . . . ?
C50 O6 B3 C17 -170.8(4) . . . . ?
C51 C50 C52 O5 139.1(5) . . . . ?
C51 C50 C52 C53 -101.5(6) . . . . ?
C51 C50 C52 C54 26.3(7) . . . . ?
C52 O5 B3 O6 5.9(5) . . . . ?
C52 O5 B3 C17 -175.6(4) . . . . ?
C60 C46 C47 C14 -117.8(10) . . . . ?
C60 C46 C47 C16 63.1(11) . . . . ?
C61 C46 C47 C14 133.2(9) . . . . ?
C61 C46 C47 C16 -45.9(11) . . . . ?
B1 O1 C019 C39 -105.5(6) . . . . ?
B1 O1 C019 C40 135.6(5) . . . . ?
B1 O1 C019 C42 10.3(5) . . . . ?
B1 O2 C42 C019 10.6(6) . . . . ?
B1 O2 C42 C41 138.3(6) . . . . ?
B1 O2 C42 C43 -107.4(5) . . . . ?
B1 C1 C2 C3 178.5(4) . . . . ?
B1 C1 C6 N1 3.4(7) . . . . ?
B1 C1 C6 C5 -176.6(4) . . . . ?
B2 O3 C32 C29 -22.4(4) . . . . ?
B2 O3 C32 C33 -143.7(4) . . . . ?
B2 O3 C32 C34 97.2(5) . . . . ?
B2 O4 C29 C30 96.0(4) . . . . ?
B2 O4 C29 C31 -144.5(4) . . . . ?
B2 O4 C29 C32 -23.4(5) . . . . ?
B2 C21 C22 C23 178.4(4) . . . . ?
B3 O5 C52 C50 -15.6(5) . . . . ?
B3 O5 C52 C53 -140.3(5) . . . . ?
B3 O5 C52 C54 101.9(5) . . . . ?
B3 O6 C50 C49 100.3(5) . . . . ?
B3 O6 C50 C51 -140.6(5) . . . . ?
B3 O6 C50 C52 -16.8(5) . . . . ?
B3 C17 C18 N3 1.8(7) . . . . ?
B3 C17 C18 C13 -178.5(4) . . . . ?

_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 5.218
_oxdiff_exptl_absorpt_empirical_full_min 0.596
