# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_1058_auto
_database_code_depnum_ccdc_archive 'CCDC 2297213'
_audit_update_record             
;
2023-09-23 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H94 B N5'
_chemical_formula_sum            'C85 H94 B N5'
_chemical_formula_weight         1196.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B'
_chemical_oxdiff_usercomment     '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 0.0181 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9175(4)
_cell_length_b                   14.8192(4)
_cell_length_c                   19.2412(5)
_cell_angle_alpha                89.702(2)
_cell_angle_beta                 77.628(2)
_cell_angle_gamma                79.792(2)
_cell_volume                     3812.69(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37439
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.0310
_cell_measurement_theta_min      2.2790
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.456
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -33.00   0.50    1.41    --  -48.14 -60.00  41.00  166
  2  ω    -63.00  17.00   0.50    1.41    --  -48.14  60.00-178.00  160
  3  ω    -22.00   6.00   0.50    1.41    --   48.14 -60.00  41.00   56
  4  ω     34.00 117.00   0.50    1.41    --   48.14  60.00-178.00  166
  5  ω   -152.00 -98.00   0.50    7.00    -- -104.00 -60.00  41.00  108
  6  ω    -67.00 -36.00   0.50    7.00    -- -104.00  60.00-178.00   62
  7  ω     35.00  60.00   0.50    7.00    --  106.93 -60.00  41.00   50
  8  ω     94.00 174.00   0.50    7.00    --  106.93  60.00-178.00  160
  9  ω   -107.00 -77.00   0.50    1.41    --  -48.14-125.00-180.00   60
 10  ω   -115.00 -89.00   0.50    1.41    --  -48.14-125.00  90.00   52
 11  ω    -20.00  26.00   0.50    1.41    --   48.14 -19.00  90.00   92
 12  ω     -6.00  28.00   0.50    1.41    --   48.14 -19.00-150.00   68
 13  ω     13.00  57.00   0.50    1.41    --   48.14 -60.00  41.00   88
 14  ω     25.00  95.00   0.50    1.41    --   48.14-125.00  60.00  140
 15  ω   -157.00 -94.00   0.50    7.00    -- -104.00 -19.00-120.00  126
 16  ω   -175.00 -94.00   0.50    7.00    -- -104.00 -19.00 -30.00  162
 17  ω   -175.00-114.00   0.50    7.00    -- -104.00 -19.00 -90.00  122
 18  ω    -64.00 -39.00   0.50    7.00    -- -104.00  57.00  90.00   50
 19  ω   -125.00 -48.00   0.50    7.00    -- -104.00 143.00 174.62  154
 20  ω    -63.00 -32.00   0.50    7.00    -- -104.00  57.00 -30.00   62
 21  ω    -63.00 -36.00   0.50    7.00    -- -104.00  57.00   0.00   54
 22  ω    -64.00 -39.00   0.50    7.00    -- -104.00  57.00-150.00   50
 23  ω   -159.00-133.00   0.50    7.00    -- -104.00 -99.00 150.00   52
 24  ω   -108.00 -77.00   0.50    7.00    -- -104.00 109.00 126.44   62
 25  ω   -113.00 -87.00   0.50    7.00    -- -104.00 -99.00 150.00   52
 26  ω     96.00 177.00   0.50    7.00    --  106.93  19.00 120.00  162
 27  ω     39.00  98.00   0.50    7.00    --  106.93 -99.00   0.00  118
 28  ω     39.00 106.00   0.50    7.00    --  106.93 -99.00 -60.00  134
 29  ω     46.00  98.00   0.50    7.00    --  106.93 -99.00 -30.00  104
 30  ω     37.00  84.00   0.50    7.00    --  106.93-125.00 120.00   94
 31  ω     35.00 101.00   0.50    7.00    --  106.93 -99.00 150.00  132
 32  ω    107.00 143.00   0.50    7.00    --  106.93  19.00-180.00   72
 33  ω     43.00  94.00   0.50    7.00    --  106.93 -99.00-180.00  102
 34  ω     38.00 105.00   0.50    7.00    --  106.93 -99.00  30.00  134
 35  ω     81.00 106.00   0.50    7.00    --  106.93 -99.00-120.00   50
 36  ω     59.00 105.00   0.50    7.00    --  106.93 -99.00  60.00   92
 37  ω     36.00  68.00   0.50    7.00    --  106.93 -99.00 120.00   64
 38  ω     37.00  76.00   0.50    7.00    --  106.93 -99.00-120.00   78
 39  ω     54.00  89.00   0.50    7.00    --  106.93 -99.00 -90.00   70
 40  ω     55.00 111.00   0.50    7.00    --  106.93-125.00 150.00  112
 41  ω     43.00  68.00   0.50    7.00    --  106.93 -57.00-150.00   50
 42  ω     38.00  63.00   0.50    7.00    --  106.93 -57.00-180.00   50
 43  ω   -154.00-128.00   0.50   16.00    -- -104.00 -60.00  41.00   52
 44  ω   -108.00 -83.00   0.50   16.00    -- -104.00 109.00 166.76   50
 45  ω   -108.00 -83.00   0.50   16.00    -- -104.00 111.00  70.71   50
 46  ω     83.00 108.00   0.50   16.00    --  106.93-111.00 -54.49   50
 47  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 48  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 49  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 50  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 51  ω    -44.00 -19.00   0.50   15.00    --  -48.26  60.00-178.00   50
 52  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 53  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 54  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 55  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 56  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 57  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 58  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 59  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 60  ω    -44.00 -19.00   0.50   15.00    --  -48.26  60.00-178.00   50
 61  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 62  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 63  ω     53.00  78.00   0.50   15.00    --   48.26  60.00-178.00   50
 64  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 65  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 66  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 67  ω    -44.00 -19.00   0.50   15.00    --  -48.26  60.00-178.00   50
 68  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 69  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 70  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 71  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 72  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 73  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 74  ω   -156.00-131.00   0.50   16.00    -- -104.00 -60.00  41.00   50
 75  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 76  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 77  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 78  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 79  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 80  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 81  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
 82  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 83  ω    -68.00 -43.00   0.50   16.00    -- -104.00  60.00-178.00   50
 84  ω     53.00  78.00   0.50   15.00    --   48.26  60.00-178.00   50
 85  ω     35.00  60.00   0.50   16.00    --  106.93 -60.00  41.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0975730000
_diffrn_orient_matrix_UB_12      -0.0140767000
_diffrn_orient_matrix_UB_13      -0.0204745000
_diffrn_orient_matrix_UB_21      -0.0596407000
_diffrn_orient_matrix_UB_22      0.0766226000
_diffrn_orient_matrix_UB_23      0.0542049000
_diffrn_orient_matrix_UB_31      0.0140121000
_diffrn_orient_matrix_UB_32      0.0714237000
_diffrn_orient_matrix_UB_33      -0.0580472000
_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                13013
_reflns_number_total             15613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         15613
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²+0.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-C59 = C61A-C59 = C90-C87 = C90A-C87
 1.5 with sigma of 0.01
 H33B-C33
 1.54 with sigma of 0.01
 C91A-C90A = C92A-C90A = C92-C90 = C93A-C90A = C93-C90 = C91-C90
 1.54 with sigma of 0.01
 C92-C91 \\sim C93-C92 \\sim C93-C91
 with sigma of 0.02
 C50-C49 \\sim C51-C49 \\sim C51-C50
 with sigma of 0.02
 C63-C62 \\sim C64-C63 \\sim C64-C62
 with sigma of 0.02
 C57-C56 \\sim C57-C55 \\sim C56-C55
 with sigma of 0.02
 C93A-C92A \\sim C92A-C91A \\sim C93A-C91A
 with sigma of 0.02
 C63A-C62A \\sim C64A-C63A \\sim C64A-C62A
 with sigma of 0.02
 C51A-C50A \\sim C51A-C49A \\sim C50A-C49A
 with sigma of 0.02
 C56A-C55A \\sim C57A-C56A \\sim C57A-C55A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim C64A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C90 \\sim C91 \\sim C92 \\sim C93 \\sim C90A \\sim C91A \\sim C92A \\sim C93A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C55 \\sim C57 \\sim C56 \\sim C55A \\sim C57A \\sim C56A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C49 \\sim C50 \\sim C51 \\sim C49A \\sim C50A \\sim C51A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C48, C49, C50, C51, C49A, C50A, C51A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C87, C90, C91, C92, C93, C90A, C91A, C92A, C93A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C61, C62, C63, C64, C61A, C62A, C63A, C64A, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C53, C55, C57, C56, C55A, C57A, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(3)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(3)
 Sof(C90A)=Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C92A)=Sof(H92D)=
 Sof(H92E)=Sof(H92F)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(4)
 Sof(C90)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C72(H72), C21(H21), C89(H89), C76(H76), C26(H26), C37(H37), C20(H20),
 C18(H18), C60(H60), C71(H71), C58(H58), C23(H23), C44(H44), C74(H74), C24(H24),
  C40(H40), C38(H38), C69(H69), C47(H47), C88(H88), C86(H86), C45(H45)
6.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C29(H29A,H29B,H29C), C34(H34A,
 H34B,H34C), C30(H30A,H30B,H30C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C85(H85A,H85B,H85C), C62(H62A,H62B,H62C), C91(H91A,H91B,H91C), C63(H63A,H63B,
 H63C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C64(H64A,H64B,H64C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C62A(H62D,H62E,H62F), C63A(H63D,H63E,
 H63F), C64A(H64D,H64E,H64F), C55A(H55D,H55E,H55F), C57A(H57D,H57E,H57F),
 C56A(H56D,H56E,H56F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C51A(H51D,
 H51E,H51F), C91A(H91D,H91E,H91F), C92A(H92D,H92E,H92F), C93A(H93D,H93E,H93F)
;
_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
N13 N 0.68984(9) 0.48353(8) 0.72047(7) 0.0320(3) Uani 1 1 d . . . . .
N65 N 0.92893(9) 0.37402(8) 0.75581(7) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.73336(9) 0.67695(8) 0.81818(7) 0.0318(3) Uani 1 1 d . . . . .
N35 N 0.80596(9) 0.37543(9) 0.64492(7) 0.0328(3) Uani 1 1 d . . . . .
N14 N 0.56507(9) 0.58674(9) 0.79390(7) 0.0331(3) Uani 1 1 d . . . . .
C11 C 0.84903(10) 0.44280(10) 0.74936(8) 0.0300(3) Uani 1 1 d . . . . .
C2 C 0.74330(10) 0.58774(10) 0.79085(8) 0.0302(3) Uani 1 1 d . . . . .
C1 C 0.66703(10) 0.55301(10) 0.76779(8) 0.0314(3) Uani 1 1 d . . . . .
C10 C 0.83475(10) 0.52662(10) 0.78792(8) 0.0299(3) Uani 1 1 d . . . . .
C12 C 0.78164(11) 0.43429(10) 0.70517(8) 0.0303(3) Uani 1 1 d . . . . .
C22 C 0.52055(11) 0.61483(10) 0.86484(8) 0.0320(3) Uani 1 1 d . . . . .
C17 C 0.41773(11) 0.64627(10) 0.86998(8) 0.0325(3) Uani 1 1 d . . . . .
C43 C 0.74382(12) 0.31962(10) 0.62463(8) 0.0342(3) Uani 1 1 d . . . . .
C66 C 1.00606(11) 0.39234(10) 0.78619(8) 0.0324(3) Uani 1 1 d . . . . .
C73 C 0.94561(11) 0.27812(10) 0.74101(8) 0.0326(3) Uani 1 1 d . . . . .
C36 C 0.89926(11) 0.35648(10) 0.59744(8) 0.0330(3) Uani 1 1 d . . . . .
C7 C 0.79929(11) 0.69988(10) 0.85754(8) 0.0329(3) Uani 1 1 d . . . . .
C8 C 0.88648(11) 0.64324(10) 0.86805(8) 0.0335(3) Uani 1 1 d . . . . .
C4 C 0.66277(11) 0.75710(10) 0.81361(8) 0.0340(3) Uani 1 1 d . . . . .
C72 C 0.88259(12) 0.22226(11) 0.72553(8) 0.0361(3) Uani 1 1 d . . . . .
H72 H 0.816960 0.247544 0.720308 0.043 Uiso 1 1 calc R U . . .
C16 C 0.39811(11) 0.63266(10) 0.80012(8) 0.0328(3) Uani 1 1 d . . . . .
C77 C 1.00831(11) 0.47358(10) 0.82146(8) 0.0327(3) Uani 1 1 d . . . . .
C21 C 0.56163(11) 0.61003(11) 0.92450(9) 0.0363(3) Uani 1 1 d . . . . .
H21 H 0.630888 0.587814 0.921104 0.044 Uiso 1 1 calc R U . . .
C89 C 0.59165(12) 0.77588(11) 0.77254(9) 0.0384(3) Uani 1 1 d . . . . .
H89 H 0.584828 0.731345 0.739449 0.046 Uiso 1 1 calc R U . . .
C15 C 0.48935(11) 0.59455(11) 0.75495(9) 0.0339(3) Uani 1 1 d . . . . .
C76 C 1.09397(11) 0.47141(10) 0.85054(9) 0.0354(3) Uani 1 1 d . . . . .
H76 H 1.099337 0.524796 0.875507 0.043 Uiso 1 1 calc R U . . .
C26 C 0.31001(11) 0.64573(11) 0.77437(9) 0.0361(3) Uani 1 1 d . . . . .
H26 H 0.248334 0.672708 0.804642 0.043 Uiso 1 1 calc R U . . .
C42 C 0.79977(12) 0.26245(11) 0.56681(8) 0.0355(3) Uani 1 1 d . . . . .
C37 C 0.98214(12) 0.39892(11) 0.59228(9) 0.0386(3) Uani 1 1 d . . . . .
H37 H 0.982194 0.446758 0.624943 0.046 Uiso 1 1 calc R U . . .
C41 C 0.89855(12) 0.28702(11) 0.54884(8) 0.0349(3) Uani 1 1 d . . . . .
C19 C 0.39626(12) 0.67329(11) 0.99678(9) 0.0366(3) Uani 1 1 d . . . . .
C67 C 1.07921(12) 0.31256(10) 0.78176(9) 0.0356(3) Uani 1 1 d . . . . .
C68 C 1.03999(12) 0.23945(11) 0.75339(9) 0.0359(3) Uani 1 1 d . . . . .
C6 C 0.76784(12) 0.79086(10) 0.88349(9) 0.0360(3) Uani 1 1 d . . . . .
C75 C 1.17092(12) 0.39552(11) 0.84467(9) 0.0374(3) Uani 1 1 d . . . . .
C5 C 0.67961(12) 0.82724(11) 0.85622(9) 0.0384(3) Uani 1 1 d . . . . .
C20 C 0.49790(12) 0.63891(11) 0.98956(9) 0.0380(3) Uani 1 1 d . . . . .
H20 H 0.524915 0.635015 1.031053 0.046 Uiso 1 1 calc R U . . .
C18 C 0.35675(11) 0.67710(11) 0.93581(8) 0.0345(3) Uani 1 1 d . . . . .
H18 H 0.287810 0.700864 0.939197 0.041 Uiso 1 1 calc R U . . .
C59 C 0.90974(12) 0.77418(11) 0.93900(10) 0.0407(4) Uani 1 1 d D . . . .
C60 C 0.82316(12) 0.82748(11) 0.92457(10) 0.0400(4) Uani 1 1 d . . . . .
H60 H 0.802197 0.888860 0.942934 0.048 Uiso 1 1 calc R U . . .
C71 C 0.91750(13) 0.12878(11) 0.71785(9) 0.0416(4) Uani 1 1 d . . . . .
H71 H 0.875113 0.090385 0.705951 0.050 Uiso 1 1 calc R U . . .
C58 C 0.93916(12) 0.68474(11) 0.91020(9) 0.0383(3) Uani 1 1 d . . . . .
H58 H 0.998671 0.649409 0.919601 0.046 Uiso 1 1 calc R U . . .
C23 C 0.49503(12) 0.57049(12) 0.68418(9) 0.0413(4) Uani 1 1 d . . . . .
H23 H 0.557161 0.546241 0.653262 0.050 Uiso 1 1 calc R U . . .
C44 C 0.64483(13) 0.31383(13) 0.65445(10) 0.0434(4) Uani 1 1 d . . . . .
H44 H 0.607395 0.352077 0.694030 0.052 Uiso 1 1 calc R U . . .
C25 C 0.31247(12) 0.61943(11) 0.70486(9) 0.0383(3) Uani 1 1 d . . . . .
C74 C 1.16272(12) 0.31564(11) 0.80911(9) 0.0385(3) Uani 1 1 d . . . . .
H74 H 1.214769 0.263522 0.803830 0.046 Uiso 1 1 calc R U . . .
C31 C 0.32744(13) 0.70500(13) 1.06916(9) 0.0430(4) Uani 1 1 d . . . . .
C39 C 1.06755(13) 0.29842(13) 0.48848(9) 0.0433(4) Uani 1 1 d . . . . .
C24 C 0.40624(13) 0.58336(13) 0.66064(9) 0.0429(4) Uani 1 1 d . . . . .
H24 H 0.408615 0.567148 0.612522 0.052 Uiso 1 1 calc R U . . .
C40 C 0.98333(13) 0.25748(12) 0.49485(9) 0.0407(4) Uani 1 1 d . . . . .
H40 H 0.983523 0.209327 0.462394 0.049 Uiso 1 1 calc R U . . .
C78 C 1.26381(12) 0.39561(11) 0.87591(10) 0.0425(4) Uani 1 1 d . . . . .
C38 C 1.06459(13) 0.36875(13) 0.53768(9) 0.0431(4) Uani 1 1 d . . . . .
H38 H 1.121604 0.397075 0.533487 0.052 Uiso 1 1 calc R U . . .
C69 C 1.07329(13) 0.14502(11) 0.74551(10) 0.0429(4) Uani 1 1 d . . . . .
H69 H 1.137712 0.119303 0.752915 0.051 Uiso 1 1 calc R U . . .
C47 C 0.75563(14) 0.19810(12) 0.53812(9) 0.0437(4) Uani 1 1 d . . . . .
H47 H 0.793425 0.158813 0.499251 0.052 Uiso 1 1 calc R U . . .
C70 C 1.01280(14) 0.08818(11) 0.72686(10) 0.0438(4) Uani 1 1 d . . . . .
C61 C 0.9756(13) 0.8112(13) 0.9838(12) 0.0475(17) Uani 0.595(8) 1 d D U P A 1
C88 C 0.53061(14) 0.86176(12) 0.78117(10) 0.0466(4) Uani 1 1 d . . . . .
H88 H 0.480488 0.874517 0.754068 0.056 Uiso 1 1 calc R U . . .
C27 C 0.21780(13) 0.62604(13) 0.67443(10) 0.0452(4) Uani 1 1 d . . . . .
C46 C 0.65657(16) 0.19134(14) 0.56626(11) 0.0512(4) Uani 1 1 d . . . . .
C28 C 0.12353(13) 0.66899(14) 0.72861(11) 0.0494(4) Uani 1 1 d . . . . .
H28A H 0.130098 0.730433 0.743293 0.074 Uiso 1 1 calc R U . . .
H28B H 0.114782 0.630596 0.770317 0.074 Uiso 1 1 calc R U . . .
H28C H 0.065290 0.673473 0.706958 0.074 Uiso 1 1 calc R U . . .
C79 C 1.25327(14) 0.48034(13) 0.92368(12) 0.0495(4) Uani 1 1 d . . . . .
H79A H 1.245587 0.535550 0.895667 0.074 Uiso 1 1 calc R U . . .
H79B H 1.313132 0.476624 0.943414 0.074 Uiso 1 1 calc R U . . .
H79C H 1.194333 0.483223 0.962607 0.074 Uiso 1 1 calc R U . . .
C80 C 1.27954(15) 0.31148(13) 0.92189(12) 0.0527(5) Uani 1 1 d . . . . .
H80A H 1.221438 0.314371 0.961495 0.079 Uiso 1 1 calc R U . . .
H80B H 1.339725 0.310931 0.940712 0.079 Uiso 1 1 calc R U . . .
H80C H 1.287488 0.255461 0.892800 0.079 Uiso 1 1 calc R U . . .
C86 C 0.61755(14) 0.91282(12) 0.86362(11) 0.0486(4) Uani 1 1 d . . . . .
H86 H 0.628455 0.959490 0.893162 0.058 Uiso 1 1 calc R U . . .
C45 C 0.60308(14) 0.24995(14) 0.62402(11) 0.0511(4) Uani 1 1 d . . . . .
H45 H 0.535256 0.245665 0.643128 0.061 Uiso 1 1 calc R U . . .
C87 C 0.53934(15) 0.93032(12) 0.82778(12) 0.0518(5) Uani 1 1 d D . . . .
C81 C 1.35551(13) 0.39201(14) 0.81409(12) 0.0530(5) Uani 1 1 d . . . . .
H81A H 1.365397 0.335251 0.785495 0.079 Uiso 1 1 calc R U . . .
H81B H 1.415001 0.393576 0.833287 0.079 Uiso 1 1 calc R U . . .
H81C H 1.344489 0.444904 0.784150 0.079 Uiso 1 1 calc R U . . .
C53 C 1.16119(15) 0.26838(15) 0.42880(11) 0.0554(5) Uani 1 1 d . . . . .
C82 C 1.04449(17) -0.01648(13) 0.71713(13) 0.0576(5) Uani 1 1 d . . . . .
C32 C 0.28265(17) 0.80631(14) 1.06776(11) 0.0561(5) Uani 1 1 d . . . . .
H32A H 0.336448 0.842314 1.058536 0.084 Uiso 1 1 calc R U . . .
H32B H 0.237866 0.826027 1.113805 0.084 Uiso 1 1 calc R U . . .
H32C H 0.244822 0.815789 1.030032 0.084 Uiso 1 1 calc R U . . .
C33 C 0.24384(16) 0.64781(17) 1.08442(12) 0.0614(5) Uani 1 1 d D . . . .
H33A H 0.209301 0.652239 1.044844 0.092 Uiso 1 1 calc R U . . .
H33B H 0.196049 0.671161 1.128473 0.092 Uiso 1 1 calc DR U . . .
H33C H 0.272814 0.583539 1.089688 0.092 Uiso 1 1 calc R U . . .
C29 C 0.22752(17) 0.68557(19) 0.60939(13) 0.0662(6) Uani 1 1 d . . . . .
H29A H 0.166754 0.691214 0.590513 0.099 Uiso 1 1 calc R U . . .
H29B H 0.285366 0.657204 0.572817 0.099 Uiso 1 1 calc R U . . .
H29C H 0.236693 0.746600 0.622998 0.099 Uiso 1 1 calc R U . . .
C34 C 0.38212(16) 0.69070(18) 1.13048(10) 0.0615(6) Uani 1 1 d . . . . .
H34A H 0.411380 0.625663 1.131796 0.092 Uiso 1 1 calc R U . . .
H34B H 0.334690 0.709913 1.175582 0.092 Uiso 1 1 calc R U . . .
H34C H 0.435315 0.727364 1.123337 0.092 Uiso 1 1 calc R U . . .
B9 B 0.91456(12) 0.54926(12) 0.82824(9) 0.0315(3) Uani 1 1 d . . . . .
C30 C 0.20570(16) 0.52883(17) 0.65402(13) 0.0627(6) Uani 1 1 d . . . . .
H30A H 0.198972 0.491603 0.696448 0.094 Uiso 1 1 calc R U . . .
H30B H 0.264628 0.500378 0.618361 0.094 Uiso 1 1 calc R U . . .
H30C H 0.145825 0.532731 0.634283 0.094 Uiso 1 1 calc R U . . .
C90 C 0.4657(2) 1.02290(16) 0.84008(17) 0.0652(9) Uani 0.895(6) 1 d D U P B 1
C83 C 1.14673(19) -0.04861(14) 0.73552(17) 0.0725(7) Uani 1 1 d . . . . .
H83A H 1.197347 -0.020718 0.703541 0.109 Uiso 1 1 calc R U . . .
H83B H 1.164592 -0.115570 0.729875 0.109 Uiso 1 1 calc R U . . .
H83C H 1.143606 -0.030074 0.784883 0.109 Uiso 1 1 calc R U . . .
C48 C 0.60356(19) 0.12395(18) 0.53411(14) 0.0701(7) Uani 1 1 d . . . . .
C84 C 1.0516(2) -0.04375(17) 0.63912(16) 0.0815(8) Uani 1 1 d . . . . .
H84A H 0.985209 -0.028502 0.627963 0.122 Uiso 1 1 calc R U . . .
H84B H 1.076317 -0.109869 0.631535 0.122 Uiso 1 1 calc R U . . .
H84C H 1.097669 -0.010292 0.608046 0.122 Uiso 1 1 calc R U . . .
C85 C 0.9667(2) -0.06377(16) 0.76508(18) 0.0784(7) Uani 1 1 d . . . . .
H85A H 0.958779 -0.043462 0.814705 0.118 Uiso 1 1 calc R U . . .
H85B H 0.989166 -0.130414 0.760438 0.118 Uiso 1 1 calc R U . . .
H85C H 0.902528 -0.047694 0.750770 0.118 Uiso 1 1 calc R U . . .
C62 C 1.0222(5) 0.7334(4) 1.0296(3) 0.0584(13) Uani 0.595(8) 1 d D U P A 1
H62A H 1.074308 0.689709 0.998176 0.088 Uiso 0.595(8) 1 calc R U P A 1
H62B H 0.969769 0.701401 1.054595 0.088 Uiso 0.595(8) 1 calc R U P A 1
H62C H 1.051581 0.760967 1.064387 0.088 Uiso 0.595(8) 1 calc R U P A 1
C91 C 0.3814(3) 1.0267(2) 0.8009(3) 0.0902(12) Uani 0.895(6) 1 d D U P B 1
H91A H 0.409543 1.012985 0.750092 0.135 Uiso 0.895(6) 1 calc R U P B 1
H91B H 0.340195 1.088213 0.807271 0.135 Uiso 0.895(6) 1 calc R U P B 1
H91C H 0.340103 0.981433 0.820058 0.135 Uiso 0.895(6) 1 calc R U P B 1
C63 C 1.0514(6) 0.8527(5) 0.9400(4) 0.0742(17) Uani 0.595(8) 1 d D U P A 1
H63A H 1.093194 0.873318 0.969504 0.111 Uiso 0.595(8) 1 calc R U P A 1
H63B H 1.019955 0.905401 0.916768 0.111 Uiso 0.595(8) 1 calc R U P A 1
H63C H 1.092953 0.807793 0.903714 0.111 Uiso 0.595(8) 1 calc R U P A 1
C92 C 0.5250(3) 1.0983(2) 0.8094(3) 0.0935(13) Uani 0.895(6) 1 d D U P B 1
H92A H 0.578099 1.100677 0.835194 0.140 Uiso 0.895(6) 1 calc R U P B 1
H92B H 0.479785 1.157753 0.814685 0.140 Uiso 0.895(6) 1 calc R U P B 1
H92C H 0.554754 1.084178 0.758825 0.140 Uiso 0.895(6) 1 calc R U P B 1
C93 C 0.4257(3) 1.0431(3) 0.9187(2) 0.1078(17) Uani 0.895(6) 1 d D U P B 1
H93A H 0.392225 0.993405 0.939650 0.162 Uiso 0.895(6) 1 calc R U P B 1
H93B H 0.377755 1.101073 0.925885 0.162 Uiso 0.895(6) 1 calc R U P B 1
H93C H 0.481070 1.048029 0.941642 0.162 Uiso 0.895(6) 1 calc R U P B 1
C49 C 0.6765(3) 0.0609(3) 0.4743(2) 0.0865(13) Uani 0.746(5) 1 d D U P C 1
H49A H 0.639790 0.020671 0.454225 0.130 Uiso 0.746(5) 1 calc R U P C 1
H49B H 0.729138 0.023479 0.494021 0.130 Uiso 0.746(5) 1 calc R U P C 1
H49C H 0.706838 0.098603 0.436757 0.130 Uiso 0.746(5) 1 calc R U P C 1
C50 C 0.5220(3) 0.1795(3) 0.5027(3) 0.1001(15) Uani 0.746(5) 1 d D U P C 1
H50A H 0.551787 0.217205 0.464975 0.150 Uiso 0.746(5) 1 calc R U P C 1
H50B H 0.474749 0.219222 0.540019 0.150 Uiso 0.746(5) 1 calc R U P C 1
H50C H 0.486639 0.137889 0.482707 0.150 Uiso 0.746(5) 1 calc R U P C 1
C64 C 0.9050(3) 0.8802(3) 1.0442(3) 0.0645(15) Uani 0.595(8) 1 d D U P A 1
H64A H 0.854481 0.848943 1.072860 0.097 Uiso 0.595(8) 1 calc R U P A 1
H64B H 0.871918 0.933206 1.022219 0.097 Uiso 0.595(8) 1 calc R U P A 1
H64C H 0.945247 0.901063 1.074882 0.097 Uiso 0.595(8) 1 calc R U P A 1
C51 C 0.5614(4) 0.0620(3) 0.5919(2) 0.1052(18) Uani 0.746(5) 1 d D U P C 1
H51A H 0.514161 0.099663 0.630517 0.158 Uiso 0.746(5) 1 calc R U P C 1
H51B H 0.616177 0.026599 0.610674 0.158 Uiso 0.746(5) 1 calc R U P C 1
H51C H 0.526829 0.019932 0.571733 0.158 Uiso 0.746(5) 1 calc R U P C 1
C55 C 1.1827(5) 0.3482(4) 0.3859(3) 0.099(2) Uani 0.559(5) 1 d D U P D 1
H55A H 1.242113 0.329211 0.347847 0.148 Uiso 0.559(5) 1 calc R U P D 1
H55B H 1.194764 0.395802 0.416457 0.148 Uiso 0.559(5) 1 calc R U P D 1
H55C H 1.125411 0.372447 0.365046 0.148 Uiso 0.559(5) 1 calc R U P D 1
C57 C 1.1528(4) 0.1883(4) 0.3819(3) 0.0890(18) Uani 0.559(5) 1 d D U P D 1
H57A H 1.095614 0.206068 0.359398 0.134 Uiso 0.559(5) 1 calc R U P D 1
H57B H 1.143062 0.135056 0.411182 0.134 Uiso 0.559(5) 1 calc R U P D 1
H57C H 1.214186 0.172636 0.344961 0.134 Uiso 0.559(5) 1 calc R U P D 1
C56 C 1.2519(3) 0.2328(4) 0.4649(3) 0.0843(16) Uani 0.559(5) 1 d D U P D 1
H56A H 1.312661 0.213425 0.427965 0.126 Uiso 0.559(5) 1 calc R U P D 1
H56B H 1.237659 0.180563 0.494359 0.126 Uiso 0.559(5) 1 calc R U P D 1
H56C H 1.261845 0.282156 0.494827 0.126 Uiso 0.559(5) 1 calc R U P D 1
C61A C 0.968(2) 0.817(2) 0.9848(19) 0.056(3) Uani 0.405(8) 1 d D U P A 2
C62A C 0.9837(7) 0.7627(6) 1.0410(4) 0.0583(17) Uani 0.405(8) 1 d D U P A 2
H62D H 1.006700 0.698631 1.024047 0.087 Uiso 0.405(8) 1 calc R U P A 2
H62E H 0.920898 0.767887 1.076611 0.087 Uiso 0.405(8) 1 calc R U P A 2
H62F H 1.034403 0.783070 1.062385 0.087 Uiso 0.405(8) 1 calc R U P A 2
C63A C 1.0809(6) 0.8139(6) 0.9286(5) 0.0595(19) Uani 0.405(8) 1 d D U P A 2
H63D H 1.123661 0.843407 0.952126 0.089 Uiso 0.405(8) 1 calc R U P A 2
H63E H 1.071232 0.846827 0.885580 0.089 Uiso 0.405(8) 1 calc R U P A 2
H63F H 1.112687 0.750105 0.915561 0.089 Uiso 0.405(8) 1 calc R U P A 2
C64A C 0.9341(5) 0.9186(5) 1.0001(5) 0.073(2) Uani 0.405(8) 1 d D U P A 2
H64D H 0.865914 0.929995 1.029288 0.109 Uiso 0.405(8) 1 calc R U P A 2
H64E H 0.935190 0.950214 0.955189 0.109 Uiso 0.405(8) 1 calc R U P A 2
H64F H 0.978989 0.941565 1.025831 0.109 Uiso 0.405(8) 1 calc R U P A 2
C55A C 1.1269(4) 0.2768(5) 0.3551(3) 0.0732(18) Uani 0.441(5) 1 d D U P D 2
H55D H 1.095812 0.340403 0.349661 0.110 Uiso 0.441(5) 1 calc R U P D 2
H55E H 1.078534 0.236416 0.354162 0.110 Uiso 0.441(5) 1 calc R U P D 2
H55F H 1.185277 0.258803 0.315994 0.110 Uiso 0.441(5) 1 calc R U P D 2
C57A C 1.2053(5) 0.1734(4) 0.4378(4) 0.084(2) Uani 0.441(5) 1 d D U P D 2
H57D H 1.265085 0.154719 0.399945 0.127 Uiso 0.441(5) 1 calc R U P D 2
H57E H 1.156616 0.133752 0.435212 0.127 Uiso 0.441(5) 1 calc R U P D 2
H57F H 1.223667 0.167718 0.484201 0.127 Uiso 0.441(5) 1 calc R U P D 2
C56A C 1.2385(4) 0.3323(5) 0.4221(4) 0.081(2) Uani 0.441(5) 1 d D U P D 2
H56D H 1.292207 0.313376 0.380014 0.121 Uiso 0.441(5) 1 calc R U P D 2
H56E H 1.266731 0.328723 0.464713 0.121 Uiso 0.441(5) 1 calc R U P D 2
H56F H 1.205876 0.395585 0.417170 0.121 Uiso 0.441(5) 1 calc R U P D 2
C49A C 0.6094(10) 0.1392(10) 0.4565(6) 0.097(4) Uani 0.254(5) 1 d D U P C 2
H49D H 0.677891 0.144921 0.433328 0.146 Uiso 0.254(5) 1 calc R U P C 2
H49E H 0.563481 0.195542 0.450602 0.146 Uiso 0.254(5) 1 calc R U P C 2
H49F H 0.590751 0.087047 0.434779 0.146 Uiso 0.254(5) 1 calc R U P C 2
C50A C 0.4853(9) 0.1382(9) 0.5701(7) 0.095(4) Uani 0.254(5) 1 d D U P C 2
H50D H 0.453116 0.200425 0.561669 0.142 Uiso 0.254(5) 1 calc R U P C 2
H50E H 0.476390 0.129435 0.621450 0.142 Uiso 0.254(5) 1 calc R U P C 2
H50F H 0.454983 0.093434 0.548958 0.142 Uiso 0.254(5) 1 calc R U P C 2
C51A C 0.6509(10) 0.0305(8) 0.5500(8) 0.105(4) Uani 0.254(5) 1 d D U P C 2
H51D H 0.620560 -0.015189 0.529982 0.157 Uiso 0.254(5) 1 calc R U P C 2
H51E H 0.640801 0.024387 0.601700 0.157 Uiso 0.254(5) 1 calc R U P C 2
H51F H 0.722761 0.020677 0.528880 0.157 Uiso 0.254(5) 1 calc R U P C 2
C90A C 0.515(2) 1.0303(7) 0.8130(13) 0.081(4) Uani 0.105(6) 1 d D U P B 2
C91A C 0.424(2) 1.051(2) 0.7799(17) 0.097(5) Uani 0.105(6) 1 d D U P B 2
H91D H 0.425682 1.001118 0.745887 0.146 Uiso 0.105(6) 1 calc R U P B 2
H91E H 0.423568 1.108773 0.755030 0.146 Uiso 0.105(6) 1 calc R U P B 2
H91F H 0.362622 1.055886 0.817336 0.146 Uiso 0.105(6) 1 calc R U P B 2
C92A C 0.586(2) 1.0901(16) 0.7709(17) 0.089(6) Uani 0.105(6) 1 d D U P B 2
H92D H 0.589000 1.082716 0.719928 0.134 Uiso 0.105(6) 1 calc R U P B 2
H92E H 0.653321 1.070782 0.780140 0.134 Uiso 0.105(6) 1 calc R U P B 2
H92F H 0.561647 1.154595 0.786051 0.134 Uiso 0.105(6) 1 calc R U P B 2
C93A C 0.481(2) 1.0777(18) 0.8872(15) 0.090(5) Uani 0.105(6) 1 d D U P B 2
H93D H 0.463644 1.144160 0.882353 0.135 Uiso 0.105(6) 1 calc R U P B 2
H93E H 0.534977 1.064315 0.913013 0.135 Uiso 0.105(6) 1 calc R U P B 2
H93F H 0.421994 1.054936 0.913665 0.135 Uiso 0.105(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N13 C1 1.3267(19) . ?
N13 C12 1.3275(19) . ?
N65 C11 1.3952(19) . ?
N65 C66 1.3935(18) . ?
N65 C73 1.4191(19) . ?
N3 C2 1.3981(19) . ?
N3 C7 1.3934(18) . ?
N3 C4 1.4165(19) . ?
N35 C12 1.3989(19) . ?
N35 C43 1.4092(18) . ?
N35 C36 1.402(2) . ?
N14 C1 1.4005(18) . ?
N14 C22 1.404(2) . ?
N14 C15 1.4072(18) . ?
C11 C10 1.411(2) . ?
C11 C12 1.4154(19) . ?
C2 C1 1.4093(19) . ?
C2 C10 1.416(2) . ?
C10 B9 1.566(2) . ?
C22 C17 1.406(2) . ?
C22 C21 1.384(2) . ?
C17 C16 1.450(2) . ?
C17 C18 1.393(2) . ?
C43 C42 1.402(2) . ?
C43 C44 1.392(2) . ?
C66 C77 1.394(2) . ?
C66 C67 1.407(2) . ?
C73 C72 1.384(2) . ?
C73 C68 1.406(2) . ?
C36 C37 1.394(2) . ?
C36 C41 1.397(2) . ?
C7 C8 1.400(2) . ?
C7 C6 1.401(2) . ?
C8 C58 1.412(2) . ?
C8 B9 1.539(2) . ?
C4 C89 1.384(2) . ?
C4 C5 1.409(2) . ?
C72 H72 0.9500 . ?
C72 C71 1.382(2) . ?
C16 C15 1.402(2) . ?
C16 C26 1.401(2) . ?
C77 C76 1.417(2) . ?
C77 B9 1.545(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(2) . ?
C89 H89 0.9500 . ?
C89 C88 1.388(2) . ?
C15 C23 1.392(2) . ?
C76 H76 0.9500 . ?
C76 C75 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(2) . ?
C42 C41 1.454(2) . ?
C42 C47 1.396(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(2) . ?
C41 C40 1.400(2) . ?
C19 C20 1.393(2) . ?
C19 C18 1.395(2) . ?
C19 C31 1.534(2) . ?
C67 C68 1.454(2) . ?
C67 C74 1.382(2) . ?
C68 C69 1.392(2) . ?
C6 C5 1.453(2) . ?
C6 C60 1.388(2) . ?
C75 C74 1.404(2) . ?
C75 C78 1.538(2) . ?
C5 C86 1.391(2) . ?
C20 H20 0.9500 . ?
C18 H18 0.9500 . ?
C59 C60 1.399(2) . ?
C59 C58 1.396(2) . ?
C59 C61 1.552(6) . ?
C59 C61A 1.528(9) . ?
C60 H60 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.402(3) . ?
C58 H58 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(2) . ?
C25 C24 1.412(2) . ?
C25 C27 1.540(2) . ?
C74 H74 0.9500 . ?
C31 C32 1.523(3) . ?
C31 C33 1.536(3) . ?
C31 C34 1.530(3) . ?
C39 C40 1.395(3) . ?
C39 C38 1.401(3) . ?
C39 C53 1.541(3) . ?
C24 H24 0.9500 . ?
C40 H40 0.9500 . ?
C78 C79 1.527(3) . ?
C78 C80 1.536(3) . ?
C78 C81 1.540(3) . ?
C38 H38 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.390(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.390(3) . ?
C70 C82 1.536(2) . ?
C61 C62 1.58(2) . ?
C61 C63 1.43(3) . ?
C61 C64 1.590(18) . ?
C88 H88 0.9500 . ?
C88 C87 1.397(3) . ?
C27 C28 1.529(3) . ?
C27 C29 1.524(3) . ?
C27 C30 1.542(3) . ?
C46 C45 1.404(3) . ?
C46 C48 1.545(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C86 H86 0.9500 . ?
C86 C87 1.396(3) . ?
C45 H45 0.9500 . ?
C87 C90 1.546(3) . ?
C87 C90A 1.501(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C53 C55 1.475(6) . ?
C53 C57 1.530(5) . ?
C53 C56 1.579(5) . ?
C53 C55A 1.588(6) . ?
C53 C57A 1.458(6) . ?
C53 C56A 1.541(6) . ?
C82 C83 1.533(3) . ?
C82 C84 1.535(3) . ?
C82 C85 1.532(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C90 C91 1.517(4) . ?
C90 C92 1.545(4) . ?
C90 C93 1.507(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C48 C49 1.551(4) . ?
C48 C50 1.513(5) . ?
C48 C51 1.525(5) . ?
C48 C49A 1.496(13) . ?
C48 C50A 1.619(12) . ?
C48 C51A 1.485(14) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61A C62A 1.37(4) . ?
C61A C63A 1.69(4) . ?
C61A C64A 1.51(3) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C90A C91A 1.525(10) . ?
C90A C92A 1.544(10) . ?
C90A C93A 1.536(10) . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N13 C12 120.22(12) . . ?
C11 N65 C73 130.59(12) . . ?
C66 N65 C11 121.44(12) . . ?
C66 N65 C73 107.76(12) . . ?
C2 N3 C4 130.84(12) . . ?
C7 N3 C2 121.38(12) . . ?
C7 N3 C4 107.78(12) . . ?
C12 N35 C43 126.00(13) . . ?
C12 N35 C36 125.65(12) . . ?
C36 N35 C43 108.17(12) . . ?
C1 N14 C22 125.29(12) . . ?
C1 N14 C15 126.31(13) . . ?
C22 N14 C15 108.34(12) . . ?
N65 C11 C10 118.71(12) . . ?
N65 C11 C12 123.79(13) . . ?
C10 C11 C12 117.48(13) . . ?
N3 C2 C1 124.43(13) . . ?
N3 C2 C10 118.36(12) . . ?
C1 C2 C10 117.18(13) . . ?
N13 C1 N14 116.52(12) . . ?
N13 C1 C2 120.30(13) . . ?
N14 C1 C2 123.16(13) . . ?
C11 C10 C2 116.99(13) . . ?
C11 C10 B9 121.48(13) . . ?
C2 C10 B9 121.49(13) . . ?
N13 C12 N35 116.75(12) . . ?
N13 C12 C11 119.79(13) . . ?
N35 C12 C11 123.46(13) . . ?
N14 C22 C17 108.63(13) . . ?
C21 C22 N14 130.01(14) . . ?
C21 C22 C17 121.24(14) . . ?
C22 C17 C16 106.98(13) . . ?
C18 C17 C22 119.46(14) . . ?
C18 C17 C16 133.44(14) . . ?
C42 C43 N35 108.44(13) . . ?
C44 C43 N35 129.98(15) . . ?
C44 C43 C42 121.55(14) . . ?
N65 C66 C67 109.38(13) . . ?
C77 C66 N65 126.39(13) . . ?
C77 C66 C67 124.00(13) . . ?
C72 C73 N65 130.94(14) . . ?
C72 C73 C68 120.28(14) . . ?
C68 C73 N65 108.35(13) . . ?
C37 C36 N35 129.50(14) . . ?
C37 C36 C41 121.27(14) . . ?
C41 C36 N35 109.15(13) . . ?
N3 C7 C8 126.18(13) . . ?
N3 C7 C6 109.79(13) . . ?
C8 C7 C6 123.99(14) . . ?
C7 C8 C58 113.89(14) . . ?
C7 C8 B9 116.17(13) . . ?
C58 C8 B9 129.78(14) . . ?
C89 C4 N3 131.36(14) . . ?
C89 C4 C5 120.09(14) . . ?
C5 C4 N3 108.34(13) . . ?
C73 C72 H72 120.8 . . ?
C71 C72 C73 118.35(15) . . ?
C71 C72 H72 120.8 . . ?
C15 C16 C17 107.39(13) . . ?
C26 C16 C17 132.72(15) . . ?
C26 C16 C15 119.78(14) . . ?
C66 C77 C76 114.31(13) . . ?
C66 C77 B9 115.94(13) . . ?
C76 C77 B9 129.55(14) . . ?
C22 C21 H21 121.2 . . ?
C22 C21 C20 117.60(14) . . ?
C20 C21 H21 121.2 . . ?
C4 C89 H89 121.0 . . ?
C4 C89 C88 118.00(16) . . ?
C88 C89 H89 121.0 . . ?
C16 C15 N14 108.52(13) . . ?
C23 C15 N14 130.04(14) . . ?
C23 C15 C16 121.44(13) . . ?
C77 C76 H76 118.1 . . ?
C75 C76 C77 123.89(14) . . ?
C75 C76 H76 118.1 . . ?
C16 C26 H26 119.9 . . ?
C25 C26 C16 120.26(15) . . ?
C25 C26 H26 119.9 . . ?
C43 C42 C41 107.24(13) . . ?
C47 C42 C43 119.58(15) . . ?
C47 C42 C41 133.17(16) . . ?
C36 C37 H37 121.2 . . ?
C38 C37 C36 117.58(15) . . ?
C38 C37 H37 121.2 . . ?
C36 C41 C42 106.91(13) . . ?
C36 C41 C40 119.72(14) . . ?
C40 C41 C42 133.33(14) . . ?
C20 C19 C18 118.12(15) . . ?
C20 C19 C31 122.14(15) . . ?
C18 C19 C31 119.74(14) . . ?
C66 C67 C68 106.63(13) . . ?
C74 C67 C66 118.89(14) . . ?
C74 C67 C68 134.13(14) . . ?
C73 C68 C67 107.20(13) . . ?
C69 C68 C73 120.10(14) . . ?
C69 C68 C67 132.25(14) . . ?
C7 C6 C5 106.62(13) . . ?
C60 C6 C7 119.13(14) . . ?
C60 C6 C5 134.20(15) . . ?
C76 C75 C74 118.49(14) . . ?
C76 C75 C78 122.75(14) . . ?
C74 C75 C78 118.76(14) . . ?
C4 C5 C6 107.16(13) . . ?
C86 C5 C4 120.26(15) . . ?
C86 C5 C6 132.56(15) . . ?
C21 C20 C19 123.08(15) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C17 C18 C19 120.43(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C60 C59 C61 122.7(7) . . ?
C60 C59 C61A 118.7(12) . . ?
C58 C59 C60 118.35(14) . . ?
C58 C59 C61 118.9(7) . . ?
C58 C59 C61A 122.9(12) . . ?
C6 C60 C59 120.13(14) . . ?
C6 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C72 C71 H71 118.6 . . ?
C72 C71 C70 122.82(15) . . ?
C70 C71 H71 118.6 . . ?
C8 C58 H58 117.8 . . ?
C59 C58 C8 124.46(15) . . ?
C59 C58 H58 117.8 . . ?
C15 C23 H23 121.4 . . ?
C24 C23 C15 117.26(15) . . ?
C24 C23 H23 121.4 . . ?
C43 C44 H44 121.4 . . ?
C45 C44 C43 117.28(17) . . ?
C45 C44 H44 121.4 . . ?
C26 C25 C24 118.11(14) . . ?
C26 C25 C27 123.06(15) . . ?
C24 C25 C27 118.82(15) . . ?
C67 C74 C75 120.26(14) . . ?
C67 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C19 C31 C33 108.80(15) . . ?
C32 C31 C19 109.73(15) . . ?
C32 C31 C33 110.03(17) . . ?
C32 C31 C34 108.81(17) . . ?
C34 C31 C19 112.55(15) . . ?
C34 C31 C33 106.87(17) . . ?
C40 C39 C38 118.12(16) . . ?
C40 C39 C53 121.40(16) . . ?
C38 C39 C53 120.48(16) . . ?
C23 C24 C25 123.08(15) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.32(15) . . ?
C39 C40 H40 119.8 . . ?
C75 C78 C81 108.65(15) . . ?
C79 C78 C75 112.31(13) . . ?
C79 C78 C80 107.06(16) . . ?
C79 C78 C81 109.41(15) . . ?
C80 C78 C75 109.71(13) . . ?
C80 C78 C81 109.68(15) . . ?
C37 C38 C39 122.98(15) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.35(16) . . ?
C70 C69 H69 119.8 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.22(17) . . ?
C46 C47 H47 119.9 . . ?
C71 C70 C82 118.76(16) . . ?
C69 C70 C71 117.95(15) . . ?
C69 C70 C82 123.28(16) . . ?
C59 C61 C62 111.2(12) . . ?
C59 C61 C64 108.6(10) . . ?
C62 C61 C64 101.5(13) . . ?
C63 C61 C59 111.4(14) . . ?
C63 C61 C62 111.3(10) . . ?
C63 C61 C64 112.3(11) . . ?
C89 C88 H88 118.4 . . ?
C89 C88 C87 123.17(16) . . ?
C87 C88 H88 118.4 . . ?
C25 C27 C30 109.18(15) . . ?
C28 C27 C25 111.89(15) . . ?
C28 C27 C30 107.93(16) . . ?
C29 C27 C25 109.16(15) . . ?
C29 C27 C28 108.21(16) . . ?
C29 C27 C30 110.47(18) . . ?
C47 C46 C45 118.44(16) . . ?
C47 C46 C48 121.87(18) . . ?
C45 C46 C48 119.65(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C5 C86 H86 119.9 . . ?
C5 C86 C87 120.19(16) . . ?
C87 C86 H86 119.9 . . ?
C44 C45 C46 122.92(17) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.5 . . ?
C88 C87 C90 121.99(17) . . ?
C88 C87 C90A 122.1(9) . . ?
C86 C87 C88 117.74(16) . . ?
C86 C87 C90 120.27(18) . . ?
C86 C87 C90A 111.2(9) . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C39 C53 C56 107.9(2) . . ?
C39 C53 C55A 107.7(2) . . ?
C39 C53 C56A 113.8(3) . . ?
C55 C53 C39 109.3(3) . . ?
C55 C53 C57 111.2(4) . . ?
C55 C53 C56 108.9(4) . . ?
C57 C53 C39 113.3(2) . . ?
C57 C53 C56 106.0(3) . . ?
C57A C53 C39 109.8(3) . . ?
C57A C53 C55A 109.5(4) . . ?
C57A C53 C56A 111.9(4) . . ?
C56A C53 C55A 103.9(4) . . ?
C83 C82 C70 111.04(16) . . ?
C83 C82 C84 108.7(2) . . ?
C84 C82 C70 108.79(18) . . ?
C85 C82 C70 109.96(19) . . ?
C85 C82 C83 109.1(2) . . ?
C85 C82 C84 109.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 B9 C10 114.58(13) . . ?
C8 B9 C77 130.75(13) . . ?
C77 B9 C10 114.67(13) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C91 C90 C87 112.7(2) . . ?
C91 C90 C92 106.7(3) . . ?
C92 C90 C87 107.4(2) . . ?
C93 C90 C87 110.1(2) . . ?
C93 C90 C91 111.2(3) . . ?
C93 C90 C92 108.5(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C46 C48 C49 111.9(2) . . ?
C46 C48 C50A 112.1(4) . . ?
C50 C48 C46 108.2(2) . . ?
C50 C48 C49 108.5(3) . . ?
C50 C48 C51 111.6(3) . . ?
C51 C48 C46 109.4(2) . . ?
C51 C48 C49 107.2(3) . . ?
C49A C48 C46 110.9(4) . . ?
C49A C48 C50A 105.5(7) . . ?
C51A C48 C46 106.2(5) . . ?
C51A C48 C49A 114.0(7) . . ?
C51A C48 C50A 108.2(6) . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C61A C63A 102.8(18) . . ?
C62A C61A C59 111(2) . . ?
C62A C61A C63A 107.9(17) . . ?
C62A C61A C64A 117.4(18) . . ?
C64A C61A C59 114.3(18) . . ?
C64A C61A C63A 101(2) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C64A H64D 109.5 . . ?
C61A C64A H64E 109.5 . . ?
C61A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C57A H57D 109.5 . . ?
C53 C57A H57E 109.5 . . ?
C53 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C48 C49A H49D 109.5 . . ?
C48 C49A H49E 109.5 . . ?
C48 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48 C50A H50D 109.5 . . ?
C48 C50A H50E 109.5 . . ?
C48 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C48 C51A H51D 109.5 . . ?
C48 C51A H51E 109.5 . . ?
C48 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C87 C90A C91A 111.3(17) . . ?
C87 C90A C92A 127.3(18) . . ?
C87 C90A C93A 104.2(14) . . ?
C91A C90A C92A 103.3(12) . . ?
C91A C90A C93A 104.9(13) . . ?
C93A C90A C92A 103.9(12) . . ?
C90A C91A H91D 109.5 . . ?
C90A C91A H91E 109.5 . . ?
C90A C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C90A C92A H92D 109.5 . . ?
C90A C92A H92E 109.5 . . ?
C90A C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C90A C93A H93D 109.5 . . ?
C90A C93A H93E 109.5 . . ?
C90A C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N65 C11 C10 C2 -168.41(13) . . . . ?
N65 C11 C10 B9 9.1(2) . . . . ?
N65 C11 C12 N13 154.57(14) . . . . ?
N65 C11 C12 N35 -25.1(2) . . . . ?
N65 C66 C77 C76 176.68(15) . . . . ?
N65 C66 C77 B9 1.2(2) . . . . ?
N65 C66 C67 C68 -5.67(18) . . . . ?
N65 C66 C67 C74 -179.86(15) . . . . ?
N65 C73 C72 C71 -175.79(16) . . . . ?
N65 C73 C68 C67 4.35(18) . . . . ?
N65 C73 C68 C69 177.46(15) . . . . ?
N3 C2 C1 N13 155.46(14) . . . . ?
N3 C2 C1 N14 -26.3(2) . . . . ?
N3 C2 C10 C11 -169.56(13) . . . . ?
N3 C2 C10 B9 12.9(2) . . . . ?
N3 C7 C8 C58 179.77(15) . . . . ?
N3 C7 C8 B9 4.0(2) . . . . ?
N3 C7 C6 C5 -2.32(18) . . . . ?
N3 C7 C6 C60 179.72(15) . . . . ?
N3 C4 C89 C88 178.50(17) . . . . ?
N3 C4 C5 C6 4.25(18) . . . . ?
N3 C4 C5 C86 -177.35(16) . . . . ?
N35 C43 C42 C41 -2.68(17) . . . . ?
N35 C43 C42 C47 177.93(14) . . . . ?
N35 C43 C44 C45 -178.21(17) . . . . ?
N35 C36 C37 C38 -177.23(16) . . . . ?
N35 C36 C41 C42 0.50(17) . . . . ?
N35 C36 C41 C40 178.63(14) . . . . ?
N14 C22 C17 C16 2.79(16) . . . . ?
N14 C22 C17 C18 179.29(13) . . . . ?
N14 C22 C21 C20 -176.57(15) . . . . ?
N14 C15 C23 C24 177.80(16) . . . . ?
C11 N65 C66 C77 9.1(2) . . . . ?
C11 N65 C66 C67 -176.27(13) . . . . ?
C11 N65 C73 C72 -10.4(3) . . . . ?
C11 N65 C73 C68 177.39(15) . . . . ?
C11 C10 B9 C8 -179.49(14) . . . . ?
C11 C10 B9 C77 0.5(2) . . . . ?
C2 N3 C7 C8 7.3(2) . . . . ?
C2 N3 C7 C6 -175.04(14) . . . . ?
C2 N3 C4 C89 -11.0(3) . . . . ?
C2 N3 C4 C5 174.31(15) . . . . ?
C2 C10 B9 C8 -2.0(2) . . . . ?
C2 C10 B9 C77 177.96(13) . . . . ?
C1 N13 C12 N35 -166.99(14) . . . . ?
C1 N13 C12 C11 13.3(2) . . . . ?
C1 N14 C22 C17 178.64(13) . . . . ?
C1 N14 C22 C21 -5.4(3) . . . . ?
C1 N14 C15 C16 -179.08(14) . . . . ?
C1 N14 C15 C23 1.3(3) . . . . ?
C1 C2 C10 C11 12.4(2) . . . . ?
C1 C2 C10 B9 -165.19(14) . . . . ?
C10 C11 C12 N13 -26.5(2) . . . . ?
C10 C11 C12 N35 153.79(14) . . . . ?
C10 C2 C1 N13 -26.6(2) . . . . ?
C10 C2 C1 N14 151.64(14) . . . . ?
C12 N13 C1 N14 -164.74(14) . . . . ?
C12 N13 C1 C2 13.6(2) . . . . ?
C12 N35 C43 C42 -172.41(14) . . . . ?
C12 N35 C43 C44 5.2(3) . . . . ?
C12 N35 C36 C37 -10.1(3) . . . . ?
C12 N35 C36 C41 173.28(14) . . . . ?
C12 C11 C10 C2 12.6(2) . . . . ?
C12 C11 C10 B9 -169.80(13) . . . . ?
C22 N14 C1 N13 140.27(15) . . . . ?
C22 N14 C1 C2 -38.0(2) . . . . ?
C22 N14 C15 C16 3.52(17) . . . . ?
C22 N14 C15 C23 -176.09(16) . . . . ?
C22 C17 C16 C15 -0.63(17) . . . . ?
C22 C17 C16 C26 175.61(16) . . . . ?
C22 C17 C18 C19 -2.7(2) . . . . ?
C22 C21 C20 C19 -1.0(2) . . . . ?
C17 C22 C21 C20 -1.1(2) . . . . ?
C17 C16 C15 N14 -1.77(17) . . . . ?
C17 C16 C15 C23 177.89(15) . . . . ?
C17 C16 C26 C25 -174.58(16) . . . . ?
C43 N35 C12 N13 -41.9(2) . . . . ?
C43 N35 C12 C11 137.82(16) . . . . ?
C43 N35 C36 C37 174.50(16) . . . . ?
C43 N35 C36 C41 -2.17(17) . . . . ?
C43 C42 C41 C36 1.35(17) . . . . ?
C43 C42 C41 C40 -176.41(17) . . . . ?
C43 C42 C47 C46 0.6(3) . . . . ?
C43 C44 C45 C46 1.0(3) . . . . ?
C66 N65 C11 C10 -14.0(2) . . . . ?
C66 N65 C11 C12 164.83(14) . . . . ?
C66 N65 C73 C72 164.35(16) . . . . ?
C66 N65 C73 C68 -7.88(17) . . . . ?
C66 C77 C76 C75 0.4(2) . . . . ?
C66 C77 B9 C10 -5.5(2) . . . . ?
C66 C77 B9 C8 174.45(16) . . . . ?
C66 C67 C68 C73 0.73(18) . . . . ?
C66 C67 C68 C69 -171.20(19) . . . . ?
C66 C67 C74 C75 4.0(3) . . . . ?
C73 N65 C11 C10 160.06(15) . . . . ?
C73 N65 C11 C12 -21.1(2) . . . . ?
C73 N65 C66 C77 -166.24(15) . . . . ?
C73 N65 C66 C67 8.42(17) . . . . ?
C73 C72 C71 C70 1.7(3) . . . . ?
C73 C68 C69 C70 -1.4(3) . . . . ?
C36 N35 C12 N13 143.49(15) . . . . ?
C36 N35 C12 C11 -36.8(2) . . . . ?
C36 N35 C43 C42 3.02(17) . . . . ?
C36 N35 C43 C44 -179.36(17) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C36 C41 C40 C39 -1.4(2) . . . . ?
C7 N3 C2 C1 162.17(14) . . . . ?
C7 N3 C2 C10 -15.8(2) . . . . ?
C7 N3 C4 C89 168.94(17) . . . . ?
C7 N3 C4 C5 -5.70(17) . . . . ?
C7 C8 C58 C59 -0.6(3) . . . . ?
C7 C8 B9 C10 -6.2(2) . . . . ?
C7 C8 B9 C77 173.84(16) . . . . ?
C7 C6 C5 C4 -1.23(19) . . . . ?
C7 C6 C5 C86 -179.4(2) . . . . ?
C7 C6 C60 C59 0.7(3) . . . . ?
C8 C7 C6 C5 175.36(15) . . . . ?
C8 C7 C6 C60 -2.6(3) . . . . ?
C4 N3 C2 C1 -17.8(2) . . . . ?
C4 N3 C2 C10 164.23(15) . . . . ?
C4 N3 C7 C8 -172.64(15) . . . . ?
C4 N3 C7 C6 4.97(18) . . . . ?
C4 C89 C88 C87 1.6(3) . . . . ?
C4 C5 C86 C87 -1.2(3) . . . . ?
C72 C73 C68 C67 -168.85(15) . . . . ?
C72 C73 C68 C69 4.3(2) . . . . ?
C72 C71 C70 C69 1.1(3) . . . . ?
C72 C71 C70 C82 179.99(17) . . . . ?
C16 C17 C18 C19 172.68(16) . . . . ?
C16 C15 C23 C24 -1.8(3) . . . . ?
C16 C26 C25 C24 -2.8(2) . . . . ?
C16 C26 C25 C27 176.00(15) . . . . ?
C77 C66 C67 C68 169.14(15) . . . . ?
C77 C66 C67 C74 -5.0(3) . . . . ?
C77 C76 C75 C74 -1.3(3) . . . . ?
C77 C76 C75 C78 179.12(16) . . . . ?
C21 C22 C17 C16 -173.57(14) . . . . ?
C21 C22 C17 C18 2.9(2) . . . . ?
C89 C4 C5 C6 -171.10(15) . . . . ?
C89 C4 C5 C86 7.3(3) . . . . ?
C89 C88 C87 C86 4.2(3) . . . . ?
C89 C88 C87 C90 -175.7(2) . . . . ?
C89 C88 C87 C90A 148.6(13) . . . . ?
C15 N14 C1 N13 -36.7(2) . . . . ?
C15 N14 C1 C2 145.01(16) . . . . ?
C15 N14 C22 C17 -3.93(17) . . . . ?
C15 N14 C22 C21 172.01(16) . . . . ?
C15 C16 C26 C25 1.3(2) . . . . ?
C15 C23 C24 C25 0.2(3) . . . . ?
C76 C77 B9 C10 179.86(15) . . . . ?
C76 C77 B9 C8 -0.1(3) . . . . ?
C76 C75 C74 C67 -1.0(3) . . . . ?
C76 C75 C78 C79 9.7(2) . . . . ?
C76 C75 C78 C80 128.59(18) . . . . ?
C76 C75 C78 C81 -111.50(19) . . . . ?
C26 C16 C15 N14 -178.58(13) . . . . ?
C26 C16 C15 C23 1.1(2) . . . . ?
C26 C25 C24 C23 2.1(3) . . . . ?
C26 C25 C27 C28 2.8(2) . . . . ?
C26 C25 C27 C29 122.6(2) . . . . ?
C26 C25 C27 C30 -116.55(19) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C42 C41 C40 C39 176.15(17) . . . . ?
C42 C47 C46 C45 -0.5(3) . . . . ?
C42 C47 C46 C48 177.38(19) . . . . ?
C37 C36 C41 C42 -176.49(15) . . . . ?
C37 C36 C41 C40 1.6(2) . . . . ?
C41 C36 C37 C38 -0.9(2) . . . . ?
C41 C42 C47 C46 -178.59(18) . . . . ?
C67 C66 C77 C76 2.8(2) . . . . ?
C67 C66 C77 B9 -172.67(15) . . . . ?
C67 C68 C69 C70 169.73(18) . . . . ?
C68 C73 C72 C71 -4.3(2) . . . . ?
C68 C67 C74 C75 -168.23(18) . . . . ?
C68 C69 C70 C71 -1.3(3) . . . . ?
C68 C69 C70 C82 179.93(18) . . . . ?
C6 C7 C8 C58 2.5(2) . . . . ?
C6 C7 C8 B9 -173.25(15) . . . . ?
C6 C5 C86 C87 176.70(19) . . . . ?
C5 C4 C89 C88 -7.4(2) . . . . ?
C5 C6 C60 C59 -176.57(19) . . . . ?
C5 C86 C87 C88 -4.4(3) . . . . ?
C5 C86 C87 C90 175.6(2) . . . . ?
C5 C86 C87 C90A -152.4(11) . . . . ?
C20 C19 C18 C17 0.7(2) . . . . ?
C20 C19 C31 C32 119.01(18) . . . . ?
C20 C19 C31 C33 -120.56(18) . . . . ?
C20 C19 C31 C34 -2.3(2) . . . . ?
C18 C17 C16 C15 -176.43(16) . . . . ?
C18 C17 C16 C26 -0.2(3) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C18 C19 C31 C32 -62.1(2) . . . . ?
C18 C19 C31 C33 58.3(2) . . . . ?
C18 C19 C31 C34 176.60(17) . . . . ?
C60 C6 C5 C4 176.29(19) . . . . ?
C60 C6 C5 C86 -1.8(4) . . . . ?
C60 C59 C58 C8 -1.1(3) . . . . ?
C60 C59 C61 C62 145.5(7) . . . . ?
C60 C59 C61 C63 -89.6(12) . . . . ?
C60 C59 C61 C64 34.6(19) . . . . ?
C60 C59 C61A C62A 126.7(16) . . . . ?
C60 C59 C61A C63A -118.1(13) . . . . ?
C60 C59 C61A C64A -9(3) . . . . ?
C71 C70 C82 C83 -175.0(2) . . . . ?
C71 C70 C82 C84 65.4(3) . . . . ?
C71 C70 C82 C85 -54.1(3) . . . . ?
C58 C8 B9 C10 178.90(16) . . . . ?
C58 C8 B9 C77 -1.1(3) . . . . ?
C58 C59 C60 C6 1.0(3) . . . . ?
C58 C59 C61 C62 -36.2(17) . . . . ?
C58 C59 C61 C63 88.7(13) . . . . ?
C58 C59 C61 C64 -147.1(9) . . . . ?
C58 C59 C61A C62A -54(3) . . . . ?
C58 C59 C61A C63A 61(2) . . . . ?
C58 C59 C61A C64A 170.1(15) . . . . ?
C44 C43 C42 C41 179.46(15) . . . . ?
C44 C43 C42 C47 0.1(2) . . . . ?
C74 C67 C68 C73 173.64(19) . . . . ?
C74 C67 C68 C69 1.7(3) . . . . ?
C74 C75 C78 C79 -169.95(16) . . . . ?
C74 C75 C78 C80 -51.0(2) . . . . ?
C74 C75 C78 C81 68.9(2) . . . . ?
C31 C19 C20 C21 -179.83(15) . . . . ?
C31 C19 C18 C17 -178.28(14) . . . . ?
C24 C25 C27 C28 -178.40(16) . . . . ?
C24 C25 C27 C29 -58.7(2) . . . . ?
C24 C25 C27 C30 62.2(2) . . . . ?
C40 C39 C38 C37 0.3(3) . . . . ?
C40 C39 C53 C55 121.8(4) . . . . ?
C40 C39 C53 C57 -2.9(4) . . . . ?
C40 C39 C53 C56 -119.9(3) . . . . ?
C40 C39 C53 C55A 55.0(4) . . . . ?
C40 C39 C53 C57A -64.1(4) . . . . ?
C40 C39 C53 C56A 169.6(4) . . . . ?
C78 C75 C74 C67 178.59(16) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C38 C39 C53 C55 -57.6(4) . . . . ?
C38 C39 C53 C57 177.8(3) . . . . ?
C38 C39 C53 C56 60.7(3) . . . . ?
C38 C39 C53 C55A -124.4(3) . . . . ?
C38 C39 C53 C57A 116.5(4) . . . . ?
C38 C39 C53 C56A -9.8(4) . . . . ?
C69 C70 C82 C83 3.8(3) . . . . ?
C69 C70 C82 C84 -115.8(2) . . . . ?
C69 C70 C82 C85 124.7(2) . . . . ?
C47 C42 C41 C36 -179.38(17) . . . . ?
C47 C42 C41 C40 2.9(3) . . . . ?
C47 C46 C45 C44 -0.4(3) . . . . ?
C47 C46 C48 C49 5.9(4) . . . . ?
C47 C46 C48 C50 -113.5(3) . . . . ?
C47 C46 C48 C51 124.7(3) . . . . ?
C47 C46 C48 C49A -55.2(7) . . . . ?
C47 C46 C48 C50A -172.9(6) . . . . ?
C47 C46 C48 C51A 69.1(7) . . . . ?
C61 C59 C60 C6 179.3(12) . . . . ?
C61 C59 C58 C8 -179.4(11) . . . . ?
C88 C87 C90 C91 4.2(4) . . . . ?
C88 C87 C90 C92 -113.0(3) . . . . ?
C88 C87 C90 C93 129.1(3) . . . . ?
C88 C87 C90A C91A 38.6(18) . . . . ?
C88 C87 C90A C92A -88.7(19) . . . . ?
C88 C87 C90A C93A 151.1(12) . . . . ?
C27 C25 C24 C23 -176.74(17) . . . . ?
C86 C87 C90 C91 -175.7(3) . . . . ?
C86 C87 C90 C92 67.1(3) . . . . ?
C86 C87 C90 C93 -50.9(4) . . . . ?
C86 C87 C90A C91A -174.9(12) . . . . ?
C86 C87 C90A C92A 57.8(19) . . . . ?
C86 C87 C90A C93A -62.4(14) . . . . ?
C45 C46 C48 C49 -176.2(3) . . . . ?
C45 C46 C48 C50 64.3(3) . . . . ?
C45 C46 C48 C51 -57.5(4) . . . . ?
C45 C46 C48 C49A 122.6(7) . . . . ?
C45 C46 C48 C50A 5.0(6) . . . . ?
C45 C46 C48 C51A -113.0(6) . . . . ?
C53 C39 C40 C41 -178.95(17) . . . . ?
C53 C39 C38 C37 179.68(18) . . . . ?
B9 C8 C58 C59 174.39(17) . . . . ?
B9 C77 C76 C75 175.11(16) . . . . ?
C48 C46 C45 C44 -178.3(2) . . . . ?
C61A C59 C60 C6 -179.7(18) . . . . ?
C61A C59 C58 C8 179.6(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 38.6 0.5 ?
2 0.000 0.500 0.000 11.9 0.0 ?
3 0.500 0.500 0.500 377.6 10.4 ?
4 0.236 0.000 0.330 7.2 0.0 ?
5 0.764 0.000 0.670 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.858
_oxdiff_exptl_absorpt_empirical_full_min 0.617
