# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_363jtaec23
_database_code_depnum_ccdc_archive 'CCDC 2377740'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 B N3 O'
_chemical_formula_sum            'C27 H36 B N3 O'
_chemical_formula_weight         429.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H35 N3 O2 B2'
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'

_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                   12.67284(7)
_cell_length_b                   9.17962(5)
_cell_length_c                   22.43254(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.7556(5)
_cell_angle_gamma                90
_cell_volume                     2591.50(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39192
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5180
_cell_measurement_theta_min      2.0140
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (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    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.557
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   0.50    0.07    --   56.89 -30.00 -90.00   52
  2  ω      7.00  34.00   0.50    0.07    --   56.89 -30.00-120.00   54
  3  ω      4.00  33.00   0.50    0.07    --   56.89 -30.00 -30.00   58
  4  ω     10.00  36.00   0.50    0.07    --   56.89 -30.00  30.00   52
  5  ω     19.00  44.00   0.50    0.07    --   69.68 -45.00   0.00   50
  6  ω     80.00 116.00   0.50    0.07    --   69.68  61.00  90.00   72
  7  ω     20.00  46.00   0.50    0.07    --   69.68 -45.00 -60.00   52
  8  ω     22.00  47.00   0.50    0.07    --   69.68 -45.00-150.00   50
  9  ω     19.00  44.00   0.50    0.07    --   69.68 -45.00 150.00   50
 10  ω     21.00  53.00   0.50    0.07    --   69.68 -45.00  90.00   64
 11  ω     85.00 118.00   0.50    0.07    --   69.68  45.00 -60.00   66
 12  ω     79.00 112.00   0.50    0.07    --   69.68  61.00 150.00   66
 13  ω     21.00  47.00   0.50    0.07    --   69.68 -45.00  60.00   52
 14  ω     73.00 122.00   0.50    0.07    --   69.68  30.00  30.00   98
 15  ω     47.00  73.00   0.50    0.07    --   84.12  15.00 150.00   52
 16  ω     39.00  64.00   0.50    0.07    --   84.12 -61.00 120.00   50
 17  ω     83.00 111.00   0.50    0.07    --   84.12  30.00 -60.00   56
 18  ω    107.00 133.00   0.50    0.07    --   84.12  45.00-150.00   52
 19  ω     37.00  62.00   0.50    0.07    --   84.12 -61.00  30.00   50
 20  ω     37.00  62.00   0.50    0.07    --   84.12 -61.00   0.00   50
 21  ω     97.00 127.00   0.50    0.07    --   84.12   0.00-180.00   60
 22  ω     80.00 130.00   0.50    0.07    --   84.12  30.00-150.00  100
 23  ω     93.00 119.00   0.50    0.07    --   84.12  45.00 120.00   52
 24  ω     59.00  93.00   0.50    0.07    --   84.12   0.00-180.00   68
 25  ω     49.00  74.00   0.50    0.07    --   84.12 -77.00-180.00   50
 26  ω    108.00 137.00   0.50    0.07    --   84.12  30.00 -90.00   58
 27  ω    100.00 125.00   0.50    0.07    --   84.12  45.00-120.00   50
 28  ω     72.00  98.00   0.50    0.07    --   84.12-111.00 -90.00   52
 29  ω    104.00 134.00   0.50    0.07    --   84.12  15.00  60.00   60
 30  ω    103.00 129.00   0.50    0.07    --   84.12  15.00 150.00   52
 31  ω     38.00  63.00   0.50    0.07    --   84.12 -61.00-180.00   50
 32  ω     52.00 108.00   0.50    0.07    --   84.12-111.00 -60.00  112
 33  ω     38.00  70.00   0.50    0.07    --   84.12 -61.00  60.00   64
 34  ω     57.00  90.00   0.50    0.07    --   84.12 -95.00  30.00   66
 35  ω     44.00  70.00   0.50    0.07    --   84.12 -77.00 120.00   52
 36  ω     37.00  62.00   0.50    0.07    --   84.12 -61.00 150.00   50
 37  ω     87.00 125.00   0.50    0.07    --   84.12 178.00-150.00   76
 38  ω     53.00  81.00   0.50    0.07    --   84.12  15.00  60.00   56
 39  ω     46.00  71.00   0.50    0.07    --   84.12 -61.00-150.00   50
 40  ω     85.00 113.00   0.50    0.07    --   84.12  30.00-180.00   56
 41  ω     63.00  88.00   0.50    0.07    --   84.12 -77.00 -90.00   50
 42  ω     41.00  83.00   0.50    0.07    --   69.68-102.00 -50.00   84
 43  ω      7.00  50.00   0.50    0.07    --   56.89 -45.00 150.00   86
 44  ω     24.00  50.00   0.50    0.07    --   56.89-125.00 150.00   52
 45  ω     63.00  90.00   0.50    0.07    --   56.89-125.00 150.00   54
 46  ω     66.00  91.00   0.50    0.07    --   69.68  77.00  60.00   50
 47  ω     34.00 103.00   0.50    0.07    --   69.68-125.00-120.00  138
 48  ω     55.00  84.00   0.50    0.07    --   69.68 -95.00 150.00   58
 49  ω     36.00  61.00   0.50    0.07    --   69.68-125.00 -90.00   50
 50  ω     77.00 103.00   0.50    0.07    --   69.68-125.00 -90.00   52
 51  ω     76.00 117.00   0.50    0.07    --   69.68  45.00-120.00   82
 52  ω     39.00  85.00   0.50    0.07    --   69.68 -95.00  30.00   92
 53  ω     82.00 108.00   0.50    0.07    --   84.12-111.00  60.00   52
 54  ω     38.00  70.00   0.50    0.07    --   84.12-111.00  60.00   64
 55  ω     45.00  71.00   0.50    0.07    --   84.12 -77.00 -60.00   52
 56  ω     81.00 114.00   0.50    0.07    --   84.12  30.00-120.00   66
 57  ω     48.00 108.00   0.50    0.07    --   84.12-111.00   0.00  120
 58  ω     43.00  95.00   0.50    0.07    --   84.12 -95.00  60.00  104
 59  ω     40.00  65.00   0.50    0.07    --   84.12-111.00 150.00   50
 60  ω     44.00  70.00   0.50    0.07    --   84.12 -77.00-150.00   52
 61  ω     95.00 121.00   0.50    0.07    --   84.12  15.00 -90.00   52
 62  ω     74.00 108.00   0.50    0.07    --   84.12-111.00 120.00   68
 63  ω    103.00 132.00   0.50    0.07    --   84.12  15.00  90.00   58
 64  ω     75.00 106.00   0.50    0.07    --   84.12-111.00-120.00   62
 65  ω     53.00  86.00   0.50    0.07    --   84.12   0.00 -90.00   66
 66  ω     57.00 129.00   0.50    0.07    --   84.12 178.00  90.00  144
 67  ω     48.00  74.00   0.50    0.07    --   84.12  15.00-180.00   52
 68  ω     99.00 134.00   0.50    0.07    --   84.12  15.00-180.00   70
 69  ω     41.00  67.00   0.50    0.07    --   84.12 -95.00-180.00   52
 70  ω     93.00 135.00   0.50    0.07    --   84.12  45.00 -30.00   84
 71  ω     38.00  65.00   0.50    0.07    --   84.12 -61.00 -30.00   54
 72  ω     73.00 107.00   0.50    0.07    --   84.12-111.00  30.00   68
 73  ω     83.00 117.00   0.50    0.07    --   84.12  30.00 -30.00   68
 74  ω     53.00  78.00   0.50    0.07    --   84.12 -77.00 120.00   50
 75  ω     43.00  68.00   0.50    0.07    --   84.12 -77.00 -90.00   50
 76  ω     89.00 114.00   0.50    0.07    --   84.12  45.00  90.00   50
 77  ω     53.00  79.00   0.50    0.07    --   84.12 -95.00-150.00   52
 78  ω     72.00 103.00   0.50    0.07    --   84.12-111.00-150.00   62
 79  ω     46.00  73.00   0.50    0.07    --   84.12-111.00 -90.00   54
 80  ω     83.00 108.00   0.50    0.07    --   84.12-111.00 -90.00   50
 81  ω     81.00 106.00   0.50    0.07    --   84.12-111.00  90.00   50
 82  ω     47.00  73.00   0.50    0.07    --   84.12-111.00  90.00   52
 83  ω     74.00 108.00   0.50    0.07    --   84.12-111.00-180.00   68
 84  ω     44.00  69.00   0.50    0.07    --   84.12 -61.00 -90.00   50
 85  ω     79.00 107.00   0.50    0.07    --   84.12-111.00 150.00   56
 86  ω     46.00  76.00   0.50    0.07    --   86.75 -86.00 -95.32   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0368387000
_diffrn_orient_matrix_UB_12      0.0374388000
_diffrn_orient_matrix_UB_13      -0.0661124000
_diffrn_orient_matrix_UB_21      -0.0901039000
_diffrn_orient_matrix_UB_22      -0.1129081000
_diffrn_orient_matrix_UB_23      -0.0007014000
_diffrn_orient_matrix_UB_31      -0.0742283000
_diffrn_orient_matrix_UB_32      0.1184430000
_diffrn_orient_matrix_UB_33      0.0202224000
_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                5015
_reflns_number_total             5317
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.9941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C25(H25), C13(H13), C18(H18), C6(H6)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C11(H11), C21(H21), C23(H23), C9(H9), C22(H22), C10(H10)
1.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C)
;
_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
N3 N 0.78750(6) 0.19206(9) 0.41401(4) 0.01844(18) Uani 1 1 d . . . . .
N2 N 0.61926(6) 0.17090(9) 0.36667(4) 0.01815(18) Uani 1 1 d . . . . .
O1 O 0.72045(8) 0.67889(9) 0.39994(4) 0.0428(3) Uani 1 1 d . . . . .
N1 N 0.68150(7) 0.42853(10) 0.39447(4) 0.0241(2) Uani 1 1 d . . . . .
C4 C 0.51504(8) 0.19376(10) 0.33553(4) 0.0188(2) Uani 1 1 d . . . . .
C16 C 0.89155(8) 0.24276(11) 0.43680(5) 0.0191(2) Uani 1 1 d . . . . .
C3 C 0.76522(8) 0.04469(11) 0.40133(5) 0.0206(2) Uani 1 1 d . . . . .
H3 H 0.813022 -0.033907 0.410812 0.025 Uiso 1 1 calc R U . . .
C12 C 0.50298(8) 0.20200(11) 0.27258(5) 0.0210(2) Uani 1 1 d . . . . .
C24 C 0.92714(8) 0.22612(11) 0.49821(5) 0.0208(2) Uani 1 1 d . . . . .
C2 C 0.66571(8) 0.03233(11) 0.37369(5) 0.0206(2) Uani 1 1 d . . . . .
H2 H 0.631970 -0.056569 0.360872 0.025 Uiso 1 1 calc R U . . .
C5 C 0.42866(8) 0.20686(11) 0.36880(5) 0.0218(2) Uani 1 1 d . . . . .
C1 C 0.70368(9) 0.55275(12) 0.39742(5) 0.0251(2) Uani 1 1 d . . . . .
C25 C 0.85372(8) 0.16348(12) 0.54076(5) 0.0228(2) Uani 1 1 d . . . . .
H25 H 0.805693 0.092111 0.517364 0.027 Uiso 1 1 calc R U . . .
C17 C 0.95502(8) 0.30651(11) 0.39679(5) 0.0220(2) Uani 1 1 d . . . . .
C11 C 0.40125(9) 0.22670(12) 0.24354(5) 0.0261(2) Uani 1 1 d . . . . .
H11 H 0.390995 0.233713 0.201004 0.031 Uiso 1 1 calc R U . . .
C13 C 0.59784(9) 0.18810(11) 0.23721(5) 0.0230(2) Uani 1 1 d . . . . .
H13 H 0.653401 0.129614 0.261943 0.028 Uiso 1 1 calc R U . . .
C21 C 1.05669(9) 0.35255(13) 0.41965(5) 0.0273(2) Uani 1 1 d . . . . .
H21 H 1.101346 0.395958 0.393452 0.033 Uiso 1 1 calc R U . . .
C23 C 1.02931(9) 0.27371(13) 0.51868(5) 0.0266(2) Uani 1 1 d . . . . .
H23 H 1.055396 0.263314 0.559930 0.032 Uiso 1 1 calc R U . . .
C9 C 0.32822(8) 0.23065(12) 0.33738(5) 0.0273(2) Uani 1 1 d . . . . .
H9 H 0.268303 0.239659 0.358899 0.033 Uiso 1 1 calc R U . . .
C18 C 0.91746(9) 0.32376(13) 0.33030(5) 0.0259(2) Uani 1 1 d . . . . .
H18 H 0.840862 0.294945 0.323878 0.031 Uiso 1 1 calc R U . . .
C22 C 1.09354(9) 0.33612(14) 0.47966(5) 0.0301(3) Uani 1 1 d . . . . .
H22 H 1.163176 0.367684 0.494307 0.036 Uiso 1 1 calc R U . . .
C10 C 0.31473(9) 0.24125(13) 0.27553(5) 0.0294(2) Uani 1 1 d . . . . .
H10 H 0.246043 0.258535 0.254887 0.035 Uiso 1 1 calc R U . . .
C15 C 0.64519(9) 0.33859(12) 0.22706(5) 0.0281(2) Uani 1 1 d . . . . .
H15A H 0.593331 0.397102 0.201508 0.042 Uiso 1 1 calc R U . . .
H15B H 0.709797 0.327255 0.207414 0.042 Uiso 1 1 calc R U . . .
H15C H 0.662693 0.387560 0.265783 0.042 Uiso 1 1 calc R U . . .
C6 C 0.44219(9) 0.19831(13) 0.43682(5) 0.0271(2) Uani 1 1 d . . . . .
H6 H 0.517133 0.168530 0.450232 0.033 Uiso 1 1 calc R U . . .
C14 C 0.57082(10) 0.10919(13) 0.17721(5) 0.0320(3) Uani 1 1 d . . . . .
H14A H 0.535022 0.017017 0.183909 0.048 Uiso 1 1 calc R U . . .
H14B H 0.636349 0.089530 0.159378 0.048 Uiso 1 1 calc R U . . .
H14C H 0.523800 0.170537 0.149950 0.048 Uiso 1 1 calc R U . . .
B1 B 0.69552(9) 0.27331(12) 0.39213(5) 0.0184(2) Uani 1 1 d . . . . .
C27 C 0.91203(10) 0.08178(15) 0.59401(6) 0.0359(3) Uani 1 1 d . . . . .
H27A H 0.957001 0.006031 0.579359 0.054 Uiso 1 1 calc R U . . .
H27B H 0.860149 0.036702 0.617415 0.054 Uiso 1 1 calc R U . . .
H27C H 0.956402 0.150135 0.619468 0.054 Uiso 1 1 calc R U . . .
C26 C 0.78371(11) 0.28374(14) 0.56209(6) 0.0370(3) Uani 1 1 d . . . . .
H26A H 0.828237 0.354374 0.586238 0.056 Uiso 1 1 calc R U . . .
H26B H 0.732390 0.240951 0.586483 0.056 Uiso 1 1 calc R U . . .
H26C H 0.745601 0.333005 0.527233 0.056 Uiso 1 1 calc R U . . .
C7 C 0.36873(11) 0.08533(16) 0.45996(6) 0.0411(3) Uani 1 1 d . . . . .
H7A H 0.294609 0.113838 0.448460 0.062 Uiso 1 1 calc R U . . .
H7B H 0.382707 0.079497 0.503804 0.062 Uiso 1 1 calc R U . . .
H7C H 0.381667 -0.009954 0.442504 0.062 Uiso 1 1 calc R U . . .
C8 C 0.42404(14) 0.34777(16) 0.46387(6) 0.0470(4) Uani 1 1 d . . . . .
H8A H 0.472676 0.418736 0.449199 0.071 Uiso 1 1 calc R U . . .
H8B H 0.437296 0.341907 0.507733 0.071 Uiso 1 1 calc R U . . .
H8C H 0.350496 0.378483 0.452024 0.071 Uiso 1 1 calc R U . . .
C20 C 0.92482(14) 0.48141(17) 0.30991(7) 0.0498(4) Uani 1 1 d . . . . .
H20A H 0.887383 0.544538 0.335705 0.075 Uiso 1 1 calc R U . . .
H20B H 0.892176 0.490506 0.268250 0.075 Uiso 1 1 calc R U . . .
H20C H 0.999624 0.510553 0.312653 0.075 Uiso 1 1 calc R U . . .
C19 C 0.97755(16) 0.2225(2) 0.29292(7) 0.0636(5) Uani 1 1 d . . . . .
H19A H 1.053640 0.244797 0.299869 0.095 Uiso 1 1 calc R U . . .
H19B H 0.952123 0.236015 0.250310 0.095 Uiso 1 1 calc R U . . .
H19C H 0.965760 0.121373 0.304414 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C16 1.4346(12) . ?
N3 C3 1.4042(13) . ?
N3 B1 1.4217(14) . ?
N2 C4 1.4350(12) . ?
N2 C2 1.4027(13) . ?
N2 B1 1.4192(14) . ?
O1 C1 1.1774(14) . ?
N1 C1 1.1745(14) . ?
N1 B1 1.4375(14) . ?
C4 C12 1.4044(14) . ?
C4 C5 1.4007(14) . ?
C16 C24 1.4065(14) . ?
C16 C17 1.4017(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.3430(15) . ?
C12 C11 1.3928(15) . ?
C12 C13 1.5216(15) . ?
C24 C25 1.5219(14) . ?
C24 C23 1.3924(15) . ?
C2 H2 0.9500 . ?
C5 C9 1.3976(15) . ?
C5 C6 1.5173(15) . ?
C25 H25 1.0000 . ?
C25 C27 1.5258(15) . ?
C25 C26 1.5279(16) . ?
C17 C21 1.3950(15) . ?
C17 C18 1.5197(15) . ?
C11 H11 0.9500 . ?
C11 C10 1.3856(17) . ?
C13 H13 1.0000 . ?
C13 C15 1.5337(15) . ?
C13 C14 1.5314(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3804(16) . ?
C23 H23 0.9500 . ?
C23 C22 1.3873(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3814(17) . ?
C18 H18 1.0000 . ?
C18 C20 1.5239(18) . ?
C18 C19 1.5155(18) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.5250(16) . ?
C6 C8 1.5286(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C3 N3 C16 122.63(8) . . ?
C3 N3 B1 107.36(8) . . ?
B1 N3 C16 129.40(9) . . ?
C2 N2 C4 122.50(8) . . ?
C2 N2 B1 107.38(8) . . ?
B1 N2 C4 130.03(9) . . ?
C1 N1 B1 159.16(11) . . ?
C12 C4 N2 118.84(9) . . ?
C5 C4 N2 119.05(9) . . ?
C5 C4 C12 122.11(9) . . ?
C24 C16 N3 119.29(9) . . ?
C17 C16 N3 118.68(9) . . ?
C17 C16 C24 122.03(9) . . ?
N3 C3 H3 125.4 . . ?
C2 C3 N3 109.29(9) . . ?
C2 C3 H3 125.4 . . ?
C4 C12 C13 121.37(9) . . ?
C11 C12 C4 117.66(10) . . ?
C11 C12 C13 120.95(9) . . ?
C16 C24 C25 120.40(9) . . ?
C23 C24 C16 117.88(10) . . ?
C23 C24 C25 121.67(9) . . ?
N2 C2 H2 125.2 . . ?
C3 C2 N2 109.51(9) . . ?
C3 C2 H2 125.2 . . ?
C4 C5 C6 121.89(9) . . ?
C9 C5 C4 117.86(10) . . ?
C9 C5 C6 120.24(10) . . ?
N1 C1 O1 176.57(13) . . ?
C24 C25 H25 107.3 . . ?
C24 C25 C27 113.66(9) . . ?
C24 C25 C26 110.11(9) . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 110.82(10) . . ?
C26 C25 H25 107.3 . . ?
C16 C17 C18 122.33(9) . . ?
C21 C17 C16 117.77(10) . . ?
C21 C17 C18 119.89(10) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.25(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C13 H13 107.7 . . ?
C12 C13 C15 110.41(9) . . ?
C12 C13 C14 112.91(9) . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 110.27(9) . . ?
C17 C21 H21 119.4 . . ?
C22 C21 C17 121.14(10) . . ?
C22 C21 H21 119.4 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.88(10) . . ?
C22 C23 H23 119.6 . . ?
C5 C9 H9 119.5 . . ?
C10 C9 C5 121.01(10) . . ?
C10 C9 H9 119.5 . . ?
C17 C18 H18 107.5 . . ?
C17 C18 C20 111.74(10) . . ?
C20 C18 H18 107.5 . . ?
C19 C18 C17 111.06(10) . . ?
C19 C18 H18 107.5 . . ?
C19 C18 C20 111.32(13) . . ?
C21 C22 C23 120.28(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.09(10) . . ?
C9 C10 H10 120.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 H6 107.9 . . ?
C5 C6 C7 112.10(10) . . ?
C5 C6 C8 110.39(10) . . ?
C7 C6 H6 107.9 . . ?
C7 C6 C8 110.41(10) . . ?
C8 C6 H6 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 B1 N1 127.39(9) . . ?
N2 B1 N3 106.45(9) . . ?
N2 B1 N1 126.15(10) . . ?
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 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 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N3 C16 C24 C25 -3.70(14) . . . . ?
N3 C16 C24 C23 178.70(9) . . . . ?
N3 C16 C17 C21 -178.80(9) . . . . ?
N3 C16 C17 C18 0.03(15) . . . . ?
N3 C3 C2 N2 0.55(12) . . . . ?
N2 C4 C12 C11 -178.94(9) . . . . ?
N2 C4 C12 C13 -0.37(14) . . . . ?
N2 C4 C5 C9 179.32(9) . . . . ?
N2 C4 C5 C6 0.31(15) . . . . ?
C4 N2 C2 C3 176.38(9) . . . . ?
C4 N2 B1 N3 -176.33(9) . . . . ?
C4 N2 B1 N1 3.17(17) . . . . ?
C4 C12 C11 C10 -0.62(16) . . . . ?
C4 C12 C13 C15 -91.28(11) . . . . ?
C4 C12 C13 C14 144.75(10) . . . . ?
C4 C5 C9 C10 -0.16(16) . . . . ?
C4 C5 C6 C7 -126.77(11) . . . . ?
C4 C5 C6 C8 109.69(12) . . . . ?
C16 N3 C3 C2 -172.23(9) . . . . ?
C16 N3 B1 N2 171.20(9) . . . . ?
C16 N3 B1 N1 -8.29(17) . . . . ?
C16 C24 C25 C27 150.43(10) . . . . ?
C16 C24 C25 C26 -84.56(12) . . . . ?
C16 C24 C23 C22 0.29(16) . . . . ?
C16 C17 C21 C22 -0.10(16) . . . . ?
C16 C17 C18 C20 125.04(12) . . . . ?
C16 C17 C18 C19 -110.00(14) . . . . ?
C3 N3 C16 C24 -79.30(12) . . . . ?
C3 N3 C16 C17 100.19(11) . . . . ?
C3 N3 B1 N2 0.16(11) . . . . ?
C3 N3 B1 N1 -179.34(10) . . . . ?
C12 C4 C5 C9 -0.81(15) . . . . ?
C12 C4 C5 C6 -179.82(9) . . . . ?
C12 C11 C10 C9 -0.31(17) . . . . ?
C24 C16 C17 C21 0.67(15) . . . . ?
C24 C16 C17 C18 179.50(9) . . . . ?
C24 C23 C22 C21 0.26(18) . . . . ?
C2 N2 C4 C12 -82.00(12) . . . . ?
C2 N2 C4 C5 97.88(12) . . . . ?
C2 N2 B1 N3 0.16(11) . . . . ?
C2 N2 B1 N1 179.66(10) . . . . ?
C5 C4 C12 C11 1.19(15) . . . . ?
C5 C4 C12 C13 179.76(9) . . . . ?
C5 C9 C10 C11 0.71(17) . . . . ?
C1 N1 B1 N3 23.8(4) . . . . ?
C1 N1 B1 N2 -155.6(3) . . . . ?
C25 C24 C23 C22 -177.28(10) . . . . ?
C17 C16 C24 C25 176.84(9) . . . . ?
C17 C16 C24 C23 -0.77(15) . . . . ?
C17 C21 C22 C23 -0.35(18) . . . . ?
C11 C12 C13 C15 87.24(12) . . . . ?
C11 C12 C13 C14 -36.72(14) . . . . ?
C13 C12 C11 C10 -179.20(10) . . . . ?
C21 C17 C18 C20 -56.16(14) . . . . ?
C21 C17 C18 C19 68.80(15) . . . . ?
C23 C24 C25 C27 -32.06(15) . . . . ?
C23 C24 C25 C26 92.95(13) . . . . ?
C9 C5 C6 C7 54.23(14) . . . . ?
C9 C5 C6 C8 -69.31(14) . . . . ?
C18 C17 C21 C22 -178.96(11) . . . . ?
C6 C5 C9 C10 178.87(10) . . . . ?
B1 N3 C16 C24 110.86(12) . . . . ?
B1 N3 C16 C17 -69.65(14) . . . . ?
B1 N3 C3 C2 -0.44(12) . . . . ?
B1 N2 C4 C12 94.03(13) . . . . ?
B1 N2 C4 C5 -86.09(13) . . . . ?
B1 N2 C2 C3 -0.44(11) . . . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_021jtlg23_auto
_database_code_depnum_ccdc_archive 'CCDC 2377742'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H74 B N5 P2'
_chemical_formula_sum            'C53 H74 B N5 P2'
_chemical_formula_weight         853.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 B1 N2 P1'
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'
P P 0.2955 0.4335 '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                   12.89680(10)
_cell_length_b                   19.8442(2)
_cell_length_c                   40.8371(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.9990(10)
_cell_angle_gamma                90
_cell_volume                     10373.42(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    56825
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3870
_cell_measurement_theta_min      2.1690
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            167460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.372
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   2.00   0.50   15.00    --   -6.75 -25.00  83.00   50
  2  ω     37.00 101.00   0.50   15.00    --   56.98  25.00-112.00  128
  3  ω      4.00  30.00   0.50   15.00    --   56.98 -25.00  83.00   52
  4  ω     58.00  83.00   0.50   15.00    --   69.64  25.00-112.00   50
  5  ω     70.00 101.00   0.50   15.00    --   84.06  25.00-112.00   62
  6  ω    110.00 136.00   0.50   15.00    --   84.06  25.00-112.00   52
  7  ω     -2.00  24.00   0.50   15.00    --   -6.75  25.00-112.00   52
  8  ω      8.00  34.00   0.50   15.00    --   56.98 -30.00 -90.00   52
  9  ω      6.00  31.00   0.50   15.00    --   56.98 -30.00  60.00   50
 10  ω      4.00  36.00   0.50   15.00    --   56.98 -30.00-120.00   64
 11  ω     66.00  91.00   0.50   15.00    --   56.98-125.00  60.00   50
 12  ω     19.00  49.00   0.50   15.00    --   56.98-125.00  60.00   60
 13  ω     11.00  37.00   0.50   15.00    --   56.98 -30.00  30.00   52
 14  ω     23.00  52.00   0.50   15.00    --   69.64 -45.00-150.00   58
 15  ω     19.00  44.00   0.50   15.00    --   69.64 -45.00 -90.00   50
 16  ω     25.00  51.00   0.50   15.00    --   69.64 -45.00  90.00   52
 17  ω     19.00  44.00   0.50   15.00    --   69.64 -45.00 120.00   50
 18  ω     93.00 118.00   0.50   15.00    --   69.64  25.00-112.00   50
 19  ω     30.00  83.00   0.50   15.00    --   69.64 -94.00  60.00  106
 20  ω     19.00  52.00   0.50   15.00    --   69.64 -45.00 -60.00   66
 21  ω     54.00  93.00   0.50   15.00    --   84.06 -94.00  60.00   78
 22  ω     51.00  91.00   0.50   15.00    --   84.06 -94.00 -60.00   80
 23  ω     46.00  98.00   0.50   15.00    --   84.06 -94.00   0.00  104
 24  ω     37.00  62.00   0.50   15.00    --   84.06 -61.00-120.00   50
 25  ω     46.00  72.00   0.50   15.00    --   84.06 -94.00 -30.00   52
 26  ω     56.00  87.00   0.50   15.00    --   84.06 -77.00   0.00   62
 27  ω     37.00  73.00   0.50   15.00    --   84.06 -61.00-150.00   72
 28  ω     43.00  68.00   0.50   15.00    --   84.06 -77.00 -90.00   50
 29  ω     44.00  70.00   0.50   15.00    --   84.06-111.00 -30.00   52
 30  ω     72.00  98.00   0.50   15.00    --   84.06-111.00   0.00   52
 31  ω     72.00  98.00   0.50   15.00    --   84.06-111.00 -90.00   52
 32  ω     46.00  71.00   0.50   15.00    --   84.06 -77.00 -30.00   50
 33  ω     73.00  99.00   0.50   15.00    --   84.06-111.00  30.00   52
 34  ω     57.00  83.00   0.50   15.00    --   84.06 -77.00 -60.00   52
 35  ω     41.00  66.00   0.50   15.00    --   84.06 -94.00 -90.00   50
 36  ω     75.00 107.00   0.50   15.00    --   84.06-111.00 120.00   64
 37  ω     74.00  99.00   0.50   15.00    --   84.06 -94.00-150.00   50
 38  ω     44.00  72.00   0.50   15.00    --   84.06 -77.00-180.00   56
 39  ω     93.00 118.00   0.50   15.00    --   86.75  -1.00-113.46   50
 40  ω     46.00  81.00   0.50   15.00    --   86.75  -1.00-113.46   70
 41  ω     79.00 129.00   0.50   15.00    --   86.75  25.00  71.42  100
 42  ω     63.00  88.00   0.50   15.00    --   86.75  16.00 -74.32   50
 43  ω     85.00 111.00   0.50   15.00    --   86.75  25.00 -76.27   52
 44  ω     70.00 141.00   0.50   15.00    --   86.75  25.00  30.41  142
 45  ω     60.00 100.00   0.50   15.00    --   86.75  18.00-154.75   80
 46  ω     62.00 109.00   0.50   15.00    --   86.75  24.00  -4.50   94
 47  ω     83.00 108.00   0.50   15.00    --   86.75-110.00-160.48   50
 48  ω     58.00  96.00   0.50   15.00    --   86.75  14.00  -9.02   76
 49  ω     42.00  75.00   0.50   15.00    --   86.75-110.00-160.48   66
 50  ω     60.00 123.00   0.50   15.00    --   86.75   2.00 160.92  126
 51  ω     47.00  87.00   0.50   15.00    --   56.98-124.00-129.00   80
 52  ω     42.00  76.00   0.50   15.00    --   56.98-125.00  30.00   68
 53  ω     65.00  94.00   0.50   15.00    --   56.98  45.00-120.00   58
 54  ω     65.00 103.00   0.50   15.00    --   69.64-125.00-180.00   76
 55  ω     19.00  45.00   0.50   15.00    --   69.64 -45.00   0.00   52
 56  ω     88.00 122.00   0.50   15.00    --   69.64  30.00  90.00   68
 57  ω     94.00 120.00   0.50   15.00    --   69.64  45.00 -30.00   52
 58  ω     24.00  50.00   0.50   15.00    --   69.64 -45.00-180.00   52
 59  ω     42.00  80.00   0.50   15.00    --   69.64 -94.00 -90.00   76
 60  ω     32.00  58.00   0.50   15.00    --   69.64 -94.00 120.00   52
 61  ω     56.00  82.00   0.50   15.00    --   84.06 -77.00 150.00   52
 62  ω     41.00  91.00   0.50   15.00    --   84.06 -94.00 120.00  100
 63  ω     62.00  88.00   0.50   15.00    --   84.06 -94.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1134864000
_diffrn_orient_matrix_UB_12      0.0247550000
_diffrn_orient_matrix_UB_13      0.0006710000
_diffrn_orient_matrix_UB_21      -0.0089929000
_diffrn_orient_matrix_UB_22      -0.0065963000
_diffrn_orient_matrix_UB_23      -0.0378248000
_diffrn_orient_matrix_UB_31      -0.0390874000
_diffrn_orient_matrix_UB_32      0.0732850000
_diffrn_orient_matrix_UB_33      -0.0036046000
_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                16667
_reflns_number_total             21356
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1691
_refine_ls_number_reflns         21356
_refine_ls_number_restraints     1307
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+8.8819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P003-P004 \\sim P1-P0
 with sigma of 0.02
 B3-N11 \\sim B3A-N11A
 with sigma of 0.02
 N11-C24 \\sim N11A-C4A
 with sigma of 0.02
 P003-N008 \\sim P1-N0
 with sigma of 0.02
 P004-N11 \\sim P0-N11A
 with sigma of 0.04
 N00A-N11 \\sim N2-N11A
 with sigma of 0.04
 N00C-N11 \\sim N00D-N11A
 with sigma of 0.04
 P003-N00B \\sim P1-N1
 with sigma of 0.02
 P004-C24 \\sim P0-C4A
 with sigma of 0.02
 N008-C00F \\sim N0-C1
 with sigma of 0.02
 N008-C030 \\sim N0-C0
 with sigma of 0.02
 N00A-B3 \\sim N2-B3A
 with sigma of 0.02
 N00A-C00N \\sim N2-C1D
 with sigma of 0.02
 N00A-C024 \\sim N2-C1E
 with sigma of 0.02
 N00B-C00V \\sim N1-C2
 with sigma of 0.02
 N00B-C01B \\sim N1-C3
 with sigma of 0.02
 N00C-B3 \\sim N00D-B3A
 with sigma of 0.02
 N00C-C00Y \\sim N00D-C1F
 with sigma of 0.02
 N00C-C01L \\sim N00D-C1G
 with sigma of 0.02
 C00F-C41 \\sim C1-C42
 with sigma of 0.02
 C00F-C00P \\sim C1-C4
 with sigma of 0.02
 C41-C00R \\sim C42-C7
 with sigma of 0.02
 C41-C01M \\sim C42-C01N
 with sigma of 0.02
 C00N-C00Z \\sim C1D-C1H
 with sigma of 0.02
 C00N-C40 \\sim C1D-C1I
 with sigma of 0.02
 C00P-C011 \\sim C4-C8
 with sigma of 0.02
 C00P-C01A \\sim C4-C9
 with sigma of 0.02
 C00R-C020 \\sim C7-C14
 with sigma of 0.02
 C00R-C02F \\sim C7-C15
 with sigma of 0.02
 C00V-C018 \\sim C2-C23
 with sigma of 0.02
 C00V-C02N \\sim C2-C6
 with sigma of 0.02
 C00Y-C01D \\sim C1F-C1J
 with sigma of 0.02
 C00Y-C01R \\sim C1F-C1K
 with sigma of 0.02
 C00Z-C01K \\sim C1H-C1M
 with sigma of 0.02
 C00Z-C01S \\sim C1H-C1N
 with sigma of 0.02
 C011-C02Y \\sim C8-C17
 with sigma of 0.02
 C011-C039 \\sim C8-C18
 with sigma of 0.02
 C40-C023 \\sim C1I-C1O
 with sigma of 0.02
 C40-C029 \\sim C1I-C1P
 with sigma of 0.02
 C018-C019 \\sim C23-C10
 with sigma of 0.02
 C018-C02Q \\sim C23-C11
 with sigma of 0.02
 C019-C028 \\sim C10-C19
 with sigma of 0.02
 C019-C032 \\sim C10-C1A
 with sigma of 0.02
 C01A-C01C \\sim C9-C16
 with sigma of 0.02
 C01B-C030 \\sim C3-C0
 with sigma of 0.02
 C01C-C01M \\sim C16-C01N
 with sigma of 0.02
 C01D-C01V \\sim C1J-C1Q
 with sigma of 0.02
 C01D-C026 \\sim C1J-C1L
 with sigma of 0.02
 C01K-C02K \\sim C1M-C1V
 with sigma of 0.02
 C01K-C02U \\sim C1M-C02V
 with sigma of 0.02
 C01L-C024 \\sim C1G-C1E
 with sigma of 0.02
 C01R-C027 \\sim C1K-C1R
 with sigma of 0.02
 C01R-C02M \\sim C1K-C1S
 with sigma of 0.02
 C01S-C02O \\sim C1N-C1W
 with sigma of 0.02
 C01V-C02W \\sim C1Q-C1Z
 with sigma of 0.02
 C01V-C03D \\sim C1Q-C1U
 with sigma of 0.02
 C023-C02X \\sim C1O-C1X
 with sigma of 0.02
 C023-C03E \\sim C1O-C1Y
 with sigma of 0.02
 C026-C02C \\sim C1L-C1T
 with sigma of 0.02
 C027-C02C \\sim C1R-C1T
 with sigma of 0.02
 C029-C02O \\sim C1P-C1W
 with sigma of 0.02
 C02M-C031 \\sim C1S-C20
 with sigma of 0.02
 C02M-C03C \\sim C1S-C21
 with sigma of 0.02
 C02N-C02Z \\sim C6-C12
 with sigma of 0.02
 C02N-C038 \\sim C6-C13
 with sigma of 0.02
 C02Q-C033 \\sim C11-C1B
 with sigma of 0.02
 C02Z-C033 \\sim C12-C1B
 with sigma of 0.02
 C038-C03A \\sim C13-C1C
 with sigma of 0.02
 C038-C03F \\sim C13-C03G
 with sigma of 0.02
 P003-C00F \\sim P1-C1
 with sigma of 0.04
 P003-C00V \\sim P1-C2
 with sigma of 0.04
 P003-C01B \\sim P1-C3
 with sigma of 0.04
 P003-C030 \\sim P1-C0
 with sigma of 0.04
 P003-C24 \\sim P1-C4A
 with sigma of 0.04
 P004-N008 \\sim P0-N0
 with sigma of 0.04
 P004-N00B \\sim P0-N1
 with sigma of 0.04
 N008-N00B \\sim N0-N1
 with sigma of 0.04
 N008-C41 \\sim N0-C42
 with sigma of 0.04
 N008-C00P \\sim N0-C4
 with sigma of 0.04
 N008-C01B \\sim N0-C3
 with sigma of 0.04
 N00A-N00C \\sim N2-N00D
 with sigma of 0.04
 N00A-C00Z \\sim N2-C1H
 with sigma of 0.04
 N00A-C40 \\sim N2-C1I
 with sigma of 0.04
 N00A-C01L \\sim N2-C1G
 with sigma of 0.04
 N00B-C018 \\sim N1-C23
 with sigma of 0.04
 N00B-C02N \\sim N1-C6
 with sigma of 0.04
 N00B-C030 \\sim N1-C0
 with sigma of 0.04
 N00C-C01D \\sim N00D-C1J
 with sigma of 0.04
 N00C-C01R \\sim N00D-C1K
 with sigma of 0.04
 N00C-C024 \\sim N00D-C1E
 with sigma of 0.04
 B3-C00N \\sim B3A-C1D
 with sigma of 0.04
 B3-C00Y \\sim B3A-C1F
 with sigma of 0.04
 B3-C01L \\sim B3A-C1G
 with sigma of 0.04
 B3-C024 \\sim B3A-C1E
 with sigma of 0.04
 B3-C24 \\sim B3A-C4A
 with sigma of 0.04
 C00F-C00R \\sim C1-C7
 with sigma of 0.04
 C00F-C011 \\sim C1-C8
 with sigma of 0.04
 C00F-C01A \\sim C1-C9
 with sigma of 0.04
 C00F-C01M \\sim C1-C01N
 with sigma of 0.04
 C00F-C030 \\sim C1-C0
 with sigma of 0.04
 C41-C00P \\sim C42-C4
 with sigma of 0.04
 C41-C01C \\sim C42-C16
 with sigma of 0.04
 C41-C020 \\sim C42-C14
 with sigma of 0.04
 C41-C02F \\sim C42-C15
 with sigma of 0.04
 C00N-C01K \\sim C1D-C1M
 with sigma of 0.04
 C00N-C01S \\sim C1D-C1N
 with sigma of 0.04
 C00N-C023 \\sim C1D-C1O
 with sigma of 0.04
 C00N-C024 \\sim C1D-C1E
 with sigma of 0.04
 C00N-C029 \\sim C1D-C1P
 with sigma of 0.04
 C00P-C01C \\sim C4-C16
 with sigma of 0.04
 C00P-C02Y \\sim C4-C17
 with sigma of 0.04
 C00P-C039 \\sim C4-C18
 with sigma of 0.04
 C00R-C01M \\sim C7-C01N
 with sigma of 0.04
 C00V-C019 \\sim C2-C10
 with sigma of 0.04
 C00V-C01B \\sim C2-C3
 with sigma of 0.04
 C00V-C02Q \\sim C2-C11
 with sigma of 0.04
 C00V-C02Z \\sim C2-C12
 with sigma of 0.04
 C00V-C038 \\sim C2-C13
 with sigma of 0.04
 C00Y-C01L \\sim C1F-C1G
 with sigma of 0.04
 C00Y-C01V \\sim C1F-C1Q
 with sigma of 0.04
 C00Y-C026 \\sim C1F-C1L
 with sigma of 0.04
 C00Y-C027 \\sim C1F-C1R
 with sigma of 0.04
 C00Y-C02M \\sim C1F-C1S
 with sigma of 0.04
 C00Z-C40 \\sim C1H-C1I
 with sigma of 0.04
 C00Z-C02K \\sim C1H-C1V
 with sigma of 0.04
 C00Z-C02O \\sim C1H-C1W
 with sigma of 0.04
 C00Z-C02U \\sim C1H-C02V
 with sigma of 0.04
 C011-C01A \\sim C8-C9
 with sigma of 0.04
 C40-C02O \\sim C1I-C1W
 with sigma of 0.04
 C40-C02X \\sim C1I-C1X
 with sigma of 0.04
 C40-C03E \\sim C1I-C1Y
 with sigma of 0.04
 C018-C028 \\sim C23-C19
 with sigma of 0.04
 C018-C02N \\sim C23-C6
 with sigma of 0.04
 C018-C032 \\sim C23-C1A
 with sigma of 0.04
 C018-C033 \\sim C23-C1B
 with sigma of 0.04
 C019-C02Q \\sim C10-C11
 with sigma of 0.04
 C01A-C01M \\sim C9-C01N
 with sigma of 0.04
 C01D-C01R \\sim C1J-C1K
 with sigma of 0.04
 C01D-C02C \\sim C1J-C1T
 with sigma of 0.04
 C01D-C02W \\sim C1J-C1Z
 with sigma of 0.04
 C01D-C03D \\sim C1J-C1U
 with sigma of 0.04
 C01K-C01S \\sim C1M-C1N
 with sigma of 0.04
 C01R-C02C \\sim C1K-C1T
 with sigma of 0.04
 C01R-C031 \\sim C1K-C20
 with sigma of 0.04
 C01R-C03C \\sim C1K-C21
 with sigma of 0.04
 C01S-C029 \\sim C1N-C1P
 with sigma of 0.04
 C01V-C026 \\sim C1Q-C1L
 with sigma of 0.04
 C020-C02F \\sim C14-C15
 with sigma of 0.04
 C023-C029 \\sim C1O-C1P
 with sigma of 0.04
 C026-C027 \\sim C1L-C1R
 with sigma of 0.04
 C027-C02M \\sim C1R-C1S
 with sigma of 0.04
 C028-C032 \\sim C19-C1A
 with sigma of 0.04
 C02K-C02U \\sim C1V-C02V
 with sigma of 0.04
 C02N-C033 \\sim C6-C1B
 with sigma of 0.04
 C02N-C03A \\sim C6-C1C
 with sigma of 0.04
 C02N-C03F \\sim C6-C03G
 with sigma of 0.04
 C02Q-C02Z \\sim C11-C12
 with sigma of 0.04
 C02W-C03D \\sim C1Z-C1U
 with sigma of 0.04
 C02X-C03E \\sim C1X-C1Y
 with sigma of 0.04
 C02Y-C039 \\sim C17-C18
 with sigma of 0.04
 C02Z-C038 \\sim C12-C13
 with sigma of 0.04
 C031-C03C \\sim C20-C21
 with sigma of 0.04
 C03A-C03F \\sim C1C-C03G
 with sigma of 0.04
2. Rigid bond restraints
 B3A, N11A, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N11A) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C038) \\sim Ueq, Uanis(P003) \\sim Ueq, Uanis(P004) \\sim Ueq,
Uanis(N008) \\sim Ueq, Uanis(N00B) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C00F)
\\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C4A) \\sim Ueq, Uanis(N11A) \\sim Ueq, Uanis(B3A) \\sim Ueq, Uanis(N00D)
\\sim Ueq, Uanis(P0) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C1G) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C018)
\\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(P1) \\sim Ueq,
Uanis(B3) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C00R)
\\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(N0) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N00A) \\sim Ueq, Uanis(N00C) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1Q) \\sim Ueq, Uanis(C1R)
\\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C0) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N)
\\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C1V) \\sim Ueq, Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1Z)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C1W)
\\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Y) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C03D)
\\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C1C) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C03E) \\sim Ueq, : with sigma of 0.015 and sigma
for terminal atoms of 0.03
Uanis(C1D) \\sim Ueq, Uanis(B3A) \\sim Ueq, Uanis(P0) \\sim Ueq, Uanis(P1)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(N0) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N11A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N00D)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq,
Uanis(C1G) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C03G)
\\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq,
Uanis(C1K) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O)
\\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1Q) \\sim Ueq,
Uanis(C1R) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C02V)
\\sim Ueq, Uanis(C1W) \\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Y) \\sim Ueq,
Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1Z) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, : with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C1O) = Uanis(C00R)
4. Rigid body (RIGU) restrains
 N11A, B3A, C4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C00F, C00P, C01A, C01C, C01M, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00V, C02N, C02Z, C033, C02Q, C018
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00Y, C01R, C027, C02C, C026, C01D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00N, C00Z, C01S, C02O, C029, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00C, B3, N00A, C024, C01L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P003, N00B, C01B, C030, N008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, C1I, C1P, C1W, C1N, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C1L, C1T, C1R, C1K, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1E, C1G, N00D, B3A, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C4, C9, C16, C01N, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C6, C12, C1B, C11, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0, N0, P1, N1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P0)=Sof(P1)=Sof(N0)=Sof(N1)=Sof(C4A)=Sof(C1)=Sof(C0)=Sof(H0A)=Sof(H0B)=
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(N11A)=Sof(C42)=Sof(C4)=Sof(C23)=Sof(C6)=
 Sof(B3A)=Sof(C7)=Sof(H7A)=Sof(C01N)=Sof(H01)=Sof(C8)=Sof(H8A)=Sof(C9)=Sof(H9A)=
 Sof(C10)=Sof(H10A)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(C13)=Sof(H13A)=
 Sof(N2)=Sof(N00D)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(H1CC)=Sof(C03G)=Sof(H17)=Sof(H23)=Sof(H24)=Sof(C1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(C1I)=Sof(C1J)=Sof(C1K)=
 Sof(C1L)=Sof(H1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(H1N)=Sof(C1O)=Sof(H1O)=
 Sof(C1P)=Sof(H1P)=Sof(C1Q)=Sof(H1Q)=Sof(C1R)=Sof(H1R)=Sof(C1S)=Sof(H1S)=
 Sof(C1T)=Sof(H1T)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(H1UC)=Sof(C1V)=Sof(H1VA)=
 Sof(H1VB)=Sof(H1VC)=Sof(C02V)=Sof(H18)=Sof(H25)=Sof(H26)=Sof(C1W)=Sof(H1W)=
 Sof(C1X)=Sof(H1XA)=Sof(H1XB)=Sof(H1XC)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(H1YC)=
 Sof(C1Z)=Sof(H1ZA)=Sof(H1ZB)=Sof(H1ZC)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(P003)=Sof(P004)=Sof(N008)=Sof(N00A)=Sof(N00B)=Sof(N00C)=Sof(B3)=Sof(C00F)=
 Sof(C41)=Sof(C00N)=Sof(C00P)=Sof(C00R)=Sof(H00R)=Sof(C00V)=Sof(C00Y)=Sof(C00Z)=
 Sof(C011)=Sof(H011)=Sof(C40)=Sof(C018)=Sof(C019)=Sof(H019)=Sof(C01A)=Sof(H01H)=
 Sof(C01B)=Sof(H01K)=Sof(H01L)=Sof(C01C)=Sof(H01M)=Sof(C01D)=Sof(C01K)=
 Sof(H01N)=Sof(C01L)=Sof(H01R)=Sof(C01M)=Sof(H01S)=Sof(N11)=Sof(C01R)=Sof(C01S)=
 Sof(H01U)=Sof(C01V)=Sof(H01V)=Sof(C020)=Sof(H3)=Sof(H)=Sof(HA)=Sof(C023)=
 Sof(H023)=Sof(C024)=Sof(H024)=Sof(C026)=Sof(H026)=Sof(C027)=Sof(H027)=
 Sof(C028)=Sof(H4)=Sof(HB)=Sof(HC)=Sof(C029)=Sof(H029)=Sof(C02C)=Sof(H5)=
 Sof(C02F)=Sof(H6)=Sof(HD)=Sof(HE)=Sof(C02K)=Sof(H7)=Sof(HF)=Sof(HG)=Sof(C02M)=
 Sof(H8)=Sof(C02N)=Sof(C02O)=Sof(H9)=Sof(C02Q)=Sof(H10)=Sof(C02U)=Sof(H11)=
 Sof(HP)=Sof(HQ)=Sof(C02W)=Sof(H12)=Sof(HR)=Sof(HS)=Sof(C02X)=Sof(H13)=Sof(HT)=
 Sof(HU)=Sof(C02Y)=Sof(H14)=Sof(HV)=Sof(HW)=Sof(C02Z)=Sof(H15)=Sof(C030)=
 Sof(H03J)=Sof(H03K)=Sof(C031)=Sof(H03L)=Sof(H03M)=Sof(H03N)=Sof(C032)=
 Sof(H03O)=Sof(H03P)=Sof(H03Q)=Sof(C033)=Sof(H033)=Sof(C24)=Sof(C038)=Sof(H038)=
 Sof(C039)=Sof(H03R)=Sof(H03S)=Sof(H03T)=Sof(C03A)=Sof(H03U)=Sof(H03V)=
 Sof(H03W)=Sof(C03C)=Sof(H03X)=Sof(H03Y)=Sof(HX)=Sof(C03D)=Sof(H03Z)=Sof(HY)=
 Sof(HZ)=Sof(C03E)=Sof(H03)=Sof(H19)=Sof(H20)=Sof(C03F)=Sof(H16)=Sof(H21)=
 Sof(H22)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C011(H011), C014(H014), C016(H016), C019(H019),
 C01F(H01F), C01J(H01J), C01K(H01N), C01T(H01T), C01V(H01V), C01X(H01X),
 C01Z(H01Z), C023(H023), C02M(H8), C038(H038), C7(H7A), C8(H8A), C10(H10A),
 C13(H13A), C1M(H1M), C1O(H1O), C1Q(H1Q), C1S(H1S)
6.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C010(H01A,H01B), C01B(H01K,H01L), C030(H03J,H03K), C0(H0A,
 H0B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00S(H00S), C01A(H01H), C01C(H01M), C01G(H01G),
 C01I(H01I), C01L(H01R), C01M(H01S), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01S(H01U), C01W(H01W), C01Y(H01Y), C024(H024), C026(H026), C027(H027),
 C029(H029), C02A(H02G), C02C(H5), C02D(H02K), C02E(H02L), C02J(H02V), C02O(H9),
  C02Q(H10), C02Z(H15), C033(H033), C01N(H01), C9(H9A), C11(H11A), C12(H12A),
 C16(H16A), C1B(H1B), C1E(H1E), C1G(H1G), C1L(H1L), C1N(H1N), C1P(H1P),
 C1R(H1R), C1T(H1T), C1W(H1W)
6.d Idealised Me refined as rotating group:
 C01U(H01C,H01D,H01E), C020(H3,H,HA), C021(H02A,H02B,H02C), C022(H02D,H02E,
 H02F), C028(H4,HB,HC), C02B(H02H,H02I,H02J), C02F(H6,HD,HE), C02G(H02M,H02N,
 H02O), C02H(H02P,H02Q,H02R), C02I(H02S,H02T,H02U), C02K(H7,HF,HG), C02L(H02W,
 H02X,H02Y), C02P(H02Z,HH,HI), C02R(H02,HJ,HK), C02S(H1,HL,HM), C02T(H2,HN,HO),
 C02U(H11,HP,HQ), C02W(H12,HR,HS), C02X(H13,HT,HU), C02Y(H14,HV,HW), C031(H03L,
 H03M,H03N), C032(H03O,H03P,H03Q), C034(H03A,H03B,H03C), C036(H03D,H03E,H03F),
 C22(H22A,H22B,H22C), C039(H03R,H03S,H03T), C03A(H03U,H03V,H03W), C03B(H03G,
 H03H,H03I), C03C(H03X,H03Y,HX), C03D(H03Z,HY,HZ), C03E(H03,H19,H20), C03F(H16,
 H21,H22), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,
 H1CC), C03G(H17,H23,H24), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C02V(H18,
 H25,H26), C1X(H1XA,H1XB,H1XC), C1Y(H1YA,H1YB,H1YC), C1Z(H1ZA,H1ZB,H1ZC),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
P001 P 0.53147(4) 0.60169(3) 0.24937(2) 0.01989(12) Uani 1 1 d . . . . .
P002 P 0.45953(4) 0.49584(3) 0.24274(2) 0.02514(13) Uani 1 1 d . . . . .
P003 P 0.25787(8) 0.31768(5) 0.44939(3) 0.0228(2) Uani 0.6955(17) 1 d D U P A 1
P004 P 0.34954(7) 0.21868(5) 0.45715(2) 0.0330(3) Uani 0.6955(17) 1 d D U P A 1
N005 N 0.61575(12) 0.59605(8) 0.28424(4) 0.0215(4) Uani 1 1 d . . . . .
N006 N 0.12849(13) 0.65093(9) 0.23689(4) 0.0240(4) Uani 1 1 d . . . . .
N007 N 0.06509(12) 0.54444(9) 0.23009(4) 0.0228(4) Uani 1 1 d . . . . .
N008 N 0.1662(8) 0.3030(7) 0.41775(19) 0.0204(15) Uani 0.6955(17) 1 d D U P A 1
N009 N 0.63181(13) 0.59269(9) 0.22641(4) 0.0253(4) Uani 1 1 d . . . . .
N00A N 0.1924(7) 0.1984(7) 0.5729(2) 0.0218(14) Uani 0.6955(17) 1 d D U P A 1
N00B N 0.3315(4) 0.3587(4) 0.42383(15) 0.0240(12) Uani 0.6955(17) 1 d D U P A 1
N00C N 0.3427(4) 0.1357(3) 0.57457(13) 0.0187(10) Uani 0.6955(17) 1 d D U P A 1
N10 N 0.26009(13) 0.55487(9) 0.24712(5) 0.0303(4) Uani 1 1 d . . . . .
B3 B 0.2749(5) 0.1779(3) 0.55397(14) 0.0253(11) Uani 0.6955(17) 1 d D U P A 1
C00F C 0.0668(9) 0.2733(5) 0.4216(4) 0.0213(18) Uani 0.6955(17) 1 d D U P A 1
C00G C 0.56677(16) 0.56552(11) 0.33907(5) 0.0246(4) Uani 1 1 d . . . . .
C00H C 0.59125(15) 0.61443(11) 0.31649(5) 0.0232(4) Uani 1 1 d . . . . .
C41 C 0.0496(10) 0.2036(6) 0.4148(4) 0.022(2) Uani 0.6955(17) 1 d D U P A 1
C00J C -0.01642(16) 0.59063(12) 0.22283(6) 0.0285(5) Uani 1 1 d . . . . .
H00J H -0.087249 0.579209 0.215927 0.034 Uiso 1 1 calc R U . . .
C00K C 0.04892(15) 0.47280(11) 0.23039(6) 0.0254(5) Uani 1 1 d . . . . .
C00L C 0.18945(17) 0.71118(10) 0.24389(6) 0.0267(5) Uani 1 1 d . . . . .
C00M C 0.02074(16) 0.65337(11) 0.22711(6) 0.0284(5) Uani 1 1 d . . . . .
H00M H -0.019741 0.693360 0.223997 0.034 Uiso 1 1 calc R U . . .
C00N C 0.0964(7) 0.2363(5) 0.5621(4) 0.028(2) Uani 0.6955(17) 1 d D U P A 1
C00O C 0.62361(17) 0.61276(12) 0.19238(5) 0.0286(5) Uani 1 1 d . . . . .
C00P C -0.0085(9) 0.3121(5) 0.4355(4) 0.025(2) Uani 0.6955(17) 1 d D U P A 1
C00Q C 0.56276(18) 0.49080(11) 0.33119(6) 0.0293(5) Uani 1 1 d . . . . .
H00Q H 0.565002 0.485661 0.306922 0.035 Uiso 1 1 calc R U . . .
C00R C 0.1300(13) 0.1592(8) 0.4001(3) 0.0289(10) Uani 0.6955(17) 1 d D U P A 1
H00R H 0.198774 0.183102 0.402706 0.035 Uiso 0.6955(17) 1 calc R U P A 1
C00S C 0.54689(18) 0.58651(12) 0.37046(6) 0.0306(5) Uani 1 1 d . . . . .
H00S H 0.531556 0.553902 0.386207 0.037 Uiso 1 1 calc R U . . .
C00T C 0.70928(16) 0.55742(12) 0.27940(6) 0.0283(5) Uani 1 1 d . . . . .
H00A H 0.695873 0.508416 0.280627 0.034 Uiso 1 1 calc R U . . .
H00B H 0.768178 0.569363 0.296266 0.034 Uiso 1 1 calc R U . . .
C00U C 0.59484(18) 0.68330(11) 0.32497(6) 0.0298(5) Uani 1 1 d . . . . .
C00V C 0.4055(6) 0.4115(5) 0.4353(4) 0.0309(18) Uani 0.6955(17) 1 d D U P A 1
C00W C 0.21391(18) 0.75051(11) 0.21742(6) 0.0305(5) Uani 1 1 d . . . . .
C5 C 0.34264(16) 0.52983(10) 0.24556(5) 0.0243(4) Uani 1 1 d . . . . .
C00Y C 0.4299(6) 0.0964(4) 0.5671(3) 0.0228(14) Uani 0.6955(17) 1 d D U P A 1
C00Z C 0.0110(9) 0.1974(5) 0.5475(4) 0.0278(19) Uani 0.6955(17) 1 d D U P A 1
C010 C 0.73289(16) 0.57714(12) 0.24519(6) 0.0289(5) Uani 1 1 d . . . . .
H01A H 0.779370 0.616987 0.246314 0.035 Uiso 1 1 calc R U . . .
H01B H 0.767317 0.539545 0.234785 0.035 Uiso 1 1 calc R U . . .
C011 C 0.0100(8) 0.3861(5) 0.4412(2) 0.0239(16) Uani 0.6955(17) 1 d D U P A 1
H011 H 0.085071 0.393166 0.449887 0.029 Uiso 0.6955(17) 1 calc R U P A 1
C012 C 0.02956(17) 0.44180(12) 0.25995(6) 0.0315(5) Uani 1 1 d . . . . .
C40 C 0.0871(10) 0.3031(6) 0.5695(5) 0.032(2) Uani 0.6955(17) 1 d D U P A 1
C014 C 0.6262(2) 0.73573(12) 0.30099(6) 0.0385(6) Uani 1 1 d . . . . .
H014 H 0.597170 0.720959 0.278296 0.046 Uiso 1 1 calc R U . . .
C015 C 0.62039(19) 0.68165(12) 0.18425(6) 0.0355(5) Uani 1 1 d . . . . .
C016 C 0.18602(19) 0.72775(12) 0.18187(6) 0.0339(5) Uani 1 1 d . . . . .
H016 H 0.128531 0.693935 0.181861 0.041 Uiso 1 1 calc R U . . .
C017 C 0.61743(18) 0.56303(12) 0.16769(6) 0.0330(5) Uani 1 1 d . . . . .
C018 C 0.3724(7) 0.4760(5) 0.4427(3) 0.031(2) Uani 0.6955(17) 1 d D U P A 1
C019 C 0.2591(7) 0.4964(5) 0.4376(2) 0.0281(15) Uani 0.6955(17) 1 d D U P A 1
H019 H 0.217658 0.456172 0.429113 0.034 Uiso 0.6955(17) 1 calc R U P A 1
C01A C -0.1025(8) 0.2812(5) 0.4406(3) 0.0265(18) Uani 0.6955(17) 1 d D U P A 1
H01H H -0.153877 0.306557 0.450017 0.032 Uiso 0.6955(17) 1 calc R U P A 1
C01B C 0.2873(5) 0.3608(4) 0.38912(19) 0.0271(14) Uani 0.6955(17) 1 d D U P A 1
H01K H 0.341981 0.351585 0.374667 0.032 Uiso 0.6955(17) 1 calc R U P A 1
H01L H 0.256454 0.405584 0.383420 0.032 Uiso 0.6955(17) 1 calc R U P A 1
C01C C -0.1227(9) 0.2148(5) 0.4322(3) 0.033(2) Uani 0.6955(17) 1 d D U P A 1
H01M H -0.188184 0.195413 0.435280 0.039 Uiso 0.6955(17) 1 calc R U P A 1
C01D C 0.4125(6) 0.0273(4) 0.5600(3) 0.0268(14) Uani 0.6955(17) 1 d D U P A 1
C01E C 0.05203(18) 0.43670(12) 0.20129(6) 0.0322(5) Uani 1 1 d . . . . .
C01F C 0.6376(2) 0.73683(12) 0.21012(6) 0.0357(5) Uani 1 1 d . . . . .
H01F H 0.655852 0.714514 0.232025 0.043 Uiso 1 1 calc R U . . .
C01G C 0.6023(2) 0.58364(14) 0.13482(6) 0.0421(6) Uani 1 1 d . . . . .
H01G H 0.598180 0.550730 0.117813 0.050 Uiso 1 1 calc R U . . .
C01H C 0.22088(19) 0.72822(12) 0.27686(6) 0.0344(5) Uani 1 1 d . . . . .
C01I C 0.5493(2) 0.65375(13) 0.37877(6) 0.0372(6) Uani 1 1 d . . . . .
H01I H 0.534717 0.667281 0.400049 0.045 Uiso 1 1 calc R U . . .
C01J C 0.62924(19) 0.48870(12) 0.17548(6) 0.0354(6) Uani 1 1 d . . . . .
H01J H 0.629962 0.482933 0.199836 0.042 Uiso 1 1 calc R U . . .
C01K C 0.0171(9) 0.1233(6) 0.5388(3) 0.036(3) Uani 0.6955(17) 1 d D U P A 1
H01N H 0.081853 0.105128 0.551748 0.044 Uiso 0.6955(17) 1 calc R U P A 1
C01L C 0.3035(4) 0.1323(3) 0.60499(15) 0.0218(11) Uani 0.6955(17) 1 d D U P A 1
H01R H 0.335177 0.108863 0.623904 0.026 Uiso 0.6955(17) 1 calc R U P A 1
C01M C -0.0479(10) 0.1762(6) 0.4195(3) 0.031(2) Uani 0.6955(17) 1 d D U P A 1
H01S H -0.062684 0.130524 0.413816 0.037 Uiso 0.6955(17) 1 calc R U P A 1
N11 N 0.2841(2) 0.19476(17) 0.51959(9) 0.0331(8) Uani 0.6955(17) 1 d D U P A 1
C01O C 0.5729(2) 0.70167(13) 0.35622(6) 0.0396(6) Uani 1 1 d . . . . .
H01O H 0.574089 0.747945 0.362209 0.048 Uiso 1 1 calc R U . . .
C01P C 0.2697(2) 0.80970(12) 0.22496(7) 0.0402(6) Uani 1 1 d . . . . .
H01P H 0.286338 0.838002 0.207585 0.048 Uiso 1 1 calc R U . . .
C01Q C 0.0365(2) 0.36723(13) 0.20221(7) 0.0421(6) Uani 1 1 d . . . . .
H01Q H 0.039430 0.341219 0.182819 0.051 Uiso 1 1 calc R U . . .
C01R C 0.5279(5) 0.1273(3) 0.5665(2) 0.0254(12) Uani 0.6955(17) 1 d D U P A 1
C01S C -0.0835(9) 0.2306(6) 0.5388(4) 0.040(3) Uani 0.6955(17) 1 d D U P A 1
H01U H -0.141271 0.206376 0.527881 0.048 Uiso 0.6955(17) 1 calc R U P A 1
C01T C 0.0789(2) 0.47089(13) 0.17011(7) 0.0440(6) Uani 1 1 d . . . . .
H01T H 0.064461 0.520127 0.172167 0.053 Uiso 1 1 calc R U . . .
C01U C 0.4616(2) 0.45869(12) 0.33946(7) 0.0390(6) Uani 1 1 d . . . . .
H01C H 0.459226 0.460893 0.363329 0.059 Uiso 1 1 calc R U . . .
H01D H 0.458998 0.411492 0.332345 0.059 Uiso 1 1 calc R U . . .
H01E H 0.401777 0.483061 0.328021 0.059 Uiso 1 1 calc R U . . .
C01V C 0.3080(5) -0.0072(3) 0.56230(15) 0.0291(13) Uani 0.6955(17) 1 d D U P A
1
H01V H 0.257953 0.028220 0.567898 0.035 Uiso 0.6955(17) 1 calc R U P A 1
C01W C 0.0136(2) 0.37245(13) 0.25948(7) 0.0429(6) Uani 1 1 d . . . . .
H01W H 0.000311 0.350090 0.279108 0.052 Uiso 1 1 calc R U . . .
C01X C 0.1983(2) 0.68374(14) 0.30545(6) 0.0410(6) Uani 1 1 d . . . . .
H01X H 0.150958 0.646738 0.296155 0.049 Uiso 1 1 calc R U . . .
C01Y C 0.0167(2) 0.33574(13) 0.23105(7) 0.0455(7) Uani 1 1 d . . . . .
H01Y H 0.005311 0.288452 0.231213 0.055 Uiso 1 1 calc R U . . .
C01Z C 0.0294(2) 0.48174(14) 0.29162(6) 0.0420(6) Uani 1 1 d . . . . .
H01Z H 0.018332 0.530221 0.285489 0.050 Uiso 1 1 calc R U . . .
C020 C 0.0971(15) 0.1466(10) 0.3631(3) 0.047(4) Uani 0.6955(17) 1 d D U P A 1
H3 H 0.034904 0.117823 0.360328 0.070 Uiso 0.6955(17) 1 calc R U P A 1
H H 0.154130 0.124329 0.353557 0.070 Uiso 0.6955(17) 1 calc R U P A 1
HA H 0.081163 0.189766 0.351945 0.070 Uiso 0.6955(17) 1 calc R U P A 1
C021 C 0.5383(2) 0.44760(14) 0.15830(7) 0.0451(7) Uani 1 1 d . . . . .
H02A H 0.472428 0.464775 0.164729 0.068 Uiso 1 1 calc R U . . .
H02B H 0.546792 0.400201 0.164808 0.068 Uiso 1 1 calc R U . . .
H02C H 0.537217 0.451464 0.134337 0.068 Uiso 1 1 calc R U . . .
C022 C 0.6595(2) 0.45528(13) 0.34913(7) 0.0434(6) Uani 1 1 d . . . . .
H02D H 0.722863 0.476261 0.342784 0.065 Uiso 1 1 calc R U . . .
H02E H 0.658107 0.407506 0.343015 0.065 Uiso 1 1 calc R U . . .
H02F H 0.659081 0.459446 0.373029 0.065 Uiso 1 1 calc R U . . .
C023 C 0.1766(10) 0.3443(6) 0.5863(3) 0.041(3) Uani 0.6955(17) 1 d D U P A 1
H023 H 0.236054 0.312851 0.592888 0.049 Uiso 0.6955(17) 1 calc R U P A 1
C024 C 0.2143(3) 0.16730(19) 0.60320(10) 0.0226(8) Uani 0.6955(17) 1 d D U P A
1
H024 H 0.171567 0.170328 0.620522 0.027 Uiso 0.6955(17) 1 calc R U P A 1
B1 B 0.15791(18) 0.58237(12) 0.23855(6) 0.0235(5) Uani 1 1 d . . . . .
C026 C 0.4974(6) -0.0091(4) 0.5505(4) 0.0389(17) Uani 0.6955(17) 1 d D U P A 1
H026 H 0.487683 -0.054950 0.544180 0.047 Uiso 0.6955(17) 1 calc R U P A 1
C027 C 0.6094(5) 0.0868(3) 0.55782(18) 0.0319(12) Uani 0.6955(17) 1 d D U P A 1
H027 H 0.676530 0.106124 0.557316 0.038 Uiso 0.6955(17) 1 calc R U P A 1
C028 C 0.2213(12) 0.5168(6) 0.4699(2) 0.0390(19) Uani 0.6955(17) 1 d D U P A 1
H4 H 0.234022 0.479955 0.485827 0.059 Uiso 0.6955(17) 1 calc R U P A 1
HB H 0.146273 0.526528 0.466111 0.059 Uiso 0.6955(17) 1 calc R U P A 1
HC H 0.259043 0.557117 0.478528 0.059 Uiso 0.6955(17) 1 calc R U P A 1
C029 C -0.0089(10) 0.3329(6) 0.5611(4) 0.049(3) Uani 0.6955(17) 1 d D U P A 1
H029 H -0.017027 0.379222 0.565955 0.059 Uiso 0.6955(17) 1 calc R U P A 1
C02A C 0.2783(2) 0.78747(13) 0.28276(7) 0.0445(6) Uani 1 1 d . . . . .
H02G H 0.302019 0.800080 0.304841 0.053 Uiso 1 1 calc R U . . .
C02B C 0.5383(2) 0.77818(14) 0.21190(7) 0.0477(7) Uani 1 1 d . . . . .
H02H H 0.514476 0.797009 0.190100 0.072 Uiso 1 1 calc R U . . .
H02I H 0.553195 0.814912 0.227822 0.072 Uiso 1 1 calc R U . . .
H02J H 0.483753 0.749086 0.218929 0.072 Uiso 1 1 calc R U . . .
C02C C 0.5948(5) 0.0201(3) 0.5501(2) 0.0351(15) Uani 0.6955(17) 1 d D U P A 1
H5 H 0.651471 -0.006214 0.544414 0.042 Uiso 0.6955(17) 1 calc R U P A 1
C02D C 0.5932(2) 0.65103(15) 0.12652(7) 0.0497(7) Uani 1 1 d . . . . .
H02K H 0.580355 0.664082 0.104006 0.060 Uiso 1 1 calc R U . . .
C02E C 0.6029(2) 0.69948(14) 0.15105(6) 0.0474(7) Uani 1 1 d . . . . .
H02L H 0.597456 0.745759 0.145140 0.057 Uiso 1 1 calc R U . . .
C02F C 0.1450(8) 0.0892(5) 0.4167(2) 0.0380(16) Uani 0.6955(17) 1 d D U P A 1
H6 H 0.163801 0.094917 0.440475 0.057 Uiso 0.6955(17) 1 calc R U P A 1
HD H 0.200955 0.064878 0.407452 0.057 Uiso 0.6955(17) 1 calc R U P A 1
HE H 0.079880 0.063499 0.412534 0.057 Uiso 0.6955(17) 1 calc R U P A 1
C02G C 0.5840(3) 0.80574(12) 0.30617(7) 0.0486(7) Uani 1 1 d . . . . .
H02M H 0.508039 0.803548 0.305971 0.073 Uiso 1 1 calc R U . . .
H02N H 0.600966 0.835516 0.288430 0.073 Uiso 1 1 calc R U . . .
H02O H 0.615836 0.823405 0.327465 0.073 Uiso 1 1 calc R U . . .
C02H C 0.7457(2) 0.73835(14) 0.30212(7) 0.0502(7) Uani 1 1 d . . . . .
H02P H 0.776851 0.751511 0.324290 0.075 Uiso 1 1 calc R U . . .
H02Q H 0.764660 0.771392 0.286035 0.075 Uiso 1 1 calc R U . . .
H02R H 0.771821 0.693807 0.296765 0.075 Uiso 1 1 calc R U . . .
C02I C 0.7337(2) 0.46254(14) 0.16602(7) 0.0467(7) Uani 1 1 d . . . . .
H02S H 0.733244 0.465385 0.142044 0.070 Uiso 1 1 calc R U . . .
H02T H 0.743491 0.415532 0.173074 0.070 Uiso 1 1 calc R U . . .
H02U H 0.790953 0.490025 0.176901 0.070 Uiso 1 1 calc R U . . .
C02J C 0.3012(2) 0.82802(13) 0.25733(7) 0.0477(7) Uani 1 1 d . . . . .
H02V H 0.338803 0.868752 0.261996 0.057 Uiso 1 1 calc R U . . .
C02K C -0.0742(7) 0.0812(4) 0.54828(18) 0.0331(14) Uani 0.6955(17) 1 d D U P A
1
H7 H -0.083712 0.090180 0.571325 0.050 Uiso 0.6955(17) 1 calc R U P A 1
HF H -0.059229 0.033241 0.545597 0.050 Uiso 0.6955(17) 1 calc R U P A 1
HG H -0.138147 0.093245 0.533983 0.050 Uiso 0.6955(17) 1 calc R U P A 1
C02L C 0.1951(2) 0.46293(18) 0.16727(7) 0.0569(8) Uani 1 1 d . . . . .
H02W H 0.212056 0.414958 0.165852 0.085 Uiso 1 1 calc R U . . .
H02X H 0.235982 0.482610 0.186740 0.085 Uiso 1 1 calc R U . . .
H02Y H 0.211958 0.486103 0.147396 0.085 Uiso 1 1 calc R U . . .
C02M C 0.5485(4) 0.2007(3) 0.57522(14) 0.0322(12) Uani 0.6955(17) 1 d D U P A 1
H8 H 0.483634 0.219284 0.582959 0.039 Uiso 0.6955(17) 1 calc R U P A 1
C02N C 0.5132(5) 0.3941(3) 0.43888(16) 0.0344(12) Uani 0.6955(17) 1 d D U P A 1
C02O C -0.0943(10) 0.2975(6) 0.5457(3) 0.047(3) Uani 0.6955(17) 1 d D U P A 1
H9 H -0.159409 0.319581 0.540071 0.057 Uiso 0.6955(17) 1 calc R U P A 1
C02P C 0.7290(2) 0.78263(15) 0.20426(7) 0.0512(7) Uani 1 1 d . . . . .
H02Z H 0.790908 0.755069 0.202157 0.077 Uiso 1 1 calc R U . . .
HH H 0.743954 0.813616 0.222926 0.077 Uiso 1 1 calc R U . . .
HI H 0.710702 0.808537 0.183951 0.077 Uiso 1 1 calc R U . . .
C02Q C 0.4475(5) 0.5254(3) 0.4526(2) 0.0377(13) Uani 0.6955(17) 1 d D U P A 1
H10 H 0.426632 0.570247 0.456546 0.045 Uiso 0.6955(17) 1 calc R U P A 1
C02R C -0.0583(2) 0.46069(17) 0.31148(8) 0.0546(8) Uani 1 1 d . . . . .
H02 H -0.044940 0.415006 0.320078 0.082 Uiso 1 1 calc R U . . .
HJ H -0.125150 0.461552 0.297193 0.082 Uiso 1 1 calc R U . . .
HK H -0.061197 0.492023 0.329896 0.082 Uiso 1 1 calc R U . . .
C02S C 0.2989(2) 0.65088(15) 0.32197(7) 0.0507(7) Uani 1 1 d . . . . .
H1 H 0.346099 0.685809 0.332104 0.076 Uiso 1 1 calc R U . . .
HL H 0.333087 0.626488 0.305370 0.076 Uiso 1 1 calc R U . . .
HM H 0.281943 0.619324 0.338991 0.076 Uiso 1 1 calc R U . . .
C02T C 0.0139(2) 0.44572(17) 0.13897(7) 0.0562(8) Uani 1 1 d . . . . .
H2 H 0.030484 0.472172 0.120026 0.084 Uiso 1 1 calc R U . . .
HN H -0.060482 0.450629 0.141286 0.084 Uiso 1 1 calc R U . . .
HO H 0.029744 0.398135 0.135531 0.084 Uiso 1 1 calc R U . . .
C02U C 0.0289(11) 0.1131(8) 0.5028(3) 0.070(4) Uani 0.6955(17) 1 d D U P A 1
H11 H -0.030674 0.133416 0.489160 0.105 Uiso 0.6955(17) 1 calc R U P A 1
HP H 0.031524 0.064762 0.498081 0.105 Uiso 0.6955(17) 1 calc R U P A 1
HQ H 0.093707 0.134517 0.497863 0.105 Uiso 0.6955(17) 1 calc R U P A 1
C02W C 0.3160(4) -0.0594(3) 0.58969(14) 0.0396(11) Uani 0.6955(17) 1 d D U P A
1
H12 H 0.246157 -0.076532 0.592218 0.059 Uiso 0.6955(17) 1 calc R U P A 1
HR H 0.346602 -0.038649 0.610420 0.059 Uiso 0.6955(17) 1 calc R U P A 1
HS H 0.360432 -0.096739 0.584117 0.059 Uiso 0.6955(17) 1 calc R U P A 1
C02X C 0.1478(13) 0.3772(7) 0.6172(4) 0.058(3) Uani 0.6955(17) 1 d D U P A 1
H13 H 0.209853 0.398433 0.629106 0.087 Uiso 0.6955(17) 1 calc R U P A 1
HT H 0.120615 0.343118 0.631217 0.087 Uiso 0.6955(17) 1 calc R U P A 1
HU H 0.094188 0.411589 0.611226 0.087 Uiso 0.6955(17) 1 calc R U P A 1
C02Y C -0.0581(4) 0.4135(3) 0.46652(15) 0.0374(12) Uani 0.6955(17) 1 d D U P A
1
H14 H -0.038553 0.460281 0.471876 0.056 Uiso 0.6955(17) 1 calc R U P A 1
HV H -0.047279 0.386043 0.486601 0.056 Uiso 0.6955(17) 1 calc R U P A 1
HW H -0.131755 0.411561 0.457258 0.056 Uiso 0.6955(17) 1 calc R U P A 1
C02Z C 0.5853(4) 0.4446(4) 0.44968(13) 0.0395(14) Uani 0.6955(17) 1 d D U P A 1
H15 H 0.657787 0.434383 0.452243 0.047 Uiso 0.6955(17) 1 calc R U P A 1
C030 C 0.2039(3) 0.3066(2) 0.38502(9) 0.0260(8) Uani 0.6955(17) 1 d D U P A 1
H03J H 0.146537 0.319288 0.367749 0.031 Uiso 0.6955(17) 1 calc R U P A 1
H03K H 0.233555 0.262940 0.379076 0.031 Uiso 0.6955(17) 1 calc R U P A 1
C031 C 0.6372(6) 0.2085(4) 0.60367(16) 0.0472(15) Uani 0.6955(17) 1 d D U P A 1
H03L H 0.618284 0.185176 0.623245 0.071 Uiso 0.6955(17) 1 calc R U P A 1
H03M H 0.648400 0.256454 0.608691 0.071 Uiso 0.6955(17) 1 calc R U P A 1
H03N H 0.701438 0.188912 0.597239 0.071 Uiso 0.6955(17) 1 calc R U P A 1
C032 C 0.2412(6) 0.5516(3) 0.4116(2) 0.0453(15) Uani 0.6955(17) 1 d D U P A 1
H03O H 0.276095 0.593002 0.420054 0.068 Uiso 0.6955(17) 1 calc R U P A 1
H03P H 0.166039 0.559915 0.406485 0.068 Uiso 0.6955(17) 1 calc R U P A 1
H03Q H 0.269762 0.537208 0.391584 0.068 Uiso 0.6955(17) 1 calc R U P A 1
C033 C 0.5537(4) 0.5080(3) 0.45659(12) 0.0441(12) Uani 0.6955(17) 1 d D U P A 1
H033 H 0.604412 0.540886 0.464232 0.053 Uiso 0.6955(17) 1 calc R U P A 1
C034 C 0.1343(2) 0.4760(2) 0.31280(8) 0.0680(10) Uani 1 1 d . . . . .
H03A H 0.134047 0.504205 0.332503 0.102 Uiso 1 1 calc R U . . .
H03B H 0.189741 0.491227 0.300133 0.102 Uiso 1 1 calc R U . . .
H03C H 0.146757 0.428983 0.319439 0.102 Uiso 1 1 calc R U . . .
C24 C 0.3098(2) 0.20548(16) 0.49413(8) 0.0273(7) Uani 0.6955(17) 1 d D U P A 1
C036 C 0.1450(3) 0.78346(16) 0.15871(8) 0.0721(11) Uani 1 1 d . . . . .
H03D H 0.089018 0.807522 0.167989 0.108 Uiso 1 1 calc R U . . .
H03E H 0.117698 0.764144 0.137303 0.108 Uiso 1 1 calc R U . . .
H03F H 0.201780 0.814905 0.155790 0.108 Uiso 1 1 calc R U . . .
C22 C 0.1434(3) 0.72060(19) 0.33102(8) 0.0680(10) Uani 1 1 d . . . . .
H22A H 0.186382 0.758721 0.339823 0.102 Uiso 1 1 calc R U . . .
H22B H 0.132740 0.689658 0.349014 0.102 Uiso 1 1 calc R U . . .
H22C H 0.075590 0.737201 0.320718 0.102 Uiso 1 1 calc R U . . .
C038 C 0.5505(3) 0.3239(3) 0.43202(12) 0.0440(12) Uani 0.6955(17) 1 d D U P A 1
H038 H 0.487284 0.294980 0.426509 0.053 Uiso 0.6955(17) 1 calc R U P A 1
C039 C -0.0131(3) 0.4238(2) 0.40858(10) 0.0363(9) Uani 0.6955(17) 1 d D U P A 1
H03R H -0.086330 0.416850 0.399628 0.054 Uiso 0.6955(17) 1 calc R U P A 1
H03S H 0.032354 0.406803 0.392888 0.054 Uiso 0.6955(17) 1 calc R U P A 1
H03T H -0.000201 0.472057 0.412278 0.054 Uiso 0.6955(17) 1 calc R U P A 1
C03A C 0.6135(4) 0.3212(3) 0.40267(14) 0.0504(14) Uani 0.6955(17) 1 d D U P A 1
H03U H 0.676997 0.348376 0.407524 0.076 Uiso 0.6955(17) 1 calc R U P A 1
H03V H 0.571238 0.339184 0.383038 0.076 Uiso 0.6955(17) 1 calc R U P A 1
H03W H 0.632657 0.274436 0.398636 0.076 Uiso 0.6955(17) 1 calc R U P A 1
C03B C 0.2777(3) 0.6915(2) 0.16956(9) 0.0839(13) Uani 1 1 d . . . . .
H03G H 0.332850 0.724110 0.166608 0.126 Uiso 1 1 calc R U . . .
H03H H 0.254390 0.669637 0.148418 0.126 Uiso 1 1 calc R U . . .
H03I H 0.304893 0.657372 0.185711 0.126 Uiso 1 1 calc R U . . .
C03C C 0.5694(4) 0.2412(2) 0.54507(10) 0.0454(10) Uani 0.6955(17) 1 d D U P A 1
H03X H 0.635966 0.226974 0.538004 0.068 Uiso 0.6955(17) 1 calc R U P A 1
H03Y H 0.572835 0.289293 0.550643 0.068 Uiso 0.6955(17) 1 calc R U P A 1
HX H 0.512906 0.233556 0.527142 0.068 Uiso 0.6955(17) 1 calc R U P A 1
C03D C 0.2619(5) -0.0393(3) 0.52905(13) 0.0531(14) Uani 0.6955(17) 1 d D U P A
1
H03Z H 0.308016 -0.075439 0.523217 0.080 Uiso 0.6955(17) 1 calc R U P A 1
HY H 0.255768 -0.004810 0.511742 0.080 Uiso 0.6955(17) 1 calc R U P A 1
HZ H 0.192607 -0.057876 0.531193 0.080 Uiso 0.6955(17) 1 calc R U P A 1
C03E C 0.2124(5) 0.3946(4) 0.5614(2) 0.0619(19) Uani 0.6955(17) 1 d D U P A 1
H03 H 0.154137 0.424329 0.553368 0.093 Uiso 0.6955(17) 1 calc R U P A 1
H19 H 0.235588 0.370019 0.542814 0.093 Uiso 0.6955(17) 1 calc R U P A 1
H20 H 0.270365 0.421641 0.572217 0.093 Uiso 0.6955(17) 1 calc R U P A 1
C03F C 0.6150(4) 0.2932(3) 0.46267(13) 0.0685(17) Uani 0.6955(17) 1 d D U P A 1
H16 H 0.631773 0.246188 0.458162 0.103 Uiso 0.6955(17) 1 calc R U P A 1
H21 H 0.574301 0.294990 0.481422 0.103 Uiso 0.6955(17) 1 calc R U P A 1
H22 H 0.679765 0.318853 0.467919 0.103 Uiso 0.6955(17) 1 calc R U P A 1
P0 P 0.36601(18) 0.28534(12) 0.53461(6) 0.0433(7) Uani 0.3045(17) 1 d D U P A 2
P1 P 0.2766(2) 0.18603(16) 0.53927(10) 0.0349(9) Uani 0.3045(17) 1 d D U P A 2
N0 N 0.1968(16) 0.2013(16) 0.5674(4) 0.022(4) Uani 0.3045(17) 1 d D U P A 2
N1 N 0.3598(10) 0.1465(7) 0.5686(4) 0.029(3) Uani 0.3045(17) 1 d D U P A 2
C4A C 0.3024(6) 0.3006(4) 0.49700(18) 0.0362(18) Uani 0.3045(17) 1 d D U P A 2
C1 C 0.0918(16) 0.2273(10) 0.5612(7) 0.016(4) Uani 0.3045(17) 1 d D U P A 2
C0 C 0.2404(8) 0.1932(6) 0.6023(3) 0.037(2) Uani 0.3045(17) 1 d D U P A 2
H0A H 0.187070 0.175800 0.615627 0.044 Uiso 0.3045(17) 1 calc R U P A 2
H0B H 0.267752 0.236555 0.611794 0.044 Uiso 0.3045(17) 1 calc R U P A 2
C2 C 0.4345(14) 0.0949(10) 0.5604(7) 0.031(5) Uani 0.3045(17) 1 d D U P A 2
C3 C 0.3265(12) 0.1433(8) 0.6008(4) 0.040(4) Uani 0.3045(17) 1 d D U P A 2
H3A H 0.385664 0.154035 0.617802 0.048 Uiso 0.3045(17) 1 calc R U P A 2
H3B H 0.301367 0.097396 0.605059 0.048 Uiso 0.3045(17) 1 calc R U P A 2
N11A N 0.2593(5) 0.3127(4) 0.4712(2) 0.0401(18) Uani 0.3045(17) 1 d D U P A 2
C42 C 0.080(2) 0.2981(12) 0.5663(11) 0.026(5) Uani 0.3045(17) 1 d D U P A 2
C4 C 0.012(2) 0.1888(11) 0.5440(9) 0.029(5) Uani 0.3045(17) 1 d D U P A 2
C23 C 0.4061(15) 0.0298(11) 0.5526(6) 0.037(5) Uani 0.3045(17) 1 d D U P A 2
C6 C 0.5427(12) 0.1120(7) 0.5624(5) 0.033(4) Uani 0.3045(17) 1 d D U P A 2
B3A B 0.2396(9) 0.3265(7) 0.4359(3) 0.033(3) Uani 0.3045(17) 1 d D U P A 2
C7 C 0.1687(19) 0.3429(12) 0.5827(6) 0.031(6) Uani 0.3045(17) 1 d D U P A 2
H7A H 0.236370 0.318188 0.582925 0.037 Uiso 0.3045(17) 1 calc R U P A 2
C01N C -0.0183(19) 0.3285(12) 0.5564(8) 0.032(4) Uani 0.3045(17) 1 d D U P A 2
H01 H -0.030402 0.374401 0.561439 0.038 Uiso 0.3045(17) 1 calc R U P A 2
C8 C 0.0309(19) 0.1150(11) 0.5400(7) 0.029(5) Uani 0.3045(17) 1 d D U P A 2
H8A H 0.096598 0.101172 0.553917 0.034 Uiso 0.3045(17) 1 calc R U P A 2
C9 C -0.082(2) 0.2222(12) 0.5341(9) 0.033(4) Uani 0.3045(17) 1 d D U P A 2
H9A H -0.138931 0.197018 0.523254 0.040 Uiso 0.3045(17) 1 calc R U P A 2
C10 C 0.2950(12) 0.0081(8) 0.5527(3) 0.036(4) Uani 0.3045(17) 1 d D U P A 2
H10A H 0.255519 0.047816 0.559806 0.043 Uiso 0.3045(17) 1 calc R U P A 2
C11 C 0.4793(15) -0.0213(10) 0.5487(9) 0.043(4) Uani 0.3045(17) 1 d D U P A 2
H11A H 0.458702 -0.067254 0.546601 0.051 Uiso 0.3045(17) 1 calc R U P A 2
C12 C 0.6122(13) 0.0620(7) 0.5552(5) 0.038(4) Uani 0.3045(17) 1 d D U P A 2
H12A H 0.683740 0.073606 0.555367 0.045 Uiso 0.3045(17) 1 calc R U P A 2
C13 C 0.5745(11) 0.1834(7) 0.5719(4) 0.053(5) Uani 0.3045(17) 1 d D U P A 2
H13A H 0.511174 0.210159 0.575541 0.064 Uiso 0.3045(17) 1 calc R U P A 2
N2 N 0.1530(18) 0.3047(15) 0.4125(4) 0.016(3) Uani 0.3045(17) 1 d D U P A 2
N00D N 0.3062(9) 0.3661(8) 0.4183(4) 0.021(3) Uani 0.3045(17) 1 d D U P A 2
C14 C 0.154(2) 0.3631(15) 0.6185(7) 0.042(5) Uani 0.3045(17) 1 d D U P A 2
H14A H 0.089555 0.389390 0.618398 0.063 Uiso 0.3045(17) 1 calc R U P A 2
H14B H 0.213617 0.390303 0.627993 0.063 Uiso 0.3045(17) 1 calc R U P A 2
H14C H 0.149322 0.322380 0.631852 0.063 Uiso 0.3045(17) 1 calc R U P A 2
C15 C 0.1771(13) 0.4116(9) 0.5648(5) 0.065(5) Uani 0.3045(17) 1 d D U P A 2
H15A H 0.186294 0.403593 0.541677 0.098 Uiso 0.3045(17) 1 calc R U P A 2
H15B H 0.237242 0.436765 0.575589 0.098 Uiso 0.3045(17) 1 calc R U P A 2
H15C H 0.113183 0.437700 0.565990 0.098 Uiso 0.3045(17) 1 calc R U P A 2
C16 C -0.096(2) 0.2901(12) 0.5393(7) 0.038(4) Uani 0.3045(17) 1 d D U P A 2
H16A H -0.160450 0.310752 0.531002 0.045 Uiso 0.3045(17) 1 calc R U P A 2
C17 C 0.042(2) 0.1042(15) 0.5030(5) 0.034(4) Uani 0.3045(17) 1 d D U P A 2
H17A H -0.026569 0.110171 0.489915 0.051 Uiso 0.3045(17) 1 calc R U P A 2
H17B H 0.067358 0.058499 0.499726 0.051 Uiso 0.3045(17) 1 calc R U P A 2
H17C H 0.091192 0.137073 0.495948 0.051 Uiso 0.3045(17) 1 calc R U P A 2
C18 C -0.062(2) 0.0740(15) 0.5491(8) 0.090(11) Uani 0.3045(17) 1 d D U P A 2
H18A H -0.074072 0.084983 0.571655 0.135 Uiso 0.3045(17) 1 calc R U P A 2
H18B H -0.046042 0.025819 0.547595 0.135 Uiso 0.3045(17) 1 calc R U P A 2
H18C H -0.123987 0.084832 0.533805 0.135 Uiso 0.3045(17) 1 calc R U P A 2
C19 C 0.2464(14) -0.0110(9) 0.5190(4) 0.075(5) Uani 0.3045(17) 1 d D U P A 2
H19A H 0.254917 0.026037 0.503621 0.113 Uiso 0.3045(17) 1 calc R U P A 2
H19B H 0.171878 -0.019966 0.519360 0.113 Uiso 0.3045(17) 1 calc R U P A 2
H19C H 0.280581 -0.051519 0.511728 0.113 Uiso 0.3045(17) 1 calc R U P A 2
C1A C 0.2910(15) -0.0459(10) 0.5785(4) 0.079(6) Uani 0.3045(17) 1 d D U P A 2
H1AA H 0.333609 -0.084422 0.573226 0.119 Uiso 0.3045(17) 1 calc R U P A 2
H1AB H 0.218524 -0.060555 0.578789 0.119 Uiso 0.3045(17) 1 calc R U P A 2
H1AC H 0.318199 -0.027959 0.600193 0.119 Uiso 0.3045(17) 1 calc R U P A 2
C1B C 0.5827(15) -0.0024(7) 0.5479(6) 0.039(4) Uani 0.3045(17) 1 d D U P A 2
H1B H 0.632512 -0.034376 0.542385 0.047 Uiso 0.3045(17) 1 calc R U P A 2
C1C C 0.6540(18) 0.1862(10) 0.6028(5) 0.076(7) Uani 0.3045(17) 1 d D U P A 2
H1CA H 0.624160 0.165124 0.621258 0.114 Uiso 0.3045(17) 1 calc R U P A 2
H1CB H 0.671405 0.233275 0.608254 0.114 Uiso 0.3045(17) 1 calc R U P A 2
H1CC H 0.717429 0.161943 0.598797 0.114 Uiso 0.3045(17) 1 calc R U P A 2
C03G C 0.6284(12) 0.2164(8) 0.5437(4) 0.086(4) Uani 0.3045(17) 1 d D U P A 2
H17 H 0.693116 0.192108 0.541165 0.129 Uiso 0.3045(17) 1 calc R U P A 2
H23 H 0.644635 0.263597 0.549198 0.129 Uiso 0.3045(17) 1 calc R U P A 2
H24 H 0.581349 0.214203 0.522970 0.129 Uiso 0.3045(17) 1 calc R U P A 2
C1D C 0.0629(18) 0.2640(10) 0.4194(9) 0.019(4) Uani 0.3045(17) 1 d D U P A 2
C1E C 0.1685(6) 0.3340(4) 0.38290(19) 0.0236(16) Uani 0.3045(17) 1 d D U P A 2
H1E H 0.121409 0.330515 0.363202 0.028 Uiso 0.3045(17) 1 calc R U P A 2
C1F C 0.3993(14) 0.4008(10) 0.4313(8) 0.025(4) Uani 0.3045(17) 1 d D U P A 2
C1G C 0.2594(10) 0.3685(9) 0.3856(4) 0.024(3) Uani 0.3045(17) 1 d D U P A 2
H1G H 0.287211 0.390742 0.367976 0.029 Uiso 0.3045(17) 1 calc R U P A 2
C1H C -0.0170(18) 0.3046(10) 0.4308(7) 0.013(3) Uani 0.3045(17) 1 d D U P A 2
C1I C 0.048(2) 0.1993(12) 0.4088(8) 0.018(4) Uani 0.3045(17) 1 d D U P A 2
C1J C 0.3846(15) 0.4702(10) 0.4381(7) 0.024(4) Uani 0.3045(17) 1 d D U P A 2
C1K C 0.4986(10) 0.3698(5) 0.4341(4) 0.029(3) Uani 0.3045(17) 1 d D U P A 2
C1L C 0.4721(10) 0.5059(6) 0.4532(5) 0.028(3) Uani 0.3045(17) 1 d D U P A 2
H1L H 0.464127 0.550319 0.461206 0.034 Uiso 0.3045(17) 1 calc R U P A 2
C1M C -0.0106(17) 0.3792(11) 0.4393(6) 0.027(5) Uani 0.3045(17) 1 d D U P A 2
H1M H 0.064101 0.391307 0.438193 0.033 Uiso 0.3045(17) 1 calc R U P A 2
C1N C -0.1097(18) 0.2703(11) 0.4346(6) 0.020(3) Uani 0.3045(17) 1 d D U P A 2
H1N H -0.165098 0.294002 0.442809 0.024 Uiso 0.3045(17) 1 calc R U P A 2
C1O C 0.133(3) 0.1585(18) 0.3964(7) 0.0289(10) Uani 0.3045(17) 1 d D U P A 2
H1O H 0.195059 0.189139 0.398207 0.035 Uiso 0.3045(17) 1 calc R U P A 2
C1P C -0.046(2) 0.1690(13) 0.4132(7) 0.022(3) Uani 0.3045(17) 1 d D U P A 2
H1P H -0.057488 0.123305 0.406860 0.026 Uiso 0.3045(17) 1 calc R U P A 2
C1Q C 0.2780(15) 0.5045(10) 0.4342(6) 0.037(6) Uani 0.3045(17) 1 d D U P A 2
H1Q H 0.227173 0.471371 0.422951 0.044 Uiso 0.3045(17) 1 calc R U P A 2
C1R C 0.5833(10) 0.4105(5) 0.4470(3) 0.032(2) Uani 0.3045(17) 1 d D U P A 2
H1R H 0.651749 0.392017 0.449366 0.039 Uiso 0.3045(17) 1 calc R U P A 2
C1S C 0.5144(8) 0.2983(5) 0.4244(2) 0.031(2) Uani 0.3045(17) 1 d D U P A 2
H1S H 0.444595 0.280138 0.415206 0.037 Uiso 0.3045(17) 1 calc R U P A 2
C1T C 0.5701(9) 0.4759(6) 0.4561(3) 0.032(3) Uani 0.3045(17) 1 d D U P A 2
H1T H 0.629522 0.501442 0.464712 0.039 Uiso 0.3045(17) 1 calc R U P A 2
C1U C 0.239(3) 0.5215(18) 0.4680(7) 0.056(9) Uani 0.3045(17) 1 d D U P A 2
H1UA H 0.232198 0.479857 0.480386 0.084 Uiso 0.3045(17) 1 calc R U P A 2
H1UB H 0.171066 0.544077 0.464081 0.084 Uiso 0.3045(17) 1 calc R U P A 2
H1UC H 0.289531 0.551409 0.480644 0.084 Uiso 0.3045(17) 1 calc R U P A 2
C1V C -0.0723(13) 0.4235(7) 0.4129(3) 0.075(4) Uani 0.3045(17) 1 d D U P A 2
H1VA H -0.055773 0.409976 0.391009 0.113 Uiso 0.3045(17) 1 calc R U P A 2
H1VB H -0.053142 0.470806 0.416825 0.113 Uiso 0.3045(17) 1 calc R U P A 2
H1VC H -0.147333 0.417798 0.413897 0.113 Uiso 0.3045(17) 1 calc R U P A 2
C02V C -0.0296(16) 0.3990(10) 0.4737(4) 0.077(6) Uani 0.3045(17) 1 d D U P A 2
H18 H -0.102475 0.389573 0.476657 0.116 Uiso 0.3045(17) 1 calc R U P A 2
H25 H -0.015511 0.447171 0.476961 0.116 Uiso 0.3045(17) 1 calc R U P A 2
H26 H 0.016801 0.373007 0.489795 0.116 Uiso 0.3045(17) 1 calc R U P A 2
C1W C -0.122(2) 0.2039(11) 0.4268(7) 0.023(4) Uani 0.3045(17) 1 d D U P A 2
H1W H -0.184638 0.181438 0.430754 0.027 Uiso 0.3045(17) 1 calc R U P A 2
C1X C 0.109(3) 0.1443(18) 0.3605(6) 0.029(5) Uani 0.3045(17) 1 d D U P A 2
H1XA H 0.040672 0.121724 0.356362 0.043 Uiso 0.3045(17) 1 calc R U P A 2
H1XB H 0.162788 0.115137 0.353299 0.043 Uiso 0.3045(17) 1 calc R U P A 2
H1XC H 0.106151 0.186770 0.348142 0.043 Uiso 0.3045(17) 1 calc R U P A 2
C1Y C 0.164(2) 0.1013(12) 0.4203(6) 0.057(7) Uani 0.3045(17) 1 d D U P A 2
H1YA H 0.190835 0.119910 0.441898 0.086 Uiso 0.3045(17) 1 calc R U P A 2
H1YB H 0.218571 0.074040 0.411929 0.086 Uiso 0.3045(17) 1 calc R U P A 2
H1YC H 0.103013 0.073027 0.422429 0.086 Uiso 0.3045(17) 1 calc R U P A 2
C1Z C 0.2714(15) 0.5673(9) 0.4127(6) 0.062(5) Uani 0.3045(17) 1 d D U P A 2
H1ZA H 0.321927 0.600750 0.422455 0.092 Uiso 0.3045(17) 1 calc R U P A 2
H1ZB H 0.200768 0.586118 0.411249 0.092 Uiso 0.3045(17) 1 calc R U P A 2
H1ZC H 0.287372 0.555435 0.390572 0.092 Uiso 0.3045(17) 1 calc R U P A 2
C20 C 0.5866(10) 0.2926(6) 0.3971(3) 0.045(3) Uani 0.3045(17) 1 d D U P A 2
H20A H 0.556853 0.318548 0.377736 0.068 Uiso 0.3045(17) 1 calc R U P A 2
H20B H 0.592998 0.245226 0.390869 0.068 Uiso 0.3045(17) 1 calc R U P A 2
H20C H 0.655815 0.310522 0.405172 0.068 Uiso 0.3045(17) 1 calc R U P A 2
C21 C 0.5538(11) 0.2551(6) 0.4541(3) 0.066(3) Uani 0.3045(17) 1 d D U P A 2
H21A H 0.618201 0.274718 0.465355 0.098 Uiso 0.3045(17) 1 calc R U P A 2
H21B H 0.567902 0.209420 0.446677 0.098 Uiso 0.3045(17) 1 calc R U P A 2
H21C H 0.500674 0.253415 0.469281 0.098 Uiso 0.3045(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 P002 2.2990(7) . ?
P001 N005 1.6865(18) . ?
P001 N009 1.6976(17) . ?
P002 C5 1.668(2) . ?
P003 P004 2.2949(13) . ?
P003 N008 1.667(8) . ?
P003 N00B 1.702(6) . ?
P004 C24 1.673(3) . ?
N005 C00H 1.439(3) . ?
N005 C00T 1.463(3) . ?
N006 C00L 1.440(3) . ?
N006 C00M 1.399(3) . ?
N006 B1 1.412(3) . ?
N007 C00J 1.399(3) . ?
N007 C00K 1.437(3) . ?
N007 B1 1.421(3) . ?
N008 C00F 1.437(11) . ?
N008 C030 1.478(9) . ?
N009 C00O 1.437(3) . ?
N009 C010 1.463(3) . ?
N00A B3 1.448(9) . ?
N00A C00N 1.468(11) . ?
N00A C024 1.379(9) . ?
N00B C00V 1.455(10) . ?
N00B C01B 1.463(7) . ?
N00C B3 1.413(8) . ?
N00C C00Y 1.432(9) . ?
N00C C01L 1.399(5) . ?
N10 C5 1.184(3) . ?
N10 B1 1.430(3) . ?
B3 N11 1.462(5) . ?
C00F C41 1.423(10) . ?
C00F C00P 1.412(10) . ?
C00G C00H 1.401(3) . ?
C00G C00Q 1.517(3) . ?
C00G C00S 1.401(3) . ?
C00H C00U 1.409(3) . ?
C41 C00R 1.538(11) . ?
C41 C01M 1.404(11) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.338(3) . ?
C00K C012 1.404(3) . ?
C00K C01E 1.392(3) . ?
C00L C00W 1.400(3) . ?
C00L C01H 1.399(3) . ?
C00M H00M 0.9500 . ?
C00N C00Z 1.415(10) . ?
C00N C40 1.368(11) . ?
C00O C015 1.406(3) . ?
C00O C017 1.406(3) . ?
C00P C011 1.502(11) . ?
C00P C01A 1.397(10) . ?
C00Q H00Q 1.0000 . ?
C00Q C01U 1.526(3) . ?
C00Q C022 1.539(3) . ?
C00R H00R 1.0000 . ?
C00R C020 1.537(14) . ?
C00R C02F 1.546(13) . ?
C00S H00S 0.9500 . ?
C00S C01I 1.376(3) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00T C010 1.517(3) . ?
C00U C014 1.517(3) . ?
C00U C01O 1.389(3) . ?
C00V C018 1.394(10) . ?
C00V C02N 1.421(9) . ?
C00W C016 1.521(3) . ?
C00W C01P 1.392(3) . ?
C00Y C01D 1.414(9) . ?
C00Y C01R 1.408(9) . ?
C00Z C01K 1.517(12) . ?
C00Z C01S 1.393(10) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H011 1.0000 . ?
C011 C02Y 1.535(9) . ?
C011 C039 1.524(10) . ?
C012 C01W 1.391(3) . ?
C012 C01Z 1.517(4) . ?
C40 C023 1.509(13) . ?
C40 C029 1.378(12) . ?
C014 H014 1.0000 . ?
C014 C02G 1.516(4) . ?
C014 C02H 1.538(4) . ?
C015 C01F 1.519(3) . ?
C015 C02E 1.393(4) . ?
C016 H016 1.0000 . ?
C016 C036 1.508(4) . ?
C016 C03B 1.521(4) . ?
C017 C01G 1.394(3) . ?
C017 C01J 1.513(3) . ?
C018 C019 1.506(11) . ?
C018 C02Q 1.402(10) . ?
C019 H019 1.0000 . ?
C019 C028 1.513(10) . ?
C019 C032 1.523(9) . ?
C01A H01H 0.9500 . ?
C01A C01C 1.378(8) . ?
C01B H01K 0.9900 . ?
C01B H01L 0.9900 . ?
C01B C030 1.516(7) . ?
C01C H01M 0.9500 . ?
C01C C01M 1.381(9) . ?
C01D C01V 1.524(9) . ?
C01D C026 1.405(10) . ?
C01E C01Q 1.394(3) . ?
C01E C01T 1.520(3) . ?
C01F H01F 1.0000 . ?
C01F C02B 1.530(4) . ?
C01F C02P 1.530(3) . ?
C01G H01G 0.9500 . ?
C01G C02D 1.381(4) . ?
C01H C01X 1.520(4) . ?
C01H C02A 1.394(4) . ?
C01I H01I 0.9500 . ?
C01I C01O 1.383(3) . ?
C01J H01J 1.0000 . ?
C01J C021 1.528(3) . ?
C01J C02I 1.536(3) . ?
C01K H01N 1.0000 . ?
C01K C02K 1.531(11) . ?
C01K C02U 1.510(13) . ?
C01L H01R 0.9500 . ?
C01L C024 1.339(7) . ?
C01M H01S 0.9500 . ?
N11 C24 1.149(5) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C02J 1.384(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Y 1.384(4) . ?
C01R C027 1.403(6) . ?
C01R C02M 1.515(8) . ?
C01S H01U 0.9500 . ?
C01S C02O 1.370(9) . ?
C01T H01T 1.0000 . ?
C01T C02L 1.526(4) . ?
C01T C02T 1.520(4) . ?
C01U H01C 0.9800 . ?
C01U H01D 0.9800 . ?
C01U H01E 0.9800 . ?
C01V H01V 1.0000 . ?
C01V C02W 1.519(7) . ?
C01V C03D 1.551(8) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.375(4) . ?
C01X H01X 1.0000 . ?
C01X C02S 1.533(4) . ?
C01X C22 1.519(4) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 1.0000 . ?
C01Z C02R 1.528(4) . ?
C01Z C034 1.519(4) . ?
C020 H3 0.9800 . ?
C020 H 0.9800 . ?
C020 HA 0.9800 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 H023 1.0000 . ?
C023 C02X 1.507(15) . ?
C023 C03E 1.534(13) . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02C 1.385(8) . ?
C027 H027 0.9500 . ?
C027 C02C 1.368(7) . ?
C028 H4 0.9800 . ?
C028 HB 0.9800 . ?
C028 HC 0.9800 . ?
C029 H029 0.9500 . ?
C029 C02O 1.389(10) . ?
C02A H02G 0.9500 . ?
C02A C02J 1.374(4) . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?
C02B H02J 0.9800 . ?
C02C H5 0.9500 . ?
C02D H02K 0.9500 . ?
C02D C02E 1.383(4) . ?
C02E H02L 0.9500 . ?
C02F H6 0.9800 . ?
C02F HD 0.9800 . ?
C02F HE 0.9800 . ?
C02G H02M 0.9800 . ?
C02G H02N 0.9800 . ?
C02G H02O 0.9800 . ?
C02H H02P 0.9800 . ?
C02H H02Q 0.9800 . ?
C02H H02R 0.9800 . ?
C02I H02S 0.9800 . ?
C02I H02T 0.9800 . ?
C02I H02U 0.9800 . ?
C02J H02V 0.9500 . ?
C02K H7 0.9800 . ?
C02K HF 0.9800 . ?
C02K HG 0.9800 . ?
C02L H02W 0.9800 . ?
C02L H02X 0.9800 . ?
C02L H02Y 0.9800 . ?
C02M H8 1.0000 . ?
C02M C031 1.535(7) . ?
C02M C03C 1.522(7) . ?
C02N C02Z 1.401(7) . ?
C02N C038 1.512(7) . ?
C02O H9 0.9500 . ?
C02P H02Z 0.9800 . ?
C02P HH 0.9800 . ?
C02P HI 0.9800 . ?
C02Q H10 0.9500 . ?
C02Q C033 1.403(7) . ?
C02R H02 0.9800 . ?
C02R HJ 0.9800 . ?
C02R HK 0.9800 . ?
C02S H1 0.9800 . ?
C02S HL 0.9800 . ?
C02S HM 0.9800 . ?
C02T H2 0.9800 . ?
C02T HN 0.9800 . ?
C02T HO 0.9800 . ?
C02U H11 0.9800 . ?
C02U HP 0.9800 . ?
C02U HQ 0.9800 . ?
C02W H12 0.9800 . ?
C02W HR 0.9800 . ?
C02W HS 0.9800 . ?
C02X H13 0.9800 . ?
C02X HT 0.9800 . ?
C02X HU 0.9800 . ?
C02Y H14 0.9800 . ?
C02Y HV 0.9800 . ?
C02Y HW 0.9800 . ?
C02Z H15 0.9500 . ?
C02Z C033 1.362(7) . ?
C030 H03J 0.9900 . ?
C030 H03K 0.9900 . ?
C031 H03L 0.9800 . ?
C031 H03M 0.9800 . ?
C031 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C032 H03P 0.9800 . ?
C032 H03Q 0.9800 . ?
C033 H033 0.9500 . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C038 H038 1.0000 . ?
C038 C03A 1.528(7) . ?
C038 C03F 1.541(6) . ?
C039 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C039 H03T 0.9800 . ?
C03A H03U 0.9800 . ?
C03A H03V 0.9800 . ?
C03A H03W 0.9800 . ?
C03B H03G 0.9800 . ?
C03B H03H 0.9800 . ?
C03B H03I 0.9800 . ?
C03C H03X 0.9800 . ?
C03C H03Y 0.9800 . ?
C03C HX 0.9800 . ?
C03D H03Z 0.9800 . ?
C03D HY 0.9800 . ?
C03D HZ 0.9800 . ?
C03E H03 0.9800 . ?
C03E H19 0.9800 . ?
C03E H20 0.9800 . ?
C03F H16 0.9800 . ?
C03F H21 0.9800 . ?
C03F H22 0.9800 . ?
P0 P1 2.303(4) . ?
P0 C4A 1.678(8) . ?
P1 N0 1.661(17) . ?
P1 N1 1.701(13) . ?
N0 C1 1.44(2) . ?
N0 C0 1.476(17) . ?
N1 C2 1.472(18) . ?
N1 C3 1.432(13) . ?
C4A N11A 1.156(9) . ?
C1 C42 1.433(19) . ?
C1 C4 1.40(2) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C3 1.495(14) . ?
C2 C23 1.371(19) . ?
C2 C6 1.429(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N11A B3A 1.456(11) . ?
C42 C7 1.54(2) . ?
C42 C01N 1.42(2) . ?
C4 C8 1.50(2) . ?
C4 C9 1.39(2) . ?
C23 C10 1.496(19) . ?
C23 C11 1.41(2) . ?
C6 C12 1.393(14) . ?
C6 C13 1.512(15) . ?
B3A N2 1.447(16) . ?
B3A N00D 1.422(15) . ?
C7 H7A 1.0000 . ?
C7 C14 1.55(2) . ?
C7 C15 1.56(2) . ?
C01N H01 0.9500 . ?
C01N C16 1.381(19) . ?
C8 H8A 1.0000 . ?
C8 C17 1.55(2) . ?
C8 C18 1.53(2) . ?
C9 H9A 0.9500 . ?
C9 C16 1.380(18) . ?
C10 H10A 1.0000 . ?
C10 C19 1.492(16) . ?
C10 C1A 1.508(15) . ?
C11 H11A 0.9500 . ?
C11 C1B 1.390(15) . ?
C12 H12A 0.9500 . ?
C12 C1B 1.356(13) . ?
C13 H13A 1.0000 . ?
C13 C1C 1.529(18) . ?
C13 C03G 1.559(15) . ?
N2 C1D 1.47(2) . ?
N2 C1E 1.376(17) . ?
N00D C1F 1.429(17) . ?
N00D C1G 1.400(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1B 0.9500 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C03G H17 0.9800 . ?
C03G H23 0.9800 . ?
C03G H24 0.9800 . ?
C1D C1H 1.429(19) . ?
C1D C1I 1.361(19) . ?
C1E H1E 0.9500 . ?
C1E C1G 1.349(14) . ?
C1F C1J 1.423(18) . ?
C1F C1K 1.413(18) . ?
C1G H1G 0.9500 . ?
C1H C1M 1.52(2) . ?
C1H C1N 1.40(2) . ?
C1I C1O 1.50(2) . ?
C1I C1P 1.38(2) . ?
C1J C1L 1.408(19) . ?
C1J C1Q 1.525(19) . ?
C1K C1R 1.409(11) . ?
C1K C1S 1.493(12) . ?
C1L H1L 0.9500 . ?
C1L C1T 1.390(13) . ?
C1M H1M 1.0000 . ?
C1M C1V 1.54(2) . ?
C1M C02V 1.50(2) . ?
C1N H1N 0.9500 . ?
C1N C1W 1.360(16) . ?
C1O H1O 1.0000 . ?
C1O C1X 1.49(3) . ?
C1O C1Y 1.52(2) . ?
C1P H1P 0.9500 . ?
C1P C1W 1.377(18) . ?
C1Q H1Q 1.0000 . ?
C1Q C1U 1.560(19) . ?
C1Q C1Z 1.520(18) . ?
C1R H1R 0.9500 . ?
C1R C1T 1.365(12) . ?
C1S H1S 1.0000 . ?
C1S C20 1.544(14) . ?
C1S C21 1.518(12) . ?
C1T H1T 0.9500 . ?
C1U H1UA 0.9800 . ?
C1U H1UB 0.9800 . ?
C1U H1UC 0.9800 . ?
C1V H1VA 0.9800 . ?
C1V H1VB 0.9800 . ?
C1V H1VC 0.9800 . ?
C02V H18 0.9800 . ?
C02V H25 0.9800 . ?
C02V H26 0.9800 . ?
C1W H1W 0.9500 . ?
C1X H1XA 0.9800 . ?
C1X H1XB 0.9800 . ?
C1X H1XC 0.9800 . ?
C1Y H1YA 0.9800 . ?
C1Y H1YB 0.9800 . ?
C1Y H1YC 0.9800 . ?
C1Z H1ZA 0.9800 . ?
C1Z H1ZB 0.9800 . ?
C1Z H1ZC 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
N005 P001 P002 104.37(6) . . ?
N005 P001 N009 90.18(9) . . ?
N009 P001 P002 99.36(7) . . ?
C5 P002 P001 88.71(7) . . ?
N008 P003 P004 105.2(5) . . ?
N008 P003 N00B 90.3(3) . . ?
N00B P003 P004 100.3(2) . . ?
C24 P004 P003 92.83(11) . . ?
C00H N005 P001 124.43(13) . . ?
C00H N005 C00T 122.23(17) . . ?
C00T N005 P001 112.21(14) . . ?
C00M N006 C00L 121.81(18) . . ?
C00M N006 B1 107.39(17) . . ?
B1 N006 C00L 130.79(18) . . ?
C00J N007 C00K 122.94(17) . . ?
C00J N007 B1 107.07(17) . . ?
B1 N007 C00K 129.86(17) . . ?
C00F N008 P003 123.1(8) . . ?
C00F N008 C030 120.9(9) . . ?
C030 N008 P003 114.4(5) . . ?
C00O N009 P001 122.26(15) . . ?
C00O N009 C010 121.43(16) . . ?
C010 N009 P001 115.04(14) . . ?
B3 N00A C00N 129.0(9) . . ?
C024 N00A B3 105.7(6) . . ?
C024 N00A C00N 124.8(9) . . ?
C00V N00B P003 122.8(7) . . ?
C00V N00B C01B 117.0(8) . . ?
C01B N00B P003 115.3(4) . . ?
B3 N00C C00Y 129.9(6) . . ?
C01L N00C B3 107.0(5) . . ?
C01L N00C C00Y 122.8(6) . . ?
C5 N10 B1 162.8(2) . . ?
N00A B3 N11 126.9(6) . . ?
N00C B3 N00A 106.9(5) . . ?
N00C B3 N11 126.1(5) . . ?
C41 C00F N008 119.8(10) . . ?
C00P C00F N008 119.1(9) . . ?
C00P C00F C41 120.7(8) . . ?
C00H C00G C00Q 122.84(19) . . ?
C00S C00G C00H 118.5(2) . . ?
C00S C00G C00Q 118.65(19) . . ?
C00G C00H N005 121.27(19) . . ?
C00G C00H C00U 120.91(19) . . ?
C00U C00H N005 117.80(18) . . ?
C00F C41 C00R 122.5(10) . . ?
C01M C41 C00F 118.0(8) . . ?
C01M C41 C00R 119.4(10) . . ?
N007 C00J H00J 125.2 . . ?
C00M C00J N007 109.51(18) . . ?
C00M C00J H00J 125.2 . . ?
C012 C00K N007 118.8(2) . . ?
C01E C00K N007 118.84(19) . . ?
C01E C00K C012 122.3(2) . . ?
C00W C00L N006 118.6(2) . . ?
C01H C00L N006 118.6(2) . . ?
C01H C00L C00W 122.8(2) . . ?
N006 C00M H00M 125.3 . . ?
C00J C00M N006 109.43(19) . . ?
C00J C00M H00M 125.3 . . ?
C00Z C00N N00A 115.6(9) . . ?
C40 C00N N00A 121.5(9) . . ?
C40 C00N C00Z 122.4(8) . . ?
C015 C00O N009 119.6(2) . . ?
C017 C00O N009 119.3(2) . . ?
C017 C00O C015 121.0(2) . . ?
C00F C00P C011 119.5(8) . . ?
C01A C00P C00F 118.2(8) . . ?
C01A C00P C011 122.1(8) . . ?
C00G C00Q H00Q 107.8 . . ?
C00G C00Q C01U 111.67(19) . . ?
C00G C00Q C022 110.0(2) . . ?
C01U C00Q H00Q 107.8 . . ?
C01U C00Q C022 111.6(2) . . ?
C022 C00Q H00Q 107.8 . . ?
C41 C00R H00R 108.5 . . ?
C41 C00R C02F 113.5(10) . . ?
C020 C00R C41 110.9(11) . . ?
C020 C00R H00R 108.5 . . ?
C020 C00R C02F 106.8(12) . . ?
C02F C00R H00R 108.5 . . ?
C00G C00S H00S 119.6 . . ?
C01I C00S C00G 120.8(2) . . ?
C01I C00S H00S 119.6 . . ?
N005 C00T H00A 110.9 . . ?
N005 C00T H00B 110.9 . . ?
N005 C00T C010 104.51(17) . . ?
H00A C00T H00B 108.9 . . ?
C010 C00T H00A 110.9 . . ?
C010 C00T H00B 110.9 . . ?
C00H C00U C014 120.7(2) . . ?
C01O C00U C00H 118.4(2) . . ?
C01O C00U C014 120.9(2) . . ?
C018 C00V N00B 121.7(7) . . ?
C018 C00V C02N 121.4(7) . . ?
C02N C00V N00B 116.9(7) . . ?
C00L C00W C016 121.5(2) . . ?
C01P C00W C00L 117.3(2) . . ?
C01P C00W C016 121.2(2) . . ?
N10 C5 P002 178.7(2) . . ?
C01D C00Y N00C 117.5(7) . . ?
C01R C00Y N00C 119.8(6) . . ?
C01R C00Y C01D 122.7(7) . . ?
C00N C00Z C01K 124.6(9) . . ?
C01S C00Z C00N 117.5(8) . . ?
C01S C00Z C01K 117.8(9) . . ?
N009 C010 C00T 105.74(16) . . ?
N009 C010 H01A 110.6 . . ?
N009 C010 H01B 110.6 . . ?
C00T C010 H01A 110.6 . . ?
C00T C010 H01B 110.6 . . ?
H01A C010 H01B 108.7 . . ?
C00P C011 H011 108.6 . . ?
C00P C011 C02Y 110.9(8) . . ?
C00P C011 C039 109.6(8) . . ?
C02Y C011 H011 108.6 . . ?
C039 C011 H011 108.6 . . ?
C039 C011 C02Y 110.4(6) . . ?
C00K C012 C01Z 121.5(2) . . ?
C01W C012 C00K 117.6(2) . . ?
C01W C012 C01Z 120.9(2) . . ?
C00N C40 C023 122.9(10) . . ?
C00N C40 C029 117.4(9) . . ?
C029 C40 C023 119.7(10) . . ?
C00U C014 H014 107.3 . . ?
C00U C014 C02H 110.4(2) . . ?
C02G C014 C00U 114.2(2) . . ?
C02G C014 H014 107.3 . . ?
C02G C014 C02H 109.9(2) . . ?
C02H C014 H014 107.3 . . ?
C00O C015 C01F 122.6(2) . . ?
C02E C015 C00O 118.3(2) . . ?
C02E C015 C01F 119.1(2) . . ?
C00W C016 H016 106.8 . . ?
C036 C016 C00W 113.9(2) . . ?
C036 C016 H016 106.8 . . ?
C036 C016 C03B 111.5(3) . . ?
C03B C016 C00W 110.7(2) . . ?
C03B C016 H016 106.8 . . ?
C00O C017 C01J 122.5(2) . . ?
C01G C017 C00O 118.3(2) . . ?
C01G C017 C01J 119.2(2) . . ?
C00V C018 C019 122.3(8) . . ?
C00V C018 C02Q 119.0(8) . . ?
C02Q C018 C019 118.4(8) . . ?
C018 C019 H019 107.5 . . ?
C018 C019 C028 111.3(8) . . ?
C018 C019 C032 110.6(8) . . ?
C028 C019 H019 107.5 . . ?
C028 C019 C032 112.2(7) . . ?
C032 C019 H019 107.5 . . ?
C00P C01A H01H 119.2 . . ?
C01C C01A C00P 121.6(8) . . ?
C01C C01A H01H 119.2 . . ?
N00B C01B H01K 110.5 . . ?
N00B C01B H01L 110.5 . . ?
N00B C01B C030 106.0(5) . . ?
H01K C01B H01L 108.7 . . ?
C030 C01B H01K 110.5 . . ?
C030 C01B H01L 110.5 . . ?
C01A C01C H01M 119.9 . . ?
C01A C01C C01M 120.2(9) . . ?
C01M C01C H01M 119.9 . . ?
C00Y C01D C01V 122.9(7) . . ?
C026 C01D C00Y 116.4(7) . . ?
C026 C01D C01V 120.7(7) . . ?
C00K C01E C01Q 117.8(2) . . ?
C00K C01E C01T 121.2(2) . . ?
C01Q C01E C01T 120.8(2) . . ?
C015 C01F H01F 107.6 . . ?
C015 C01F C02B 111.5(2) . . ?
C015 C01F C02P 111.7(2) . . ?
C02B C01F H01F 107.6 . . ?
C02P C01F H01F 107.6 . . ?
C02P C01F C02B 110.7(2) . . ?
C017 C01G H01G 119.4 . . ?
C02D C01G C017 121.2(2) . . ?
C02D C01G H01G 119.4 . . ?
C00L C01H C01X 122.6(2) . . ?
C02A C01H C00L 117.1(2) . . ?
C02A C01H C01X 120.3(2) . . ?
C00S C01I H01I 119.9 . . ?
C00S C01I C01O 120.2(2) . . ?
C01O C01I H01I 119.9 . . ?
C017 C01J H01J 108.0 . . ?
C017 C01J C021 111.8(2) . . ?
C017 C01J C02I 110.2(2) . . ?
C021 C01J H01J 108.0 . . ?
C021 C01J C02I 110.6(2) . . ?
C02I C01J H01J 108.0 . . ?
C00Z C01K H01N 106.8 . . ?
C00Z C01K C02K 114.0(9) . . ?
C02K C01K H01N 106.8 . . ?
C02U C01K C00Z 111.9(11) . . ?
C02U C01K H01N 106.8 . . ?
C02U C01K C02K 110.2(10) . . ?
N00C C01L H01R 125.4 . . ?
C024 C01L N00C 109.1(5) . . ?
C024 C01L H01R 125.4 . . ?
C41 C01M H01S 119.5 . . ?
C01C C01M C41 121.1(9) . . ?
C01C C01M H01S 119.5 . . ?
C24 N11 B3 167.9(4) . . ?
C00U C01O H01O 119.4 . . ?
C01I C01O C00U 121.1(2) . . ?
C01I C01O H01O 119.4 . . ?
C00W C01P H01P 119.4 . . ?
C02J C01P C00W 121.1(2) . . ?
C02J C01P H01P 119.4 . . ?
C01E C01Q H01Q 119.6 . . ?
C01Y C01Q C01E 120.8(3) . . ?
C01Y C01Q H01Q 119.6 . . ?
C00Y C01R C02M 123.2(5) . . ?
C027 C01R C00Y 117.1(6) . . ?
C027 C01R C02M 119.7(5) . . ?
C00Z C01S H01U 119.6 . . ?
C02O C01S C00Z 120.9(9) . . ?
C02O C01S H01U 119.6 . . ?
C01E C01T H01T 107.6 . . ?
C01E C01T C02L 110.1(2) . . ?
C01E C01T C02T 113.3(2) . . ?
C02L C01T H01T 107.6 . . ?
C02T C01T H01T 107.6 . . ?
C02T C01T C02L 110.4(2) . . ?
C00Q C01U H01C 109.5 . . ?
C00Q C01U H01D 109.5 . . ?
C00Q C01U H01E 109.5 . . ?
H01C C01U H01D 109.5 . . ?
H01C C01U H01E 109.5 . . ?
H01D C01U H01E 109.5 . . ?
C01D C01V H01V 107.4 . . ?
C01D C01V C03D 112.3(6) . . ?
C02W C01V C01D 111.7(6) . . ?
C02W C01V H01V 107.4 . . ?
C02W C01V C03D 110.4(5) . . ?
C03D C01V H01V 107.4 . . ?
C012 C01W H01W 119.5 . . ?
C01Y C01W C012 121.1(2) . . ?
C01Y C01W H01W 119.5 . . ?
C01H C01X H01X 107.5 . . ?
C01H C01X C02S 110.7(2) . . ?
C02S C01X H01X 107.5 . . ?
C22 C01X C01H 113.4(2) . . ?
C22 C01X H01X 107.5 . . ?
C22 C01X C02S 110.1(2) . . ?
C01Q C01Y H01Y 119.8 . . ?
C01W C01Y C01Q 120.4(2) . . ?
C01W C01Y H01Y 119.8 . . ?
C012 C01Z H01Z 107.7 . . ?
C012 C01Z C02R 112.8(2) . . ?
C012 C01Z C034 110.6(2) . . ?
C02R C01Z H01Z 107.7 . . ?
C034 C01Z H01Z 107.7 . . ?
C034 C01Z C02R 110.1(2) . . ?
C00R C020 H3 109.5 . . ?
C00R C020 H 109.5 . . ?
C00R C020 HA 109.5 . . ?
H3 C020 H 109.5 . . ?
H3 C020 HA 109.5 . . ?
H C020 HA 109.5 . . ?
C01J C021 H02A 109.5 . . ?
C01J C021 H02B 109.5 . . ?
C01J C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C00Q C022 H02D 109.5 . . ?
C00Q C022 H02E 109.5 . . ?
C00Q C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C40 C023 H023 107.6 . . ?
C40 C023 C03E 109.2(11) . . ?
C02X C023 C40 111.2(11) . . ?
C02X C023 H023 107.6 . . ?
C02X C023 C03E 113.3(10) . . ?
C03E C023 H023 107.6 . . ?
N00A C024 H024 124.4 . . ?
C01L C024 N00A 111.2(5) . . ?
C01L C024 H024 124.4 . . ?
N006 B1 N007 106.57(18) . . ?
N006 B1 N10 127.9(2) . . ?
N007 B1 N10 125.6(2) . . ?
C01D C026 H026 119.1 . . ?
C02C C026 C01D 121.8(7) . . ?
C02C C026 H026 119.1 . . ?
C01R C027 H027 119.1 . . ?
C02C C027 C01R 121.8(5) . . ?
C02C C027 H027 119.1 . . ?
C019 C028 H4 109.5 . . ?
C019 C028 HB 109.5 . . ?
C019 C028 HC 109.5 . . ?
H4 C028 HB 109.5 . . ?
H4 C028 HC 109.5 . . ?
HB C028 HC 109.5 . . ?
C40 C029 H029 118.8 . . ?
C40 C029 C02O 122.4(10) . . ?
C02O C029 H029 118.8 . . ?
C01H C02A H02G 119.3 . . ?
C02J C02A C01H 121.5(2) . . ?
C02J C02A H02G 119.3 . . ?
C01F C02B H02H 109.5 . . ?
C01F C02B H02I 109.5 . . ?
C01F C02B H02J 109.5 . . ?
H02H C02B H02I 109.5 . . ?
H02H C02B H02J 109.5 . . ?
H02I C02B H02J 109.5 . . ?
C026 C02C H5 120.0 . . ?
C027 C02C C026 120.1(5) . . ?
C027 C02C H5 120.0 . . ?
C01G C02D H02K 120.1 . . ?
C01G C02D C02E 119.9(2) . . ?
C02E C02D H02K 120.1 . . ?
C015 C02E H02L 119.4 . . ?
C02D C02E C015 121.2(3) . . ?
C02D C02E H02L 119.4 . . ?
C00R C02F H6 109.5 . . ?
C00R C02F HD 109.5 . . ?
C00R C02F HE 109.5 . . ?
H6 C02F HD 109.5 . . ?
H6 C02F HE 109.5 . . ?
HD C02F HE 109.5 . . ?
C014 C02G H02M 109.5 . . ?
C014 C02G H02N 109.5 . . ?
C014 C02G H02O 109.5 . . ?
H02M C02G H02N 109.5 . . ?
H02M C02G H02O 109.5 . . ?
H02N C02G H02O 109.5 . . ?
C014 C02H H02P 109.5 . . ?
C014 C02H H02Q 109.5 . . ?
C014 C02H H02R 109.5 . . ?
H02P C02H H02Q 109.5 . . ?
H02P C02H H02R 109.5 . . ?
H02Q C02H H02R 109.5 . . ?
C01J C02I H02S 109.5 . . ?
C01J C02I H02T 109.5 . . ?
C01J C02I H02U 109.5 . . ?
H02S C02I H02T 109.5 . . ?
H02S C02I H02U 109.5 . . ?
H02T C02I H02U 109.5 . . ?
C01P C02J H02V 119.9 . . ?
C02A C02J C01P 120.2(2) . . ?
C02A C02J H02V 119.9 . . ?
C01K C02K H7 109.5 . . ?
C01K C02K HF 109.5 . . ?
C01K C02K HG 109.5 . . ?
H7 C02K HF 109.5 . . ?
H7 C02K HG 109.5 . . ?
HF C02K HG 109.5 . . ?
C01T C02L H02W 109.5 . . ?
C01T C02L H02X 109.5 . . ?
C01T C02L H02Y 109.5 . . ?
H02W C02L H02X 109.5 . . ?
H02W C02L H02Y 109.5 . . ?
H02X C02L H02Y 109.5 . . ?
C01R C02M H8 107.4 . . ?
C01R C02M C031 111.6(6) . . ?
C01R C02M C03C 111.1(5) . . ?
C031 C02M H8 107.4 . . ?
C03C C02M H8 107.4 . . ?
C03C C02M C031 111.7(5) . . ?
C00V C02N C038 122.3(6) . . ?
C02Z C02N C00V 117.5(6) . . ?
C02Z C02N C038 120.2(5) . . ?
C01S C02O C029 119.2(9) . . ?
C01S C02O H9 120.4 . . ?
C029 C02O H9 120.4 . . ?
C01F C02P H02Z 109.5 . . ?
C01F C02P HH 109.5 . . ?
C01F C02P HI 109.5 . . ?
H02Z C02P HH 109.5 . . ?
H02Z C02P HI 109.5 . . ?
HH C02P HI 109.5 . . ?
C018 C02Q H10 120.3 . . ?
C018 C02Q C033 119.5(6) . . ?
C033 C02Q H10 120.3 . . ?
C01Z C02R H02 109.5 . . ?
C01Z C02R HJ 109.5 . . ?
C01Z C02R HK 109.5 . . ?
H02 C02R HJ 109.5 . . ?
H02 C02R HK 109.5 . . ?
HJ C02R HK 109.5 . . ?
C01X C02S H1 109.5 . . ?
C01X C02S HL 109.5 . . ?
C01X C02S HM 109.5 . . ?
H1 C02S HL 109.5 . . ?
H1 C02S HM 109.5 . . ?
HL C02S HM 109.5 . . ?
C01T C02T H2 109.5 . . ?
C01T C02T HN 109.5 . . ?
C01T C02T HO 109.5 . . ?
H2 C02T HN 109.5 . . ?
H2 C02T HO 109.5 . . ?
HN C02T HO 109.5 . . ?
C01K C02U H11 109.5 . . ?
C01K C02U HP 109.5 . . ?
C01K C02U HQ 109.5 . . ?
H11 C02U HP 109.5 . . ?
H11 C02U HQ 109.5 . . ?
HP C02U HQ 109.5 . . ?
C01V C02W H12 109.5 . . ?
C01V C02W HR 109.5 . . ?
C01V C02W HS 109.5 . . ?
H12 C02W HR 109.5 . . ?
H12 C02W HS 109.5 . . ?
HR C02W HS 109.5 . . ?
C023 C02X H13 109.5 . . ?
C023 C02X HT 109.5 . . ?
C023 C02X HU 109.5 . . ?
H13 C02X HT 109.5 . . ?
H13 C02X HU 109.5 . . ?
HT C02X HU 109.5 . . ?
C011 C02Y H14 109.5 . . ?
C011 C02Y HV 109.5 . . ?
C011 C02Y HW 109.5 . . ?
H14 C02Y HV 109.5 . . ?
H14 C02Y HW 109.5 . . ?
HV C02Y HW 109.5 . . ?
C02N C02Z H15 119.3 . . ?
C033 C02Z C02N 121.4(5) . . ?
C033 C02Z H15 119.3 . . ?
N008 C030 C01B 104.0(5) . . ?
N008 C030 H03J 111.0 . . ?
N008 C030 H03K 111.0 . . ?
C01B C030 H03J 111.0 . . ?
C01B C030 H03K 111.0 . . ?
H03J C030 H03K 109.0 . . ?
C02M C031 H03L 109.5 . . ?
C02M C031 H03M 109.5 . . ?
C02M C031 H03N 109.5 . . ?
H03L C031 H03M 109.5 . . ?
H03L C031 H03N 109.5 . . ?
H03M C031 H03N 109.5 . . ?
C019 C032 H03O 109.5 . . ?
C019 C032 H03P 109.5 . . ?
C019 C032 H03Q 109.5 . . ?
H03O C032 H03P 109.5 . . ?
H03O C032 H03Q 109.5 . . ?
H03P C032 H03Q 109.5 . . ?
C02Q C033 H033 119.5 . . ?
C02Z C033 C02Q 121.0(5) . . ?
C02Z C033 H033 119.5 . . ?
C01Z C034 H03A 109.5 . . ?
C01Z C034 H03B 109.5 . . ?
C01Z C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
N11 C24 P004 178.1(3) . . ?
C016 C036 H03D 109.5 . . ?
C016 C036 H03E 109.5 . . ?
C016 C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C01X C22 H22A 109.5 . . ?
C01X C22 H22B 109.5 . . ?
C01X C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C02N C038 H038 107.5 . . ?
C02N C038 C03A 112.9(4) . . ?
C02N C038 C03F 111.5(5) . . ?
C03A C038 H038 107.5 . . ?
C03A C038 C03F 109.7(4) . . ?
C03F C038 H038 107.5 . . ?
C011 C039 H03R 109.5 . . ?
C011 C039 H03S 109.5 . . ?
C011 C039 H03T 109.5 . . ?
H03R C039 H03S 109.5 . . ?
H03R C039 H03T 109.5 . . ?
H03S C039 H03T 109.5 . . ?
C038 C03A H03U 109.5 . . ?
C038 C03A H03V 109.5 . . ?
C038 C03A H03W 109.5 . . ?
H03U C03A H03V 109.5 . . ?
H03U C03A H03W 109.5 . . ?
H03V C03A H03W 109.5 . . ?
C016 C03B H03G 109.5 . . ?
C016 C03B H03H 109.5 . . ?
C016 C03B H03I 109.5 . . ?
H03G C03B H03H 109.5 . . ?
H03G C03B H03I 109.5 . . ?
H03H C03B H03I 109.5 . . ?
C02M C03C H03X 109.5 . . ?
C02M C03C H03Y 109.5 . . ?
C02M C03C HX 109.5 . . ?
H03X C03C H03Y 109.5 . . ?
H03X C03C HX 109.5 . . ?
H03Y C03C HX 109.5 . . ?
C01V C03D H03Z 109.5 . . ?
C01V C03D HY 109.5 . . ?
C01V C03D HZ 109.5 . . ?
H03Z C03D HY 109.5 . . ?
H03Z C03D HZ 109.5 . . ?
HY C03D HZ 109.5 . . ?
C023 C03E H03 109.5 . . ?
C023 C03E H19 109.5 . . ?
C023 C03E H20 109.5 . . ?
H03 C03E H19 109.5 . . ?
H03 C03E H20 109.5 . . ?
H19 C03E H20 109.5 . . ?
C038 C03F H16 109.5 . . ?
C038 C03F H21 109.5 . . ?
C038 C03F H22 109.5 . . ?
H16 C03F H21 109.5 . . ?
H16 C03F H22 109.5 . . ?
H21 C03F H22 109.5 . . ?
C4A P0 P1 92.0(3) . . ?
N0 P1 P0 105.1(12) . . ?
N0 P1 N1 89.3(7) . . ?
N1 P1 P0 100.0(5) . . ?
C1 N0 P1 126.3(17) . . ?
C1 N0 C0 116.6(17) . . ?
C0 N0 P1 116.9(12) . . ?
C2 N1 P1 122.3(14) . . ?
C3 N1 P1 115.7(10) . . ?
C3 N1 C2 117.1(14) . . ?
N11A C4A P0 178.3(8) . . ?
C42 C1 N0 116(2) . . ?
C4 C1 N0 120.8(19) . . ?
C4 C1 C42 121.4(17) . . ?
N0 C0 H0A 111.1 . . ?
N0 C0 H0B 111.1 . . ?
N0 C0 C3 103.3(12) . . ?
H0A C0 H0B 109.1 . . ?
C3 C0 H0A 111.1 . . ?
C3 C0 H0B 111.1 . . ?
C23 C2 N1 123.0(16) . . ?
C23 C2 C6 118.0(15) . . ?
C6 C2 N1 118.9(15) . . ?
N1 C3 C0 108.4(11) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C0 C3 H3A 110.0 . . ?
C0 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4A N11A B3A 161.4(9) . . ?
C1 C42 C7 123.0(19) . . ?
C01N C42 C1 118.9(18) . . ?
C01N C42 C7 118.1(19) . . ?
C1 C4 C8 117.6(18) . . ?
C9 C4 C1 116.6(17) . . ?
C9 C4 C8 125.6(19) . . ?
C2 C23 C10 119.9(17) . . ?
C2 C23 C11 122.8(17) . . ?
C11 C23 C10 116.7(16) . . ?
C2 C6 C13 118.0(13) . . ?
C12 C6 C2 117.9(13) . . ?
C12 C6 C13 124.1(13) . . ?
N2 B3A N11A 128.8(10) . . ?
N00D B3A N11A 124.1(9) . . ?
N00D B3A N2 107.1(10) . . ?
C42 C7 H7A 108.9 . . ?
C42 C7 C14 113(2) . . ?
C42 C7 C15 113(2) . . ?
C14 C7 H7A 108.9 . . ?
C14 C7 C15 103.8(18) . . ?
C15 C7 H7A 108.9 . . ?
C42 C01N H01 120.7 . . ?
C16 C01N C42 118.6(19) . . ?
C16 C01N H01 120.7 . . ?
C4 C8 H8A 110.3 . . ?
C4 C8 C17 106(2) . . ?
C4 C8 C18 110(2) . . ?
C17 C8 H8A 110.3 . . ?
C18 C8 H8A 110.3 . . ?
C18 C8 C17 109.2(19) . . ?
C4 C9 H9A 118.5 . . ?
C16 C9 C4 123(2) . . ?
C16 C9 H9A 118.5 . . ?
C23 C10 H10A 107.2 . . ?
C23 C10 C1A 108.7(14) . . ?
C19 C10 C23 111.4(15) . . ?
C19 C10 H10A 107.2 . . ?
C19 C10 C1A 114.7(14) . . ?
C1A C10 H10A 107.2 . . ?
C23 C11 H11A 121.1 . . ?
C1B C11 C23 117.8(16) . . ?
C1B C11 H11A 121.1 . . ?
C6 C12 H12A 118.4 . . ?
C1B C12 C6 123.2(14) . . ?
C1B C12 H12A 118.4 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 C1C 112.2(14) . . ?
C6 C13 C03G 109.7(13) . . ?
C1C C13 H13A 109.5 . . ?
C1C C13 C03G 106.3(13) . . ?
C03G C13 H13A 109.5 . . ?
B3A N2 C1D 127.0(19) . . ?
C1E N2 B3A 105.8(12) . . ?
C1E N2 C1D 127.1(19) . . ?
B3A N00D C1F 127.7(17) . . ?
C1G N00D B3A 106.6(10) . . ?
C1G N00D C1F 125.6(17) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C01N C16 H16A 119.4 . . ?
C9 C16 C01N 121(2) . . ?
C9 C16 H16A 119.4 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C1A H1AA 109.5 . . ?
C10 C1A H1AB 109.5 . . ?
C10 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C11 C1B H1B 120.2 . . ?
C12 C1B C11 119.7(15) . . ?
C12 C1B H1B 120.2 . . ?
C13 C1C H1CA 109.5 . . ?
C13 C1C H1CB 109.5 . . ?
C13 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C13 C03G H17 109.5 . . ?
C13 C03G H23 109.5 . . ?
C13 C03G H24 109.5 . . ?
H17 C03G H23 109.5 . . ?
H17 C03G H24 109.5 . . ?
H23 C03G H24 109.5 . . ?
C1H C1D N2 111.8(18) . . ?
C1I C1D N2 123(2) . . ?
C1I C1D C1H 123.5(17) . . ?
N2 C1E H1E 124.4 . . ?
C1G C1E N2 111.2(11) . . ?
C1G C1E H1E 124.4 . . ?
C1J C1F N00D 114.4(15) . . ?
C1K C1F N00D 122.2(14) . . ?
C1K C1F C1J 123.2(14) . . ?
N00D C1G H1G 125.4 . . ?
C1E C1G N00D 109.2(11) . . ?
C1E C1G H1G 125.4 . . ?
C1D C1H C1M 127.0(18) . . ?
C1N C1H C1D 115.0(15) . . ?
C1N C1H C1M 118.0(17) . . ?
C1D C1I C1O 122(2) . . ?
C1D C1I C1P 117.7(18) . . ?
C1P C1I C1O 120(2) . . ?
C1F C1J C1Q 123.5(17) . . ?
C1L C1J C1F 117.0(14) . . ?
C1L C1J C1Q 119.0(15) . . ?
C1F C1K C1S 123.0(11) . . ?
C1R C1K C1F 115.7(11) . . ?
C1R C1K C1S 121.3(10) . . ?
C1J C1L H1L 120.2 . . ?
C1T C1L C1J 119.6(12) . . ?
C1T C1L H1L 120.2 . . ?
C1H C1M H1M 104.4 . . ?
C1H C1M C1V 112.6(17) . . ?
C1V C1M H1M 104.4 . . ?
C02V C1M C1H 117.3(19) . . ?
C02V C1M H1M 104.4 . . ?
C02V C1M C1V 112.2(16) . . ?
C1H C1N H1N 119.2 . . ?
C1W C1N C1H 121.6(18) . . ?
C1W C1N H1N 119.2 . . ?
C1I C1O H1O 105.1 . . ?
C1I C1O C1Y 109(2) . . ?
C1X C1O C1I 111(3) . . ?
C1X C1O H1O 105.1 . . ?
C1X C1O C1Y 120(3) . . ?
C1Y C1O H1O 105.1 . . ?
C1I C1P H1P 119.5 . . ?
C1W C1P C1I 120.9(19) . . ?
C1W C1P H1P 119.5 . . ?
C1J C1Q H1Q 106.6 . . ?
C1J C1Q C1U 112.8(19) . . ?
C1U C1Q H1Q 106.6 . . ?
C1Z C1Q C1J 114.3(17) . . ?
C1Z C1Q H1Q 106.6 . . ?
C1Z C1Q C1U 109.4(19) . . ?
C1K C1R H1R 119.0 . . ?
C1T C1R C1K 122.1(11) . . ?
C1T C1R H1R 119.0 . . ?
C1K C1S H1S 107.2 . . ?
C1K C1S C20 112.0(9) . . ?
C1K C1S C21 111.6(10) . . ?
C20 C1S H1S 107.2 . . ?
C21 C1S H1S 107.2 . . ?
C21 C1S C20 111.3(9) . . ?
C1L C1T H1T 119.1 . . ?
C1R C1T C1L 121.8(12) . . ?
C1R C1T H1T 119.1 . . ?
C1Q C1U H1UA 109.5 . . ?
C1Q C1U H1UB 109.5 . . ?
C1Q C1U H1UC 109.5 . . ?
H1UA C1U H1UB 109.5 . . ?
H1UA C1U H1UC 109.5 . . ?
H1UB C1U H1UC 109.5 . . ?
C1M C1V H1VA 109.5 . . ?
C1M C1V H1VB 109.5 . . ?
C1M C1V H1VC 109.5 . . ?
H1VA C1V H1VB 109.5 . . ?
H1VA C1V H1VC 109.5 . . ?
H1VB C1V H1VC 109.5 . . ?
C1M C02V H18 109.5 . . ?
C1M C02V H25 109.5 . . ?
C1M C02V H26 109.5 . . ?
H18 C02V H25 109.5 . . ?
H18 C02V H26 109.5 . . ?
H25 C02V H26 109.5 . . ?
C1N C1W C1P 120.7(19) . . ?
C1N C1W H1W 119.7 . . ?
C1P C1W H1W 119.7 . . ?
C1O C1X H1XA 109.5 . . ?
C1O C1X H1XB 109.5 . . ?
C1O C1X H1XC 109.5 . . ?
H1XA C1X H1XB 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
C1O C1Y H1YA 109.5 . . ?
C1O C1Y H1YB 109.5 . . ?
C1O C1Y H1YC 109.5 . . ?
H1YA C1Y H1YB 109.5 . . ?
H1YA C1Y H1YC 109.5 . . ?
H1YB C1Y H1YC 109.5 . . ?
C1Q C1Z H1ZA 109.5 . . ?
C1Q C1Z H1ZB 109.5 . . ?
C1Q C1Z H1ZC 109.5 . . ?
H1ZA C1Z H1ZB 109.5 . . ?
H1ZA C1Z H1ZC 109.5 . . ?
H1ZB C1Z H1ZC 109.5 . . ?
C1S C20 H20A 109.5 . . ?
C1S C20 H20B 109.5 . . ?
C1S C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1S C21 H21A 109.5 . . ?
C1S C21 H21B 109.5 . . ?
C1S C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
P001 N005 C00H C00G 101.0(2) . . . . ?
P001 N005 C00H C00U -80.4(2) . . . . ?
P001 N005 C00T C010 37.8(2) . . . . ?
P001 N009 C00O C015 71.1(2) . . . . ?
P001 N009 C00O C017 -108.0(2) . . . . ?
P001 N009 C010 C00T 13.3(2) . . . . ?
P002 P001 N005 C00H -94.93(16) . . . . ?
P002 P001 N005 C00T 73.08(14) . . . . ?
P002 P001 N009 C00O 94.91(16) . . . . ?
P002 P001 N009 C010 -97.79(15) . . . . ?
P003 N008 C00F C41 -100.2(16) . . . . ?
P003 N008 C00F C00P 72.7(18) . . . . ?
P003 N008 C030 C01B -33.6(10) . . . . ?
P003 N00B C00V C018 -74.8(15) . . . . ?
P003 N00B C00V C02N 104.4(11) . . . . ?
P003 N00B C01B C030 -17.1(7) . . . . ?
P004 P003 N008 C00F 86.0(11) . . . . ?
P004 P003 N008 C030 -79.5(8) . . . . ?
P004 P003 N00B C00V -101.8(6) . . . . ?
P004 P003 N00B C01B 104.0(5) . . . . ?
N005 P001 N009 C00O -160.50(17) . . . . ?
N005 P001 N009 C010 6.81(16) . . . . ?
N005 C00H C00U C014 -1.4(3) . . . . ?
N005 C00H C00U C01O -179.0(2) . . . . ?
N005 C00T C010 N009 -30.3(2) . . . . ?
N006 C00L C00W C016 -5.5(3) . . . . ?
N006 C00L C00W C01P 177.7(2) . . . . ?
N006 C00L C01H C01X 3.4(3) . . . . ?
N006 C00L C01H C02A -178.9(2) . . . . ?
N007 C00J C00M N006 0.9(3) . . . . ?
N007 C00K C012 C01W 179.6(2) . . . . ?
N007 C00K C012 C01Z -2.3(3) . . . . ?
N007 C00K C01E C01Q 179.8(2) . . . . ?
N007 C00K C01E C01T 3.9(3) . . . . ?
N008 P003 N00B C00V 152.7(8) . . . . ?
N008 P003 N00B C01B -1.5(8) . . . . ?
N008 C00F C41 C00R -6(2) . . . . ?
N008 C00F C41 C01M 178.6(14) . . . . ?
N008 C00F C00P C011 10(2) . . . . ?
N008 C00F C00P C01A -176.7(13) . . . . ?
N009 P001 N005 C00H 165.35(17) . . . . ?
N009 P001 N005 C00T -26.63(15) . . . . ?
N009 C00O C015 C01F 7.2(3) . . . . ?
N009 C00O C015 C02E -174.2(2) . . . . ?
N009 C00O C017 C01G 175.7(2) . . . . ?
N009 C00O C017 C01J -5.9(3) . . . . ?
N00A B3 N11 C24 158(2) . . . . ?
N00A C00N C00Z C01K -8(2) . . . . ?
N00A C00N C00Z C01S 176.1(15) . . . . ?
N00A C00N C40 C023 6(3) . . . . ?
N00A C00N C40 C029 -174.0(16) . . . . ?
N00B P003 N008 C00F -173.3(11) . . . . ?
N00B P003 N008 C030 21.2(9) . . . . ?
N00B C00V C018 C019 -4(2) . . . . ?
N00B C00V C018 C02Q -177.9(11) . . . . ?
N00B C00V C02N C02Z 179.6(8) . . . . ?
N00B C00V C02N C038 -1.3(16) . . . . ?
N00B C01B C030 N008 29.5(8) . . . . ?
N00C B3 N11 C24 -25(3) . . . . ?
N00C C00Y C01D C01V -4.1(14) . . . . ?
N00C C00Y C01D C026 175.7(10) . . . . ?
N00C C00Y C01R C027 -177.7(8) . . . . ?
N00C C00Y C01R C02M 3.3(14) . . . . ?
N00C C01L C024 N00A -3.3(9) . . . . ?
B3 N00A C00N C00Z 84.6(19) . . . . ?
B3 N00A C00N C40 -103(2) . . . . ?
B3 N00A C024 C01L 2.4(11) . . . . ?
B3 N00C C00Y C01D -97.3(11) . . . . ?
B3 N00C C00Y C01R 81.8(11) . . . . ?
B3 N00C C01L C024 2.8(7) . . . . ?
C00F N008 C030 C01B 160.6(10) . . . . ?
C00F C41 C00R C020 -102.8(17) . . . . ?
C00F C41 C00R C02F 137.0(15) . . . . ?
C00F C41 C01M C01C -4(2) . . . . ?
C00F C00P C011 C02Y -160.5(12) . . . . ?
C00F C00P C011 C039 77.4(15) . . . . ?
C00F C00P C01A C01C 0(2) . . . . ?
C00G C00H C00U C014 177.2(2) . . . . ?
C00G C00H C00U C01O -0.4(3) . . . . ?
C00G C00S C01I C01O -0.9(4) . . . . ?
C00H N005 C00T C010 -153.89(18) . . . . ?
C00H C00G C00Q C01U -130.0(2) . . . . ?
C00H C00G C00Q C022 105.5(2) . . . . ?
C00H C00G C00S C01I 1.3(3) . . . . ?
C00H C00U C014 C02G 155.2(2) . . . . ?
C00H C00U C014 C02H -80.4(3) . . . . ?
C00H C00U C01O C01I 0.8(4) . . . . ?
C41 C00F C00P C011 -177.7(13) . . . . ?
C41 C00F C00P C01A -4(2) . . . . ?
C00J N007 C00K C012 -89.9(3) . . . . ?
C00J N007 C00K C01E 89.5(3) . . . . ?
C00J N007 B1 N006 1.4(2) . . . . ?
C00J N007 B1 N10 -178.8(2) . . . . ?
C00K N007 C00J C00M 174.9(2) . . . . ?
C00K N007 B1 N006 -174.5(2) . . . . ?
C00K N007 B1 N10 5.2(4) . . . . ?
C00K C012 C01W C01Y 0.0(4) . . . . ?
C00K C012 C01Z C02R 139.1(2) . . . . ?
C00K C012 C01Z C034 -97.1(3) . . . . ?
C00K C01E C01Q C01Y 1.1(4) . . . . ?
C00K C01E C01T C02L 95.1(3) . . . . ?
C00K C01E C01T C02T -140.7(2) . . . . ?
C00L N006 C00M C00J -178.9(2) . . . . ?
C00L N006 B1 N007 177.9(2) . . . . ?
C00L N006 B1 N10 -1.9(4) . . . . ?
C00L C00W C016 C036 138.8(3) . . . . ?
C00L C00W C016 C03B -94.6(3) . . . . ?
C00L C00W C01P C02J 1.2(4) . . . . ?
C00L C01H C01X C02S 109.3(3) . . . . ?
C00L C01H C01X C22 -126.4(3) . . . . ?
C00L C01H C02A C02J 1.2(4) . . . . ?
C00M N006 C00L C00W -75.9(3) . . . . ?
C00M N006 C00L C01H 103.6(2) . . . . ?
C00M N006 B1 N007 -0.9(2) . . . . ?
C00M N006 B1 N10 179.3(2) . . . . ?
C00N N00A B3 N00C -172.8(12) . . . . ?
C00N N00A B3 N11 4.5(18) . . . . ?
C00N N00A C024 C01L 175.0(10) . . . . ?
C00N C00Z C01K C02K 136.1(15) . . . . ?
C00N C00Z C01K C02U -98.0(18) . . . . ?
C00N C00Z C01S C02O -3(3) . . . . ?
C00N C40 C023 C02X -124.6(18) . . . . ?
C00N C40 C023 C03E 109.6(18) . . . . ?
C00N C40 C029 C02O 0(3) . . . . ?
C00O N009 C010 C00T -179.24(19) . . . . ?
C00O C015 C01F C02B -113.5(3) . . . . ?
C00O C015 C01F C02P 121.9(3) . . . . ?
C00O C015 C02E C02D -2.7(4) . . . . ?
C00O C017 C01G C02D -0.2(4) . . . . ?
C00O C017 C01J C021 127.6(2) . . . . ?
C00O C017 C01J C02I -109.0(3) . . . . ?
C00P C00F C41 C00R -179.0(14) . . . . ?
C00P C00F C41 C01M 6(2) . . . . ?
C00P C01A C01C C01M 2(2) . . . . ?
C00Q C00G C00H N005 -0.9(3) . . . . ?
C00Q C00G C00H C00U -179.5(2) . . . . ?
C00Q C00G C00S C01I -179.8(2) . . . . ?
C00R C41 C01M C01C -179.2(13) . . . . ?
C00S C00G C00H N005 177.99(19) . . . . ?
C00S C00G C00H C00U -0.6(3) . . . . ?
C00S C00G C00Q C01U 51.1(3) . . . . ?
C00S C00G C00Q C022 -73.4(3) . . . . ?
C00S C01I C01O C00U -0.2(4) . . . . ?
C00T N005 C00H C00G -65.9(3) . . . . ?
C00T N005 C00H C00U 112.8(2) . . . . ?
C00V N00B C01B C030 -172.9(6) . . . . ?
C00V C018 C019 C028 119.0(14) . . . . ?
C00V C018 C019 C032 -115.7(13) . . . . ?
C00V C018 C02Q C033 -3.7(17) . . . . ?
C00V C02N C02Z C033 0.2(11) . . . . ?
C00V C02N C038 C03A 114.6(9) . . . . ?
C00V C02N C038 C03F -121.3(9) . . . . ?
C00W C00L C01H C01X -177.2(2) . . . . ?
C00W C00L C01H C02A 0.5(3) . . . . ?
C00W C01P C02J C02A 0.4(4) . . . . ?
C5 N10 B1 N006 -103.3(7) . . . . ?
C5 N10 B1 N007 77.0(8) . . . . ?
C00Y N00C B3 N00A 172.7(8) . . . . ?
C00Y N00C B3 N11 -4.6(11) . . . . ?
C00Y N00C C01L C024 -171.7(6) . . . . ?
C00Y C01D C01V C02W -113.9(10) . . . . ?
C00Y C01D C01V C03D 121.4(10) . . . . ?
C00Y C01D C026 C02C 4.0(19) . . . . ?
C00Y C01R C027 C02C 0.3(12) . . . . ?
C00Y C01R C02M C031 122.4(9) . . . . ?
C00Y C01R C02M C03C -112.2(9) . . . . ?
C00Z C00N C40 C023 177.6(16) . . . . ?
C00Z C00N C40 C029 -2(3) . . . . ?
C00Z C01S C02O C029 1(3) . . . . ?
C010 N009 C00O C015 -95.4(3) . . . . ?
C010 N009 C00O C017 85.5(3) . . . . ?
C011 C00P C01A C01C 173.5(12) . . . . ?
C012 C00K C01E C01Q -0.8(3) . . . . ?
C012 C00K C01E C01T -176.7(2) . . . . ?
C012 C01W C01Y C01Q 0.3(4) . . . . ?
C40 C00N C00Z C01K 179.9(17) . . . . ?
C40 C00N C00Z C01S 4(3) . . . . ?
C40 C029 C02O C01S 0(3) . . . . ?
C014 C00U C01O C01I -176.8(2) . . . . ?
C015 C00O C017 C01G -3.4(3) . . . . ?
C015 C00O C017 C01J 175.0(2) . . . . ?
C016 C00W C01P C02J -175.5(3) . . . . ?
C017 C00O C015 C01F -173.7(2) . . . . ?
C017 C00O C015 C02E 4.8(4) . . . . ?
C017 C01G C02D C02E 2.3(4) . . . . ?
C018 C00V C02N C02Z -1.2(17) . . . . ?
C018 C00V C02N C038 177.9(10) . . . . ?
C018 C02Q C033 C02Z 2.8(12) . . . . ?
C019 C018 C02Q C033 -178.2(8) . . . . ?
C01A C00P C011 C02Y 25.9(16) . . . . ?
C01A C00P C011 C039 -96.2(13) . . . . ?
C01A C01C C01M C41 0(2) . . . . ?
C01B N00B C00V C018 79.0(15) . . . . ?
C01B N00B C00V C02N -101.8(11) . . . . ?
C01D C00Y C01R C027 1.3(15) . . . . ?
C01D C00Y C01R C02M -177.7(9) . . . . ?
C01D C026 C02C C027 -2.6(18) . . . . ?
C01E C00K C012 C01W 0.3(3) . . . . ?
C01E C00K C012 C01Z 178.3(2) . . . . ?
C01E C01Q C01Y C01W -0.9(4) . . . . ?
C01F C015 C02E C02D 175.9(3) . . . . ?
C01G C017 C01J C021 -54.0(3) . . . . ?
C01G C017 C01J C02I 69.5(3) . . . . ?
C01G C02D C02E C015 -0.8(5) . . . . ?
C01H C00L C00W C016 175.1(2) . . . . ?
C01H C00L C00W C01P -1.7(3) . . . . ?
C01H C02A C02J C01P -1.7(4) . . . . ?
C01J C017 C01G C02D -178.7(2) . . . . ?
C01K C00Z C01S C02O -179.6(15) . . . . ?
C01L N00C B3 N00A -1.3(9) . . . . ?
C01L N00C B3 N11 -178.6(6) . . . . ?
C01L N00C C00Y C01D 75.9(11) . . . . ?
C01L N00C C00Y C01R -105.1(10) . . . . ?
C01M C41 C00R C020 72.3(18) . . . . ?
C01M C41 C00R C02F -48.0(18) . . . . ?
C01O C00U C014 C02G -27.2(4) . . . . ?
C01O C00U C014 C02H 97.2(3) . . . . ?
C01P C00W C016 C036 -44.6(4) . . . . ?
C01P C00W C016 C03B 82.0(3) . . . . ?
C01Q C01E C01T C02L -80.7(3) . . . . ?
C01Q C01E C01T C02T 43.5(3) . . . . ?
C01R C00Y C01D C01V 176.9(9) . . . . ?
C01R C00Y C01D C026 -3.4(16) . . . . ?
C01R C027 C02C C026 0.3(14) . . . . ?
C01S C00Z C01K C02K -47.8(19) . . . . ?
C01S C00Z C01K C02U 78.1(17) . . . . ?
C01T C01E C01Q C01Y 177.0(3) . . . . ?
C01V C01D C026 C02C -176.2(10) . . . . ?
C01W C012 C01Z C02R -42.9(3) . . . . ?
C01W C012 C01Z C034 80.9(3) . . . . ?
C01X C01H C02A C02J 178.9(3) . . . . ?
C01Z C012 C01W C01Y -178.1(2) . . . . ?
C023 C40 C029 C02O -179.8(16) . . . . ?
C024 N00A B3 N00C -0.6(11) . . . . ?
C024 N00A B3 N11 176.7(6) . . . . ?
C024 N00A C00N C00Z -86.2(17) . . . . ?
C024 N00A C00N C40 86(2) . . . . ?
B1 N006 C00L C00W 105.5(3) . . . . ?
B1 N006 C00L C01H -75.1(3) . . . . ?
B1 N006 C00M C00J 0.1(3) . . . . ?
B1 N007 C00J C00M -1.4(3) . . . . ?
B1 N007 C00K C012 85.5(3) . . . . ?
B1 N007 C00K C01E -95.1(3) . . . . ?
C026 C01D C01V C02W 66.4(12) . . . . ?
C026 C01D C01V C03D -58.3(12) . . . . ?
C027 C01R C02M C031 -56.5(9) . . . . ?
C027 C01R C02M C03C 68.9(8) . . . . ?
C029 C40 C023 C02X 55(2) . . . . ?
C029 C40 C023 C03E -71(2) . . . . ?
C02A C01H C01X C02S -68.3(3) . . . . ?
C02A C01H C01X C22 56.0(3) . . . . ?
C02E C015 C01F C02B 67.9(3) . . . . ?
C02E C015 C01F C02P -56.6(3) . . . . ?
C02M C01R C027 C02C 179.3(7) . . . . ?
C02N C00V C018 C019 177.2(11) . . . . ?
C02N C00V C018 C02Q 3(2) . . . . ?
C02N C02Z C033 C02Q -1.1(9) . . . . ?
C02Q C018 C019 C028 -66.7(14) . . . . ?
C02Q C018 C019 C032 58.7(13) . . . . ?
C02Z C02N C038 C03A -66.3(7) . . . . ?
C02Z C02N C038 C03F 57.8(7) . . . . ?
C030 N008 C00F C41 64.3(19) . . . . ?
C030 N008 C00F C00P -122.8(15) . . . . ?
C038 C02N C02Z C033 -178.9(5) . . . . ?
P0 P1 N0 C1 90(3) . . . . ?
P0 P1 N0 C0 -85(2) . . . . ?
P0 P1 N1 C2 -99.3(13) . . . . ?
P0 P1 N1 C3 106.1(12) . . . . ?
P1 N0 C1 C42 -98(4) . . . . ?
P1 N0 C1 C4 67(4) . . . . ?
P1 N0 C0 C3 -26(2) . . . . ?
P1 N1 C2 C23 -78(3) . . . . ?
P1 N1 C2 C6 106(2) . . . . ?
P1 N1 C3 C0 -16.1(18) . . . . ?
N0 P1 N1 C2 155.5(17) . . . . ?
N0 P1 N1 C3 1.0(17) . . . . ?
N0 C1 C42 C7 -10(5) . . . . ?
N0 C1 C42 C01N 171(3) . . . . ?
N0 C1 C4 C8 15(5) . . . . ?
N0 C1 C4 C9 -169(3) . . . . ?
N0 C0 C3 N1 24(2) . . . . ?
N1 P1 N0 C1 -170(3) . . . . ?
N1 P1 N0 C0 16(2) . . . . ?
N1 C2 C23 C10 -1(4) . . . . ?
N1 C2 C23 C11 -172(3) . . . . ?
N1 C2 C6 C12 178.7(19) . . . . ?
N1 C2 C6 C13 -2(3) . . . . ?
C4A N11A B3A N2 142(3) . . . . ?
C4A N11A B3A N00D -39(4) . . . . ?
C1 N0 C0 C3 159(2) . . . . ?
C1 C42 C7 C14 -105(4) . . . . ?
C1 C42 C7 C15 137(3) . . . . ?
C1 C42 C01N C16 -6(6) . . . . ?
C1 C4 C8 C17 -110(3) . . . . ?
C1 C4 C8 C18 132(3) . . . . ?
C1 C4 C9 C16 3(6) . . . . ?
C0 N0 C1 C42 76(4) . . . . ?
C0 N0 C1 C4 -119(3) . . . . ?
C2 N1 C3 C0 -172.0(14) . . . . ?
C2 C23 C10 C19 115(2) . . . . ?
C2 C23 C10 C1A -117(2) . . . . ?
C2 C23 C11 C1B -10(5) . . . . ?
C2 C6 C12 C1B -3(3) . . . . ?
C2 C6 C13 C1C 122(2) . . . . ?
C2 C6 C13 C03G -120(2) . . . . ?
C3 N1 C2 C23 76(3) . . . . ?
C3 N1 C2 C6 -100(2) . . . . ?
N11A B3A N2 C1D 1(4) . . . . ?
N11A B3A N2 C1E 177.1(15) . . . . ?
N11A B3A N00D C1F -3(3) . . . . ?
N11A B3A N00D C1G -178.9(14) . . . . ?
C42 C1 C4 C8 -180(3) . . . . ?
C42 C1 C4 C9 -4(5) . . . . ?
C42 C01N C16 C9 5(5) . . . . ?
C4 C1 C42 C7 -175(3) . . . . ?
C4 C1 C42 C01N 6(6) . . . . ?
C4 C9 C16 C01N -3(6) . . . . ?
C23 C2 C6 C12 2(3) . . . . ?
C23 C2 C6 C13 -179(2) . . . . ?
C23 C11 C1B C12 9(4) . . . . ?
C6 C2 C23 C10 175(2) . . . . ?
C6 C2 C23 C11 4(4) . . . . ?
C6 C12 C1B C11 -2(4) . . . . ?
B3A N2 C1D C1H 84(4) . . . . ?
B3A N2 C1D C1I -111(4) . . . . ?
B3A N2 C1E C1G 4(3) . . . . ?
B3A N00D C1F C1J -96(3) . . . . ?
B3A N00D C1F C1K 89(3) . . . . ?
B3A N00D C1G C1E 1.3(18) . . . . ?
C7 C42 C01N C16 175(3) . . . . ?
C01N C42 C7 C14 73(4) . . . . ?
C01N C42 C7 C15 -44(4) . . . . ?
C8 C4 C9 C16 178(3) . . . . ?
C9 C4 C8 C17 75(4) . . . . ?
C9 C4 C8 C18 -43(5) . . . . ?
C10 C23 C11 C1B 179(2) . . . . ?
C11 C23 C10 C19 -73(3) . . . . ?
C11 C23 C10 C1A 54(3) . . . . ?
C12 C6 C13 C1C -59(2) . . . . ?
C12 C6 C13 C03G 59(2) . . . . ?
C13 C6 C12 C1B 177.5(19) . . . . ?
N2 B3A N00D C1F 177(2) . . . . ?
N2 B3A N00D C1G 1(2) . . . . ?
N2 C1D C1H C1M -7(5) . . . . ?
N2 C1D C1H C1N 174(3) . . . . ?
N2 C1D C1I C1O 15(5) . . . . ?
N2 C1D C1I C1P -172(3) . . . . ?
N2 C1E C1G N00D -3(2) . . . . ?
N00D B3A N2 C1D -178(2) . . . . ?
N00D B3A N2 C1E -3(3) . . . . ?
N00D C1F C1J C1L 176(2) . . . . ?
N00D C1F C1J C1Q 4(4) . . . . ?
N00D C1F C1K C1R 179(2) . . . . ?
N00D C1F C1K C1S -1(4) . . . . ?
C1D N2 C1E C1G 179(2) . . . . ?
C1D C1H C1M C1V 105(3) . . . . ?
C1D C1H C1M C02V -122(3) . . . . ?
C1D C1H C1N C1W -2(4) . . . . ?
C1D C1I C1O C1X -113(4) . . . . ?
C1D C1I C1O C1Y 113(4) . . . . ?
C1D C1I C1P C1W 2(5) . . . . ?
C1E N2 C1D C1H -91(4) . . . . ?
C1E N2 C1D C1I 75(5) . . . . ?
C1F N00D C1G C1E -175.1(16) . . . . ?
C1F C1J C1L C1T 9(4) . . . . ?
C1F C1J C1Q C1U 108(3) . . . . ?
C1F C1J C1Q C1Z -126(3) . . . . ?
C1F C1K C1R C1T 0(3) . . . . ?
C1F C1K C1S C20 120(2) . . . . ?
C1F C1K C1S C21 -114(2) . . . . ?
C1G N00D C1F C1J 79(3) . . . . ?
C1G N00D C1F C1K -95(3) . . . . ?
C1H C1D C1I C1O 179(3) . . . . ?
C1H C1D C1I C1P -9(5) . . . . ?
C1H C1N C1W C1P -3(5) . . . . ?
C1I C1D C1H C1M -173(3) . . . . ?
C1I C1D C1H C1N 8(5) . . . . ?
C1I C1P C1W C1N 3(5) . . . . ?
C1J C1F C1K C1R 5(4) . . . . ?
C1J C1F C1K C1S -175(2) . . . . ?
C1J C1L C1T C1R -5(3) . . . . ?
C1K C1F C1J C1L -10(4) . . . . ?
C1K C1F C1J C1Q 178(3) . . . . ?
C1K C1R C1T C1L 0(2) . . . . ?
C1L C1J C1Q C1U -64(3) . . . . ?
C1L C1J C1Q C1Z 62(3) . . . . ?
C1M C1H C1N C1W 179(3) . . . . ?
C1N C1H C1M C1V -76(3) . . . . ?
C1N C1H C1M C02V 57(3) . . . . ?
C1O C1I C1P C1W 175(3) . . . . ?
C1P C1I C1O C1X 75(4) . . . . ?
C1P C1I C1O C1Y -60(4) . . . . ?
C1Q C1J C1L C1T -178.4(19) . . . . ?
C1R C1K C1S C20 -60.4(17) . . . . ?
C1R C1K C1S C21 65.1(16) . . . . ?
C1S C1K C1R C1T -179.6(13) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_427jtaec23_1
_database_code_depnum_ccdc_archive 'CCDC 2377743'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H40.398 B2 K N3 O2, 2[C6H6]'
_chemical_formula_sum            'C45 H52.40 B2 K N3 O2'
_chemical_formula_weight         728.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 B2 N2'
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'
K K 0.3868 1.0657 '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'

_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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   22.7178(7)
_cell_length_b                   22.7178(7)
_cell_length_c                   15.9414(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8227.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1570
_cell_measurement_theta_min      2.7350
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (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    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3107
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30711
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.991
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  48.00   0.50    0.50    --   56.98 -79.00  42.00   62
  2  ω     10.00  36.00   0.50    0.50    --   56.98 -42.00-139.00   52
  3  ω     30.00  55.00   0.50    0.50    --   56.98-123.00 157.00   50
  4  ω     70.00 105.00   0.50    0.50    --   56.98  42.00  12.00   70
  5  ω     49.00  75.00   0.50    0.50    --   69.64-123.00 157.00   52
  6  ω     34.00  60.00   0.50    0.50    --   69.64-149.00  -5.00   52
  7  ω     60.00  85.00   0.50    2.00    --   84.06-149.00  -5.00   50
  8  ω     49.00  74.00   0.50    2.00    --   84.06-123.00 157.00   50
  9  ω     94.00 123.00   0.50    2.00    --   84.06 123.00-121.00   58
 10  ω     95.00 120.00   0.50    2.00    --   84.06  42.00  12.00   50
 11  ω     71.00 109.00   0.50    0.50    --   69.64  77.00  60.00   76
 12  ω     20.00  53.00   0.50    0.50    --   69.64 -45.00  90.00   66
 13  ω     47.00  73.00   0.50    2.00    --   84.06 -61.00   0.00   52
 14  ω     40.00  66.00   0.50    2.00    --   84.06 -61.00-120.00   52
 15  ω     42.00  73.00   0.50    2.00    --   84.06 -61.00 120.00   62
 16  ω     48.00  87.00   0.50    2.00    --   84.06 -77.00-180.00   78
 17  ω     99.00 137.00   0.50    2.00    --   86.75  14.00 -44.79   76
 18  ω     57.00  82.00   0.50    2.00    --   86.75  14.00 -44.79   50
 19  ω     46.00  97.00   0.50    2.00    --   86.75   6.00-130.36  102
 20  ω    102.00 137.00   0.50    2.00    --   86.75  11.00  64.50   70
 21  ω     50.00  93.00   0.50    2.00    --   86.75  11.00  64.50   86
 22  ω     65.00 137.00   0.50    2.00    --   86.75  25.00-152.13  144
 23  ω     18.00  43.00   0.50    0.50    --   69.64 -42.00-139.00   50
 24  ω      6.00  32.00   0.50    0.50    --   56.98 -30.00 150.00   52
 25  ω     11.00  37.00   0.50    0.50    --   56.98 -30.00  60.00   52
 26  ω      9.00  35.00   0.50    0.50    --   56.98 -30.00 -30.00   52
 27  ω      4.00  29.00   0.50    0.50    --   56.98 -30.00 -90.00   50
 28  ω     35.00  81.00   0.50    0.50    --   69.64 -94.00-180.00   92
 29  ω     87.00 114.00   0.50    0.50    --   69.64  45.00  30.00   54
 30  ω     28.00  53.00   0.50    0.50    --   69.64 -45.00 -90.00   50
 31  ω     54.00  74.00   0.50    0.50    --   69.64 -94.00 -90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0643607000
_diffrn_orient_matrix_UB_12      -0.0159171000
_diffrn_orient_matrix_UB_13      0.0208146000
_diffrn_orient_matrix_UB_21      0.0208777000
_diffrn_orient_matrix_UB_22      0.0319651000
_diffrn_orient_matrix_UB_23      -0.0799031000
_diffrn_orient_matrix_UB_31      0.0065204000
_diffrn_orient_matrix_UB_32      0.0574629000
_diffrn_orient_matrix_UB_33      0.0502039000
_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         0.824
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                7095
_reflns_number_total             8001
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.040(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1600
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96034
 0.03966
2. Restrained distances
 C8-C20A \\sim C8-C20B
 with sigma of 0.04
 N3A-C22A \\sim N3B-C22B
 with sigma of 0.02
 N3A-B2 \\sim N3B-B2
 with sigma of 0.02
 N3A-C21A \\sim N3B-C21B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C22A-C30A \\sim C22B-C30B
 with sigma of 0.02
 C27A-C23A \\sim C27B-C23B
 with sigma of 0.02
 C27A-C28A \\sim C27B-C28B
 with sigma of 0.02
 C20A-C21A \\sim C20B-C21B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.02
 N3A-C23A \\sim N3B-C23B
 with sigma of 0.04
 N3A-C20A \\sim N3B-C20B
 with sigma of 0.04
 N3A-C30A \\sim N3B-C30B
 with sigma of 0.04
 C22A-C27A \\sim C22B-C27B
 with sigma of 0.04
 C22A-B2 \\sim C22B-B2
 with sigma of 0.04
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.04
 C22A-C29A \\sim C22B-C29B
 with sigma of 0.04
 C27A-C29A \\sim C27B-C29B
 with sigma of 0.04
 B2-C20A \\sim B2-C20B
 with sigma of 0.04
 B2-C21A \\sim B2-C21B
 with sigma of 0.04
 C23A-C28A \\sim C23B-C28B
 with sigma of 0.04
 C23A-C30A \\sim C23B-C30B
 with sigma of 0.04
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.04
 C33A-C31A \\sim C32B-C31B
 with sigma of 0.02
 C30B-C31A \\sim C30B-C31B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C33B
 with sigma of 0.02
 C33A-C30B \\sim C32B-C30B
 with sigma of 0.04
 C33A-C32A \\sim C32B-C33B
 with sigma of 0.04
 C30B-C32A \\sim C30B-C33B
 with sigma of 0.04
 C17-C19B \\sim C17-C19A
 with sigma of 0.02
3. Rigid bond restraints
 C8, C9, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C23B) \\sim Ueq,
Uanis(C22B) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C32B) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33B) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C29B) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N3B)
\\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C20A) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C18B) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.03
Uanis(C12B) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
5. Rigid body (RIGU) restrains
 C9, C8, C16, C15, C14, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18B, C17, C19B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18A, C17, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(C22B)=Sof(C23B)=Sof(N3B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=1-FVAR(1)
 Sof(N3A)=Sof(C22A)=Sof(C27A)=Sof(H27A)=Sof(C23A)=Sof(C20A)=Sof(H20A)=
 Sof(C28A)=Sof(H28A)=Sof(C21A)=Sof(H21A)=Sof(C30A)=Sof(C29A)=Sof(H29A)=FVAR(1)
 Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C31B)=Sof(H31B)=Sof(C32B)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(H17)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(H17A)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18B)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=FVAR(3)
 Sof(H10)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(4)
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C17(H17A), C17(H17), C10(H10), C31A(H31A), C31B(H31B)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C14(H14), C15(H15), C27A(H27A), C6(H6), C20A(H20A),
 C28A(H28A), C3(H3), C21A(H21A), C5(H5), C29A(H29A), C4(H4), C27B(H27B),
 C28B(H28B), C29B(H29B), C21B(H21B), C20B(H20B)
7.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19B(H19A,H19B,H19C), C33A(H33A,H33B,H33C), C12B(H12A,
 H12B,H12C), C32A(H32A,H32B,H32C), C33B(H33D,H33E,H33F), C32B(H32D,H32E,H32F),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C18B(H18A,H18B,H18C), C19A(H19D,H19E,
 H19F), C18A(H18D,H18E,H18F), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.41742(3) 0.48146(3) 0.57879(4) 0.04380(18) Uani 1 1 d . . . . .
O2 O 0.51260(9) 0.41831(9) 0.58432(13) 0.0435(4) Uani 1 1 d . . . . .
O1 O 0.60486(10) 0.41822(12) 0.66516(15) 0.0500(5) Uani 1 1 d . . . . .
N1 N 0.55230(13) 0.34457(13) 0.69503(19) 0.0500(6) Uani 1 1 d . . . . .
N2 N 0.46441(18) 0.27385(15) 0.6918(3) 0.0703(10) Uani 1 1 d . . . . .
C1 C 0.60990(16) 0.36816(16) 0.7202(2) 0.0511(8) Uani 1 1 d . . . . .
N3A N 0.5499(6) 0.2395(4) 0.7572(8) 0.068(3) Uani 0.75(4) 1 d D U P A 1
C2 C 0.61617(17) 0.38702(17) 0.8106(2) 0.0538(8) Uani 1 1 d . . . . .
C13 C 0.3429(2) 0.3728(2) 0.6312(3) 0.0649(9) Uani 1 1 d . U . . .
H13 H 0.316986 0.400555 0.656166 0.078 Uiso 1 1 calc R U . . .
C8 C 0.42164(18) 0.30378(17) 0.6414(2) 0.0552(8) Uani 1 1 d D U . . .
C7 C 0.5740(2) 0.42241(19) 0.8478(3) 0.0629(10) Uani 1 1 d . . . . .
H7 H 0.538823 0.431224 0.818112 0.075 Uiso 1 1 calc R U . . .
C14 C 0.33743(19) 0.35926(19) 0.5468(3) 0.0623(9) Uani 1 1 d . U . . .
H14 H 0.308461 0.378504 0.513704 0.075 Uiso 1 1 calc R U . . .
C22A C 0.6043(7) 0.2312(4) 0.7962(8) 0.064(3) Uani 0.75(4) 1 d D U P A 1
C16 C 0.41571(18) 0.28836(17) 0.5573(2) 0.0553(8) Uani 1 1 d . U . . .
C9 C 0.3858(2) 0.34606(18) 0.6793(2) 0.0638(9) Uani 1 1 d . U . . .
C15 C 0.37391(19) 0.31798(18) 0.5108(2) 0.0607(8) Uani 1 1 d . U . . .
H15 H 0.370232 0.309701 0.452667 0.073 Uiso 1 1 calc R U . . .
C27A C 0.6674(8) 0.2227(8) 0.9169(9) 0.078(4) Uani 0.75(4) 1 d D U P A 1
H27A H 0.671562 0.221374 0.976199 0.093 Uiso 0.75(4) 1 calc R U P A 1
C6 C 0.5821(3) 0.4452(2) 0.9276(3) 0.0778(13) Uani 1 1 d . . . . .
H6 H 0.552696 0.469514 0.952128 0.093 Uiso 1 1 calc R U . . .
B2 B 0.5234(2) 0.29075(19) 0.7149(3) 0.0618(11) Uani 1 1 d D . . . .
B1 B 0.54786(16) 0.39601(16) 0.6386(2) 0.0442(7) Uani 1 1 d . . . . .
C23A C 0.6112(7) 0.2293(7) 0.8833(8) 0.070(3) Uani 0.75(4) 1 d D U P A 1
C20A C 0.4574(7) 0.2148(6) 0.7193(10) 0.080(4) Uani 0.75(4) 1 d D U P A 1
H20A H 0.423572 0.191521 0.708156 0.096 Uiso 0.75(4) 1 calc R U P A 1
C28A C 0.7147(8) 0.2183(6) 0.8706(8) 0.074(3) Uani 0.75(4) 1 d D U P A 1
H28A H 0.752293 0.213999 0.896078 0.089 Uiso 0.75(4) 1 calc R U P A 1
C3 C 0.6662(2) 0.3731(3) 0.8564(3) 0.0739(12) Uani 1 1 d . . . . .
H3 H 0.695279 0.348010 0.832865 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4545(3) 0.2420(2) 0.5165(3) 0.0735(12) Uani 1 1 d D . . . .
H17A H 0.473824 0.217935 0.561276 0.088 Uiso 0.78(4) 1 calc R U P B 2
H17 H 0.488124 0.235076 0.555863 0.088 Uiso 0.22(4) 1 calc R U P B 1
C21A C 0.5023(7) 0.1967(4) 0.7613(9) 0.083(4) Uani 0.75(4) 1 d D U P A 1
H21A H 0.504166 0.160381 0.790798 0.099 Uiso 0.75(4) 1 calc R U P A 1
C30A C 0.6561(8) 0.2252(5) 0.7444(7) 0.070(3) Uani 0.75(4) 1 d D U P A 1
C5 C 0.6325(4) 0.4327(3) 0.9711(4) 0.099(2) Uani 1 1 d . . . . .
H5 H 0.638839 0.449559 1.024871 0.119 Uiso 1 1 calc R U . . .
C10 C 0.3962(4) 0.3625(2) 0.7702(3) 0.105(2) Uani 1 1 d . . . . .
H10 H 0.426740 0.337970 0.798936 0.127 Uiso 0.40(4) 1 calc R U P C 2
C11 C 0.4015(3) 0.4259(2) 0.7863(3) 0.0805(13) Uani 1 1 d . . . . .
H11A H 0.362572 0.444228 0.782612 0.121 Uiso 1 1 calc R U . . .
H11B H 0.427732 0.443535 0.744478 0.121 Uiso 1 1 calc R U . . .
H11C H 0.417787 0.432131 0.842523 0.121 Uiso 1 1 calc R U . . .
C29A C 0.7097(8) 0.2198(6) 0.7846(6) 0.080(3) Uani 0.75(4) 1 d D U P A 1
H29A H 0.744459 0.217116 0.751678 0.096 Uiso 0.75(4) 1 calc R U P A 1
C4 C 0.6738(3) 0.3960(4) 0.9374(4) 0.0990(19) Uani 1 1 d . . . . .
H4 H 0.707822 0.385851 0.968955 0.119 Uiso 1 1 calc R U . . .
C19B C 0.5001(6) 0.2723(4) 0.4675(12) 0.086(4) Uani 0.78(4) 1 d D . P B 2
H19A H 0.523034 0.298002 0.504505 0.129 Uiso 0.78(4) 1 calc R U P B 2
H19B H 0.481437 0.296011 0.423537 0.129 Uiso 0.78(4) 1 calc R U P B 2
H19C H 0.526222 0.243148 0.441685 0.129 Uiso 0.78(4) 1 calc R U P B 2
C33A C 0.6226(14) 0.1622(7) 0.6247(10) 0.119(8) Uani 0.65(6) 1 d D U P A 1
H33A H 0.623063 0.156936 0.563703 0.178 Uiso 0.65(6) 1 calc R U P A 1
H33B H 0.581762 0.162771 0.644602 0.178 Uiso 0.65(6) 1 calc R U P A 1
H33C H 0.643706 0.129566 0.651402 0.178 Uiso 0.65(6) 1 calc R U P A 1
C12B C 0.323(2) 0.355(2) 0.8138(18) 0.149(15) Uani 0.40(4) 1 d . U P C 2
H12A H 0.321062 0.373743 0.869010 0.224 Uiso 0.40(4) 1 calc R U P C 2
H12B H 0.313033 0.312907 0.819708 0.224 Uiso 0.40(4) 1 calc R U P C 2
H12C H 0.294039 0.373520 0.776302 0.224 Uiso 0.40(4) 1 calc R U P C 2
C27B C 0.6508(14) 0.2212(18) 0.9312(19) 0.058(7) Uani 0.25(4) 1 d D U P A 2
H27B H 0.657385 0.223703 0.989895 0.069 Uiso 0.25(4) 1 calc R U P A 2
C28B C 0.6947(15) 0.2088(14) 0.8820(17) 0.053(6) Uani 0.25(4) 1 d D U P A 2
H28B H 0.731674 0.198555 0.905809 0.064 Uiso 0.25(4) 1 calc R U P A 2
C29B C 0.6887(17) 0.210(2) 0.796(2) 0.097(13) Uani 0.25(4) 1 d D U P A 2
H29B H 0.722612 0.205599 0.761728 0.116 Uiso 0.25(4) 1 calc R U P A 2
C30B C 0.6339(17) 0.2186(16) 0.7584(19) 0.065(8) Uani 0.25(4) 1 d D U P A 2
C22B C 0.5849(16) 0.2290(19) 0.814(2) 0.080(11) Uani 0.25(4) 1 d D U P A 2
C23B C 0.5945(13) 0.2309(19) 0.9005(17) 0.058(8) Uani 0.25(4) 1 d D U P A 2
N3B N 0.5322(12) 0.2434(11) 0.7754(16) 0.055(6) Uani 0.25(4) 1 d D U P A 2
C21B C 0.4817(15) 0.2055(14) 0.783(2) 0.083(10) Uani 0.25(4) 1 d D U P A 2
H21B H 0.479064 0.172088 0.818692 0.099 Uiso 0.25(4) 1 calc R U P A 2
C20B C 0.4414(13) 0.2237(15) 0.734(2) 0.062(8) Uani 0.25(4) 1 d D U P A 2
H20B H 0.403260 0.207180 0.727871 0.075 Uiso 0.25(4) 1 calc R U P A 2
C31A C 0.6540(13) 0.2232(9) 0.6483(11) 0.088(5) Uani 0.65(6) 1 d D U P A 1
H31A H 0.625843 0.254788 0.631191 0.105 Uiso 0.65(6) 1 calc R U P A 1
C32A C 0.7073(13) 0.2353(11) 0.6049(9) 0.107(6) Uani 0.65(6) 1 d D U P A 1
H32A H 0.736453 0.204864 0.618195 0.160 Uiso 0.65(6) 1 calc R U P A 1
H32B H 0.722383 0.273832 0.622201 0.160 Uiso 0.65(6) 1 calc R U P A 1
H32C H 0.699862 0.235488 0.544343 0.160 Uiso 0.65(6) 1 calc R U P A 1
C33B C 0.6846(18) 0.216(2) 0.611(3) 0.114(12) Uani 0.35(6) 1 d D U P A 2
H33D H 0.710653 0.185435 0.631855 0.170 Uiso 0.35(6) 1 calc R U P A 2
H33E H 0.703963 0.254732 0.616543 0.170 Uiso 0.35(6) 1 calc R U P A 2
H33F H 0.675987 0.209122 0.551246 0.170 Uiso 0.35(6) 1 calc R U P A 2
C31B C 0.6307(17) 0.2163(12) 0.6576(18) 0.068(7) Uani 0.35(6) 1 d D U P A 2
H31B H 0.605610 0.249722 0.637757 0.082 Uiso 0.35(6) 1 calc R U P A 2
C32B C 0.594(3) 0.1560(16) 0.648(5) 0.165(19) Uani 0.35(6) 1 d D U P A 2
H32D H 0.592475 0.144747 0.588390 0.248 Uiso 0.35(6) 1 calc R U P A 2
H32E H 0.553728 0.161866 0.668601 0.248 Uiso 0.35(6) 1 calc R U P A 2
H32F H 0.613059 0.124752 0.680071 0.248 Uiso 0.35(6) 1 calc R U P A 2
C25 C 0.5652(3) 0.2836(4) 1.0144(4) 0.114(2) Uani 1 1 d . U . . .
H25A H 0.595255 0.268926 1.053221 0.172 Uiso 1 1 calc R U . . .
H25B H 0.528570 0.290931 1.045266 0.172 Uiso 1 1 calc R U . . .
H25C H 0.578801 0.320337 0.988720 0.172 Uiso 1 1 calc R U . . .
C24 C 0.5539(3) 0.2370(3) 0.9449(4) 0.1021(19) Uani 1 1 d . U . . .
C26 C 0.5376(5) 0.1787(5) 0.9860(7) 0.164(4) Uani 1 1 d . U . . .
H26A H 0.536557 0.147638 0.943394 0.245 Uiso 1 1 calc R U . . .
H26B H 0.498806 0.182140 1.012432 0.245 Uiso 1 1 calc R U . . .
H26C H 0.567018 0.168782 1.028750 0.245 Uiso 1 1 calc R U . . .
C18B C 0.4204(8) 0.2012(9) 0.4579(16) 0.147(7) Uani 0.78(4) 1 d . U P B 2
H18A H 0.388861 0.181679 0.489257 0.220 Uiso 0.78(4) 1 calc R U P B 2
H18B H 0.447089 0.171566 0.434626 0.220 Uiso 0.78(4) 1 calc R U P B 2
H18C H 0.403215 0.224354 0.412050 0.220 Uiso 0.78(4) 1 calc R U P B 2
C19A C 0.4813(17) 0.258(2) 0.4330(18) 0.079(8) Uani 0.22(4) 1 d D . P B 1
H19D H 0.501662 0.223247 0.409995 0.119 Uiso 0.22(4) 1 calc R U P B 1
H19E H 0.509518 0.289897 0.440506 0.119 Uiso 0.22(4) 1 calc R U P B 1
H19F H 0.450197 0.270074 0.394317 0.119 Uiso 0.22(4) 1 calc R U P B 1
C18A C 0.4279(18) 0.1870(15) 0.503(4) 0.093(11) Uani 0.22(4) 1 d . U P B 1
H18D H 0.446517 0.157462 0.539314 0.140 Uiso 0.22(4) 1 calc R U P B 1
H18E H 0.432668 0.175511 0.444305 0.140 Uiso 0.22(4) 1 calc R U P B 1
H18F H 0.385865 0.189554 0.516615 0.140 Uiso 0.22(4) 1 calc R U P B 1
C12A C 0.3626(9) 0.3271(6) 0.8260(5) 0.089(6) Uani 0.60(4) 1 d . . P C 1
H12D H 0.387993 0.312799 0.871305 0.133 Uiso 0.60(4) 1 calc R U P C 1
H12E H 0.346174 0.293536 0.795327 0.133 Uiso 0.60(4) 1 calc R U P C 1
H12F H 0.330538 0.350640 0.849723 0.133 Uiso 0.60(4) 1 calc R U P C 1
H1 H 0.655(2) 0.350(2) 0.707(4) 0.073(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K1 3.7020(11) 4_656 ?
K1 K1 3.8455(13) 2_665 ?
K1 K1 3.7020(11) 3_566 ?
K1 O2 2.596(2) . ?
K1 O2 2.778(2) 2_665 ?
K1 O2 2.604(2) 3_566 ?
K1 O1 2.710(3) 2_665 ?
K1 C13 3.108(4) . ?
K1 C14 3.357(4) . ?
K1 B1 3.046(4) 2_665 ?
K1 B1 3.563(4) 3_566 ?
K1 C19B 3.404(7) 3_566 ?
O2 B1 1.283(4) . ?
O1 C1 1.441(4) . ?
O1 B1 1.453(4) . ?
N1 C1 1.470(5) . ?
N1 B2 1.423(6) . ?
N1 B1 1.478(5) . ?
N2 C8 1.432(5) . ?
N2 B2 1.442(6) . ?
N2 C20A 1.420(11) . ?
N2 C20B 1.43(3) . ?
C1 C2 1.509(5) . ?
C1 B1 2.020(5) . ?
C1 H1 1.12(5) . ?
N3A C22A 1.396(11) . ?
N3A B2 1.473(8) . ?
N3A C21A 1.455(12) . ?
C2 C7 1.385(6) . ?
C2 C3 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(7) . ?
C13 C9 1.381(7) . ?
C8 C16 1.392(5) . ?
C8 C9 1.396(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C22A C23A 1.398(13) . ?
C22A C30A 1.446(15) . ?
C16 C15 1.380(6) . ?
C16 C17 1.520(7) . ?
C9 C10 1.515(6) . ?
C15 H15 0.9500 . ?
C27A H27A 0.9500 . ?
C27A C23A 1.394(14) . ?
C27A C28A 1.309(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.370(10) . ?
B2 N3B 1.458(18) . ?
C23A C24 1.639(19) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.289(13) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.375(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(8) . ?
C17 H17A 1.0000 . ?
C17 H17 1.0000 . ?
C17 C19B 1.468(8) . ?
C17 C18B 1.528(16) . ?
C17 C19A 1.51(2) . ?
C17 C18A 1.41(4) . ?
C21A H21A 0.9500 . ?
C30A C29A 1.381(14) . ?
C30A C31A 1.53(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.365(10) . ?
C10 H10 1.0000 . ?
C10 C11 1.468(8) . ?
C10 C12B 1.82(3) . ?
C10 C12A 1.420(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C29A H29A 0.9500 . ?
C4 H4 0.9500 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33A C31A 1.60(2) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C27B H27B 0.9500 . ?
C27B C28B 1.30(2) . ?
C27B C23B 1.39(2) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.38(2) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.40(2) . ?
C30B C22B 1.45(2) . ?
C30B C31B 1.61(4) . ?
C22B C23B 1.39(2) . ?
C22B N3B 1.39(2) . ?
C23B C24 1.17(3) . ?
N3B C21B 1.44(2) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.27(2) . ?
C20B H20B 0.9500 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.42(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C33B C31B 1.44(3) . ?
C31B H31B 1.0000 . ?
C31B C32B 1.61(3) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.554(12) . ?
C24 C26 1.524(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 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
K1 K1 K1 58.709(10) 4_656 2_665 ?
K1 K1 K1 62.58(2) 4_656 3_566 ?
K1 K1 K1 58.709(10) 3_566 2_665 ?
O2 K1 K1 44.61(4) 2_665 3_566 ?
O2 K1 K1 48.54(5) 3_566 4_656 ?
O2 K1 K1 46.25(5) . 2_665 ?
O2 K1 K1 42.46(5) 2_665 2_665 ?
O2 K1 K1 44.53(5) 3_566 3_566 ?
O2 K1 K1 92.21(5) . 3_566 ?
O2 K1 K1 88.91(5) 3_566 2_665 ?
O2 K1 K1 44.69(5) . 4_656 ?
O2 K1 K1 89.34(4) 2_665 4_656 ?
O2 K1 O2 93.21(7) . 3_566 ?
O2 K1 O2 89.13(6) 3_566 2_665 ?
O2 K1 O2 88.58(7) . 2_665 ?
O2 K1 O1 117.72(8) 3_566 2_665 ?
O2 K1 O1 127.07(7) . 2_665 ?
O2 K1 C13 108.30(11) 3_566 . ?
O2 K1 C13 90.32(10) . . ?
O2 K1 C13 162.57(10) 2_665 . ?
O2 K1 C14 83.99(9) 3_566 . ?
O2 K1 C14 89.95(10) . . ?
O2 K1 C14 172.87(9) 2_665 . ?
O2 K1 B1 92.49(8) . 3_566 ?
O2 K1 B1 24.92(8) 2_665 2_665 ?
O2 K1 B1 105.20(7) 2_665 3_566 ?
O2 K1 B1 106.17(9) . 2_665 ?
O2 K1 B1 105.27(9) 3_566 2_665 ?
O2 K1 B1 16.10(8) 3_566 3_566 ?
O2 K1 C19B 77.6(3) 3_566 3_566 ?
O2 K1 C19B 117.4(2) 2_665 3_566 ?
O2 K1 C19B 151.9(3) . 3_566 ?
O1 K1 K1 89.88(6) 2_665 2_665 ?
O1 K1 K1 142.28(6) 2_665 4_656 ?
O1 K1 K1 84.05(6) 2_665 3_566 ?
O1 K1 O2 53.24(7) 2_665 2_665 ?
O1 K1 C13 115.44(11) 2_665 . ?
O1 K1 C14 132.18(11) 2_665 . ?
O1 K1 B1 128.75(8) 2_665 3_566 ?
O1 K1 B1 28.47(9) 2_665 2_665 ?
O1 K1 C19B 80.0(3) 2_665 3_566 ?
C13 K1 K1 134.87(10) . 2_665 ?
C13 K1 K1 152.81(10) . 3_566 ?
C13 K1 K1 102.03(10) . 4_656 ?
C13 K1 C14 24.38(12) . . ?
C13 K1 B1 92.23(11) . 3_566 ?
C13 K1 C19B 68.20(16) . 3_566 ?
C14 K1 K1 135.18(9) . 2_665 ?
C14 K1 K1 84.71(9) . 4_656 ?
C14 K1 K1 128.52(8) . 3_566 ?
C14 K1 B1 67.90(10) . 3_566 ?
C14 K1 C19B 62.9(2) . 3_566 ?
B1 K1 K1 60.62(6) 3_566 3_566 ?
B1 K1 K1 100.03(6) 3_566 2_665 ?
B1 K1 K1 114.26(7) 2_665 4_656 ?
B1 K1 K1 63.07(7) 2_665 2_665 ?
B1 K1 K1 49.54(6) 3_566 4_656 ?
B1 K1 K1 62.85(7) 2_665 3_566 ?
B1 K1 C13 141.50(11) 2_665 . ?
B1 K1 C14 160.63(12) 2_665 . ?
B1 K1 B1 120.71(8) 2_665 3_566 ?
B1 K1 C19B 101.9(3) 2_665 3_566 ?
C19B K1 K1 99.04(18) 3_566 3_566 ?
C19B K1 K1 156.63(14) 3_566 2_665 ?
C19B K1 B1 71.3(4) 3_566 3_566 ?
K1 O2 K1 90.78(7) . 4_656 ?
K1 O2 K1 86.85(6) 4_656 2_665 ?
K1 O2 K1 91.30(7) . 2_665 ?
B1 O2 K1 89.3(2) . 2_665 ?
B1 O2 K1 129.7(2) . 4_656 ?
B1 O2 K1 139.5(2) . . ?
C1 O1 K1 171.0(2) . 2_665 ?
C1 O1 B1 88.5(3) . . ?
B1 O1 K1 88.72(18) . 2_665 ?
C1 N1 B1 86.5(3) . . ?
B2 N1 C1 131.5(3) . . ?
B2 N1 B1 141.6(3) . . ?
C8 N2 B2 130.4(3) . . ?
C20A N2 C8 123.0(6) . . ?
C20A N2 B2 106.1(6) . . ?
C20B N2 C8 113.4(12) . . ?
C20B N2 B2 115.6(11) . . ?
O1 C1 N1 92.9(2) . . ?
O1 C1 C2 111.4(3) . . ?
O1 C1 B1 45.97(17) . . ?
O1 C1 H1 104(3) . . ?
N1 C1 C2 116.6(3) . . ?
N1 C1 B1 46.92(18) . . ?
N1 C1 H1 129(3) . . ?
C2 C1 B1 126.3(3) . . ?
C2 C1 H1 101(3) . . ?
B1 C1 H1 129(3) . . ?
C22A N3A B2 132.2(8) . . ?
C22A N3A C21A 123.1(7) . . ?
C21A N3A B2 104.3(7) . . ?
C7 C2 C1 120.6(4) . . ?
C7 C2 C3 118.3(4) . . ?
C3 C2 C1 121.0(4) . . ?
K1 C13 H13 85.5 . . ?
C14 C13 K1 87.9(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C13 K1 96.5(3) . . ?
C9 C13 H13 119.8 . . ?
C9 C13 C14 120.3(4) . . ?
C16 C8 N2 119.1(4) . . ?
C16 C8 C9 122.2(4) . . ?
C9 C8 N2 118.7(4) . . ?
C2 C7 H7 119.4 . . ?
C2 C7 C6 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
K1 C14 H14 94.5 . . ?
C13 C14 K1 67.7(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 K1 107.5(3) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
N3A C22A C23A 123.1(13) . . ?
N3A C22A C30A 118.7(8) . . ?
C23A C22A C30A 118.2(9) . . ?
C8 C16 C17 122.0(4) . . ?
C15 C16 C8 117.5(4) . . ?
C15 C16 C17 120.5(4) . . ?
C13 C9 C8 118.3(4) . . ?
C13 C9 C10 122.2(5) . . ?
C8 C9 C10 119.5(5) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C23A C27A H27A 118.5 . . ?
C28A C27A H27A 118.5 . . ?
C28A C27A C23A 123.0(11) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
N1 B2 N2 126.9(3) . . ?
N1 B2 N3A 126.4(6) . . ?
N1 B2 N3B 135.9(10) . . ?
N2 B2 N3A 106.6(6) . . ?
N2 B2 N3B 95.7(10) . . ?
K1 B1 K1 67.61(8) 2_665 4_656 ?
O2 B1 K1 65.78(18) . 2_665 ?
O2 B1 K1 34.25(16) . 4_656 ?
O2 B1 O1 128.0(3) . . ?
O2 B1 N1 139.9(3) . . ?
O2 B1 C1 173.5(3) . . ?
O1 B1 K1 62.81(16) . 2_665 ?
O1 B1 K1 113.7(2) . 4_656 ?
O1 B1 N1 92.1(3) . . ?
O1 B1 C1 45.51(18) . . ?
N1 B1 K1 153.5(2) . 2_665 ?
N1 B1 K1 135.4(2) . 4_656 ?
N1 B1 C1 46.59(19) . . ?
C1 B1 K1 107.89(18) . 2_665 ?
C1 B1 K1 143.12(19) . 4_656 ?
C22A C23A C24 120.2(9) . . ?
C27A C23A C22A 119.2(12) . . ?
C27A C23A C24 120.6(9) . . ?
N2 C20A H20A 124.0 . . ?
C21A C20A N2 112.0(9) . . ?
C21A C20A H20A 124.0 . . ?
C27A C28A H28A 120.2 . . ?
C27A C28A C29A 119.5(11) . . ?
C29A C28A H28A 120.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17 106.5 . . ?
C16 C17 C18B 112.8(9) . . ?
C19B C17 C16 108.2(5) . . ?
C19B C17 H17A 109.1 . . ?
C19B C17 C18B 108.4(8) . . ?
C18B C17 H17A 109.1 . . ?
C19A C17 C16 116.7(16) . . ?
C19A C17 H17 106.5 . . ?
C18A C17 C16 115.5(16) . . ?
C18A C17 H17 106.5 . . ?
C18A C17 C19A 105(2) . . ?
N3A C21A H21A 124.7 . . ?
C20A C21A N3A 110.5(7) . . ?
C20A C21A H21A 124.7 . . ?
C22A C30A C31A 123.2(14) . . ?
C29A C30A C22A 117.5(8) . . ?
C29A C30A C31A 119.3(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C9 C10 H10 114.2 . . ?
C9 C10 C12B 101.5(11) . . ?
C11 C10 C9 114.9(4) . . ?
C11 C10 H10 114.2 . . ?
C11 C10 C12B 95.9(16) . . ?
C12B C10 H10 114.1 . . ?
C12A C10 C9 112.1(6) . . ?
C12A C10 C11 119.3(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28A C29A C30A 122.6(12) . . ?
C28A C29A H29A 118.7 . . ?
C30A C29A H29A 118.7 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
K1 C19B H19A 59.2 4_656 . ?
K1 C19B H19B 50.7 4_656 . ?
K1 C19B H19C 119.3 4_656 . ?
C17 C19B K1 131.0(5) . 4_656 ?
C17 C19B H19A 109.5 . . ?
C17 C19B H19B 109.5 . . ?
C17 C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
C10 C12B H12A 109.5 . . ?
C10 C12B H12B 109.5 . . ?
C10 C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C28B C27B H27B 119.0 . . ?
C28B C27B C23B 122(2) . . ?
C23B C27B H27B 119.0 . . ?
C27B C28B H28B 119.4 . . ?
C27B C28B C29B 121(2) . . ?
C29B C28B H28B 119.4 . . ?
C28B C29B H29B 119.3 . . ?
C28B C29B C30B 121(3) . . ?
C30B C29B H29B 119.3 . . ?
C29B C30B C22B 116(2) . . ?
C29B C30B C31B 118(3) . . ?
C22B C30B C31B 126(3) . . ?
C23B C22B C30B 119(2) . . ?
N3B C22B C30B 115(2) . . ?
N3B C22B C23B 125(3) . . ?
C27B C23B C22B 119(2) . . ?
C24 C23B C27B 122(2) . . ?
C24 C23B C22B 118(2) . . ?
C22B N3B B2 126(2) . . ?
C22B N3B C21B 121(2) . . ?
C21B N3B B2 112.9(16) . . ?
N3B C21B H21B 125.4 . . ?
C20B C21B N3B 109(2) . . ?
C20B C21B H21B 125.4 . . ?
N2 C20B H20B 126.7 . . ?
C21B C20B N2 107(2) . . ?
C21B C20B H20B 126.7 . . ?
C30A C31A C33A 106.0(15) . . ?
C30A C31A H31A 105.8 . . ?
C33A C31A H31A 105.8 . . ?
C32A C31A C30A 117.0(17) . . ?
C32A C31A C33A 115.6(14) . . ?
C32A C31A H31A 105.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
C30B C31B H31B 108.6 . . ?
C30B C31B C32B 99(3) . . ?
C33B C31B C30B 119(3) . . ?
C33B C31B H31B 108.6 . . ?
C33B C31B C32B 113(2) . . ?
C32B C31B H31B 108.6 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C23B C24 C25 112.4(19) . . ?
C23B C24 C26 110(2) . . ?
C25 C24 C23A 111.7(7) . . ?
C26 C24 C23A 110.9(9) . . ?
C26 C24 C25 109.0(7) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C18B H18A 109.5 . . ?
C17 C18B H18B 109.5 . . ?
C17 C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
K1 O2 B1 K1 -176.5(5) . . . 4_656 ?
K1 O2 B1 K1 -85.3(2) 2_665 . . 4_656 ?
K1 O2 B1 K1 85.3(2) 4_656 . . 2_665 ?
K1 O2 B1 K1 -91.2(3) . . . 2_665 ?
K1 O2 B1 O1 -9.2(4) 2_665 . . . ?
K1 O2 B1 O1 76.1(4) 4_656 . . . ?
K1 O2 B1 O1 -100.4(4) . . . . ?
K1 O2 B1 N1 80.7(6) . . . . ?
K1 O2 B1 N1 -102.8(5) 4_656 . . . ?
K1 O2 B1 N1 171.9(5) 2_665 . . . ?
K1 O1 B1 K1 46.07(15) 2_665 . . 4_656 ?
K1 O1 B1 O2 9.4(4) 2_665 . . . ?
K1 O1 B1 N1 -171.3(2) 2_665 . . . ?
K1 O1 B1 C1 -171.5(2) 2_665 . . . ?
K1 C13 C14 C15 97.9(4) . . . . ?
K1 C13 C9 C8 -93.8(4) . . . . ?
K1 C13 C9 C10 84.3(5) . . . . ?
K1 C14 C15 C16 75.2(4) . . . . ?
O1 C1 C2 C7 56.9(5) . . . . ?
O1 C1 C2 C3 -118.3(4) . . . . ?
N1 C1 C2 C7 -48.0(5) . . . . ?
N1 C1 C2 C3 136.8(4) . . . . ?
N1 B2 N3B C22B -23(4) . . . . ?
N1 B2 N3B C21B 165.6(19) . . . . ?
N2 C8 C16 C15 179.8(3) . . . . ?
N2 C8 C16 C17 -1.9(5) . . . . ?
N2 C8 C9 C13 -177.1(3) . . . . ?
N2 C8 C9 C10 4.7(6) . . . . ?
N2 B2 N3B C22B 171(3) . . . . ?
N2 B2 N3B C21B 0(2) . . . . ?
N2 C20A C21A N3A -8.1(17) . . . . ?
C1 O1 B1 K1 -142.5(2) . . . 4_656 ?
C1 O1 B1 K1 171.5(2) . . . 2_665 ?
C1 O1 B1 O2 -179.1(4) . . . . ?
C1 O1 B1 N1 0.2(3) . . . . ?
C1 N1 B2 N2 174.7(4) . . . . ?
C1 N1 B2 N3A -10.7(11) . . . . ?
C1 N1 B2 N3B 12(2) . . . . ?
C1 N1 B1 K1 -17.8(6) . . . 2_665 ?
C1 N1 B1 K1 127.5(3) . . . 4_656 ?
C1 N1 B1 O2 178.9(5) . . . . ?
C1 N1 B1 O1 -0.2(3) . . . . ?
C1 C2 C7 C6 -173.1(4) . . . . ?
C1 C2 C3 C4 173.6(5) . . . . ?
N3A C22A C23A C27A -177.9(13) . . . . ?
N3A C22A C23A C24 0.1(19) . . . . ?
N3A C22A C30A C29A 177.0(10) . . . . ?
N3A C22A C30A C31A -4.5(18) . . . . ?
C2 C7 C6 C5 -0.2(7) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C13 C9 C10 C11 -49.3(9) . . . . ?
C13 C9 C10 C12B 53(2) . . . . ?
C13 C9 C10 C12A 91.2(12) . . . . ?
C8 N2 B2 N1 3.4(9) . . . . ?
C8 N2 B2 N3A -172.1(8) . . . . ?
C8 N2 B2 N3B 171.1(14) . . . . ?
C8 N2 C20A C21A 177.8(9) . . . . ?
C8 N2 C20B C21B -173(2) . . . . ?
C8 C16 C15 C14 -3.0(5) . . . . ?
C8 C16 C17 C19B -101.5(10) . . . . ?
C8 C16 C17 C18B 138.5(12) . . . . ?
C8 C16 C17 C19A -133(2) . . . . ?
C8 C16 C17 C18A 104(3) . . . . ?
C8 C9 C10 C11 128.9(6) . . . . ?
C8 C9 C10 C12B -129(2) . . . . ?
C8 C9 C10 C12A -90.7(12) . . . . ?
C7 C2 C3 C4 -1.7(8) . . . . ?
C7 C6 C5 C4 -2.5(9) . . . . ?
C14 C13 C9 C8 -2.4(6) . . . . ?
C14 C13 C9 C10 175.7(5) . . . . ?
C22A N3A B2 N1 8.2(18) . . . . ?
C22A N3A B2 N2 -176.3(12) . . . . ?
C22A N3A C21A C20A -179.3(13) . . . . ?
C22A C23A C24 C25 -130.4(11) . . . . ?
C22A C23A C24 C26 107.8(13) . . . . ?
C22A C30A C29A C28A 2.0(18) . . . . ?
C22A C30A C31A C33A -68.3(15) . . . . ?
C22A C30A C31A C32A 161.2(14) . . . . ?
C16 C8 C9 C13 0.6(6) . . . . ?
C16 C8 C9 C10 -177.6(4) . . . . ?
C16 C17 C19B K1 -7.0(16) . . . 4_656 ?
C9 C13 C14 K1 -96.3(4) . . . . ?
C9 C13 C14 C15 1.6(6) . . . . ?
C9 C8 C16 C15 2.1(5) . . . . ?
C9 C8 C16 C17 -179.6(4) . . . . ?
C15 C16 C17 C19B 76.7(10) . . . . ?
C15 C16 C17 C18B -43.2(13) . . . . ?
C15 C16 C17 C19A 45(2) . . . . ?
C15 C16 C17 C18A -78(3) . . . . ?
C27A C23A C24 C25 47.5(16) . . . . ?
C27A C23A C24 C26 -74.2(17) . . . . ?
C27A C28A C29A C30A -1(2) . . . . ?
C6 C5 C4 C3 3.1(11) . . . . ?
B2 N1 C1 O1 173.7(4) . . . . ?
B2 N1 C1 C2 -70.6(5) . . . . ?
B2 N1 C1 B1 173.5(5) . . . . ?
B2 N1 B1 K1 170.0(5) . . . 2_665 ?
B2 N1 B1 K1 -44.6(7) . . . 4_656 ?
B2 N1 B1 O2 6.8(9) . . . . ?
B2 N1 B1 O1 -172.3(5) . . . . ?
B2 N1 B1 C1 -172.1(6) . . . . ?
B2 N2 C8 C16 97.6(6) . . . . ?
B2 N2 C8 C9 -84.7(6) . . . . ?
B2 N2 C20A C21A 5.3(14) . . . . ?
B2 N2 C20B C21B -1(4) . . . . ?
B2 N3A C22A C23A 104.7(16) . . . . ?
B2 N3A C22A C30A -74.2(16) . . . . ?
B2 N3A C21A C20A 7.4(14) . . . . ?
B2 N3B C21B C20B -1(4) . . . . ?
B1 O1 C1 N1 -0.2(3) . . . . ?
B1 O1 C1 C2 -120.3(3) . . . . ?
B1 N1 C1 O1 0.2(3) . . . . ?
B1 N1 C1 C2 115.9(3) . . . . ?
B1 N1 B2 N2 -15.8(9) . . . . ?
B1 N1 B2 N3A 158.8(9) . . . . ?
B1 N1 B2 N3B -178(2) . . . . ?
B1 C1 C2 C7 6.6(5) . . . . ?
B1 C1 C2 C3 -168.6(4) . . . . ?
C23A C22A C30A C29A -2.0(16) . . . . ?
C23A C22A C30A C31A 176.6(15) . . . . ?
C23A C27A C28A C29A 0(2) . . . . ?
C20A N2 C8 C16 -72.9(11) . . . . ?
C20A N2 C8 C9 104.9(11) . . . . ?
C20A N2 B2 N1 175.0(9) . . . . ?
C20A N2 B2 N3A -0.4(9) . . . . ?
C28A C27A C23A C22A 0(3) . . . . ?
C28A C27A C23A C24 -177.8(14) . . . . ?
C3 C2 C7 C6 2.3(6) . . . . ?
C17 C16 C15 C14 178.6(4) . . . . ?
C21A N3A C22A C23A -66.5(16) . . . . ?
C21A N3A C22A C30A 114.6(13) . . . . ?
C21A N3A B2 N1 -179.4(8) . . . . ?
C21A N3A B2 N2 -3.9(9) . . . . ?
C30A C22A C23A C27A 1(2) . . . . ?
C30A C22A C23A C24 179.0(10) . . . . ?
C29A C30A C31A C33A 110.3(14) . . . . ?
C29A C30A C31A C32A -20.2(19) . . . . ?
C27B C28B C29B C30B -7(6) . . . . ?
C27B C23B C24 C25 50(5) . . . . ?
C27B C23B C24 C26 -71(4) . . . . ?
C28B C27B C23B C22B -2(6) . . . . ?
C28B C27B C23B C24 173(4) . . . . ?
C28B C29B C30B C22B 4(6) . . . . ?
C28B C29B C30B C31B -177(3) . . . . ?
C29B C30B C22B C23B 1(6) . . . . ?
C29B C30B C22B N3B 173(4) . . . . ?
C29B C30B C31B C33B -11(5) . . . . ?
C29B C30B C31B C32B 112(4) . . . . ?
C30B C22B C23B C27B -2(6) . . . . ?
C30B C22B C23B C24 -177(4) . . . . ?
C30B C22B N3B B2 -54(5) . . . . ?
C30B C22B N3B C21B 117(4) . . . . ?
C22B C30B C31B C33B 169(4) . . . . ?
C22B C30B C31B C32B -69(4) . . . . ?
C22B C23B C24 C25 -135(3) . . . . ?
C22B C23B C24 C26 104(4) . . . . ?
C22B N3B C21B C20B -172(3) . . . . ?
C23B C27B C28B C29B 6(6) . . . . ?
C23B C22B N3B B2 118(4) . . . . ?
C23B C22B N3B C21B -71(5) . . . . ?
N3B C22B C23B C27B -174(4) . . . . ?
N3B C22B C23B C24 11(6) . . . . ?
N3B C21B C20B N2 1(4) . . . . ?
C20B N2 C8 C16 -92.1(19) . . . . ?
C20B N2 C8 C9 85.6(19) . . . . ?
C20B N2 B2 N1 -167(2) . . . . ?
C20B N2 B2 N3B 1(2) . . . . ?
C31A C30A C29A C28A -176.6(14) . . . . ?
C31B C30B C22B C23B -179(4) . . . . ?
C31B C30B C22B N3B -6(5) . . . . ?
C18B C17 C19B K1 116(2) . . . 4_656 ?

_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 0.500 -0.973 1367.8 303.4 '8 benzene'
2 0.500 0.000 0.769 1367.8 303.4 '8 benzene'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.749
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96034
2 0.03966

####################################################################### 
# 
# 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_383jtaec23
_database_code_depnum_ccdc_archive 'CCDC 2377744'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 B N3'
_chemical_formula_sum            'C33 H42 B N3'
_chemical_formula_weight         491.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 N2 Br2'
_chemical_oxdiff_usercomment     ' '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.70980(10)
_cell_length_b                   16.9985(2)
_cell_length_c                   17.7195(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.8430(10)
_cell_angle_gamma                90
_cell_volume                     2918.06(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62651
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2790
_cell_measurement_theta_min      2.5580
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (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    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.594
_diffrn_reflns_theta_min         3.607
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   0.00   0.50    1.15    --   -6.75 100.00 120.00   50
  2  ω     19.00  44.00   0.50    1.15    --   56.89-100.00  15.00   50
  3  ω     32.00  57.00   0.50    1.15    --   69.68-100.00  15.00   50
  4  ω     43.00  70.00   0.50    4.62    --   84.12-100.00  15.00   54
  5  ω     12.00  37.00   0.50    1.15    --   56.89 -30.00 -30.00   50
  6  ω     53.00 110.00   0.50    1.15    --   56.89  30.00   0.00  114
  7  ω     19.00  89.00   0.50    1.15    --   56.89-125.00 150.00  140
  8  ω     35.00  80.00   0.50    1.15    --   69.68 -95.00  30.00   90
  9  ω     32.00  58.00   0.50    1.15    --   69.68 -95.00-120.00   52
 10  ω     77.00 113.00   0.50    1.15    --   69.68  61.00  30.00   72
 11  ω     75.00 107.00   0.50    1.15    --   69.68  77.00 120.00   64
 12  ω     73.00 113.00   0.50    1.15    --   69.68  61.00 -90.00   80
 13  ω     20.00  46.00   0.50    1.15    --   69.68 -45.00  30.00   52
 14  ω     95.00 135.00   0.50    4.62    --   84.12  15.00   0.00   80
 15  ω    110.00 135.00   0.50    4.62    --   84.12  45.00  90.00   50
 16  ω     98.00 129.00   0.50    4.62    --   84.12  45.00 -90.00   62
 17  ω    106.00 132.00   0.50    4.62    --   84.12  30.00  60.00   52
 18  ω    103.00 128.00   0.50    4.62    --   84.12  45.00-180.00   50
 19  ω     40.00  95.00   0.50    4.62    --   84.12 -95.00-150.00  110
 20  ω     41.00  72.00   0.50    4.62    --   84.12 -61.00  60.00   62
 21  ω     96.00 124.00   0.50    4.62    --   84.12  45.00 -30.00   56
 22  ω     54.00  97.00   0.50    4.62    --   84.12 -95.00  30.00   86
 23  ω    104.00 129.00   0.50    4.62    --   84.12 178.00-120.00   50
 24  ω     44.00  88.00   0.50    4.62    --   84.12 -77.00  60.00   88
 25  ω     97.00 129.00   0.50    4.62    --   84.12  45.00 150.00   64
 26  ω     65.00  94.00   0.50    4.62    --   84.12 -95.00 120.00   58
 27  ω     49.00  78.00   0.50    4.62    --   84.12 178.00-120.00   58
 28  ω     44.00  70.00   0.50    4.62    --   84.12 -77.00-180.00   52
 29  ω     43.00  85.00   0.50    4.62    --   84.12   0.00 150.00   84
 30  ω     56.00  81.00   0.50    4.62    --   84.12  15.00   0.00   50
 31  ω     90.00 134.00   0.50    4.62    --   84.12  45.00  30.00   88
 32  ω     42.00  75.00   0.50    4.62    --   84.12   0.00-150.00   66
 33  ω     62.00  87.00   0.50    4.62    --   84.12 -77.00   0.00   50
 34  ω     45.00  70.00   0.50    4.62    --   84.12 -61.00 -60.00   50
 35  ω     66.00 100.00   0.50    4.62    --   84.12 -95.00  60.00   68
 36  ω     43.00  68.00   0.50    4.62    --   84.12 -61.00  90.00   50
 37  ω     42.00  67.00   0.50    4.62    --   84.12 -61.00  30.00   50
 38  ω    103.00 128.00   0.50    4.62    --   84.12   0.00-150.00   50
 39  ω     43.00  68.00   0.50    4.62    --   84.12 -77.00 120.00   50
 40  ω     93.00 131.00   0.50    4.62    --   84.12  45.00 -60.00   76
 41  ω     49.00  98.00   0.50    4.62    --   84.12 -95.00 -60.00   98
 42  ω     54.00  80.00   0.50    4.62    --   84.12-111.00 -90.00   52
 43  ω     80.00 120.00   0.50    4.62    --   84.12  30.00  90.00   80
 44  ω      7.00  34.00   0.50    1.15    --   -6.75  45.00   0.00   54
 45  ω    -29.00  -3.00   0.50    1.15    --   -6.75 -80.00   3.35   52
 46  ω     -4.00  21.00   0.50    1.15    --   14.00 100.00 110.88   50
 47  ω     -4.00  21.50   0.50    1.15    --   14.00 100.00-106.13   51
 48  ω      1.00  26.00   0.50    1.15    --   18.00  98.00  76.02   50
 49  ω      7.00  32.00   0.50    1.15    --   22.00  94.00 -32.28   50
 50  ω     16.00  41.00   0.50    1.15    --   26.00  87.00 -27.48   50
 51  ω     16.00  41.00   0.50    1.15    --   26.00  87.00 164.01   50
 52  ω     13.00  38.00   0.50    1.15    --   26.00  92.00  39.08   50
 53  ω     14.00  40.00   0.50    1.15    --   26.00  92.00-138.98   52
 54  ω     28.00  53.00   0.50    1.15    --   30.00  75.00 -56.57   50
 55  ω     27.00  52.00   0.50    1.15    --   30.00  77.00 131.52   50
 56  ω     32.00  57.00   0.50    1.15    --   34.00  75.00 172.61   50
 57  ω     32.00  57.00   0.50    1.15    --   34.00  75.00  16.83   50
 58  ω     31.00  56.00   0.50    1.15    --   34.00  77.00 -12.32   50
 59  ω     38.00  63.00   0.50    1.15    --   38.00  72.00  34.70   50
 60  ω     35.00  60.00   0.50    1.15    --   38.00  77.00-162.46   50
 61  ω     35.00  60.00   0.50    1.15    --   38.00  76.00  80.30   50
 62  ω     39.00  64.00   0.50    1.15    --   42.00  77.00 -40.75   50
 63  ω     40.00  65.00   0.50    1.15    --   42.00  74.00-121.12   50
 64  ω     40.00  65.00   0.50    1.15    --   42.00  75.00  48.45   50
 65  ω     40.00  65.00   0.50    1.15    --   42.00  75.00  -6.90   50
 66  ω     40.00  65.00   0.50    1.15    --   42.00  75.00 126.09   50
 67  ω     40.00  65.00   0.50    1.15    --   42.00  75.00 100.03   50
 68  ω     44.00  69.00   0.50    1.15    --   46.00  74.00  75.99   50
 69  ω     43.00  68.00   0.50    1.15    --   46.00  77.00 -97.47   50
 70  ω     43.00  68.00   0.50    1.15    --   46.00  77.00-128.52   50
 71  ω     44.00  69.00   0.50    1.15    --   46.00  74.00-103.80   50
 72  ω     43.00  68.00   0.50    1.15    --   46.00  76.00  23.96   50
 73  ω     48.00  73.00   0.50    1.15    --   50.00  74.00  85.45   50
 74  ω     48.00  73.00   0.50    1.15    --   50.00  74.00 174.20   50
 75  ω     47.00  72.00   0.50    1.15    --   50.00  77.00 152.93   50
 76  ω     49.00  74.00   0.50    1.15    --   50.00  73.00 107.92   50
 77  ω     47.00  72.00   0.50    1.15    --   50.00  77.00 -86.97   50
 78  ω     47.00  72.00   0.50    1.15    --   50.00  76.00-170.44   50
 79  ω     48.00  73.00   0.50    1.15    --   50.00  74.00 136.59   50
 80  ω     54.00  79.00   0.50    1.15    --   54.00  71.00  48.64   50
 81  ω     51.00  76.00   0.50    1.15    --   54.00  77.00-123.44   50
 82  ω     54.00  79.00   0.50    1.15    --   54.00  72.00  27.62   50
 83  ω     51.00  76.00   0.50    1.15    --   54.00  77.00 -79.68   50
 84  ω     54.00  79.00   0.50    1.15    --   54.00  72.00 -36.06   50
 85  ω     52.00  77.00   0.50    1.15    --   54.00  74.00-104.06   50
 86  ω     53.00  78.00   0.50    1.15    --   54.00  73.00 -19.55   50
 87  ω     19.00  62.00   0.50    1.15    --   56.89   0.00 -30.00   86
 88  ω      9.00  37.00   0.50    1.15    --   56.89 -30.00-120.00   56
 89  ω     12.00  37.00   0.50    1.15    --   56.89 -30.00  90.00   50
 90  ω     73.00 101.00   0.50    1.15    --   56.89   0.00 -30.00   56
 91  ω      8.00  34.00   0.50    1.15    --   56.89 -30.00   0.00   52
 92  ω      4.00  34.00   0.50    1.15    --   56.89 -30.00 150.00   60
 93  ω      4.00  31.00   0.50    1.15    --   56.89 -30.00 -60.00   54
 94  ω     13.00  52.00   0.50    1.15    --   56.89 -45.00-150.00   78
 95  ω     59.00  84.00   0.50    1.15    --   58.00  70.00  19.01   50
 96  ω     58.00  83.00   0.50    1.15    --   58.00  72.00 114.59   50
 97  ω     58.00  83.00   0.50    1.15    --   58.00  72.00-159.04   50
 98  ω     58.00  83.00   0.50    1.15    --   58.00  71.00 -51.60   50
 99  ω     56.00  81.00   0.50    1.15    --   58.00  74.00 -11.46   50
100  ω     61.00  86.00   0.50    1.15    --   62.00  73.00-108.49   50
101  ω     65.00  90.00   0.50    1.15    --   66.00  73.00-130.67   50
102  ω     65.00 106.00   0.50    1.15    --   66.00  73.00 169.13   82
103  ω     64.00 100.00   0.50    1.15    --   66.00  74.00  52.56   72
104  ω     63.00  88.00   0.50    1.15    --   66.00  77.00 152.83   50
105  ω     66.00  91.00   0.50    1.15    --   66.00  71.00   4.98   50
106  ω     64.00  89.00   0.50    1.15    --   66.00  75.00  82.11   50
107  ω     64.00  89.00   0.50    1.15    --   66.00  74.00-145.37   50
108  ω     64.00  89.00   0.50    1.15    --   66.00  74.00-101.05   50
109  ω     65.00  90.00   0.50    1.15    --   66.00  73.00 121.24   50
110  ω     64.00  89.00   0.50    1.15    --   66.00  74.00 126.29   50
111  ω     65.00  90.00   0.50    1.15    --   66.00  73.00-163.41   50
112  ω     66.00  91.00   0.50    1.15    --   66.00  72.00 -34.44   50
113  ω     64.00  89.00   0.50    1.15    --   66.00  74.00  -6.75   50
114  ω     66.00  91.00   0.50    1.15    --   69.68  77.00  60.00   50
115  ω     19.00  49.00   0.50    1.15    --   69.68 -45.00 -90.00   60
116  ω     66.00  91.00   0.50    1.15    --   69.68  77.00  30.00   50
117  ω     66.00  91.00   0.50    1.15    --   69.68  77.00 -60.00   50
118  ω     66.00  91.00   0.50    1.15    --   69.68  77.00 -90.00   50
119  ω     34.00  84.00   0.50    1.15    --   69.68 -95.00-180.00  100
120  ω     57.00  97.00   0.50    1.15    --   69.68-125.00 -30.00   80
121  ω     66.00  91.00   0.50    1.15    --   69.68  77.00 -30.00   50
122  ω     19.00  44.00   0.50    1.15    --   69.68 -45.00-180.00   50
123  ω     19.00  44.00   0.50    1.15    --   69.68 -45.00 120.00   50
124  ω     69.00  94.00   0.50    1.15    --   70.00  73.00-106.64   50
125  ω     72.00 101.00   0.50    1.15    --   74.00  74.00-105.47   58
126  ω     74.00 107.00   0.50    1.15    --   74.00  72.00 102.02   66
127  ω     77.00 105.00   0.50    4.62    --   78.00  73.00-168.67   56
128  ω     75.00 119.00   0.50    4.62    --   78.00  76.00  57.62   88
129  ω     82.00 107.00   0.50    4.62    --   82.00  72.00   4.07   50
130  ω     80.00 124.00   0.50    4.62    --   82.00  75.00  98.70   88
131  ω     79.00 122.00   0.50    4.62    --   82.00  77.00 117.92   86
132  ω     58.00 100.00   0.50    4.62    --   84.12 178.00  30.00   84
133  ω     40.00  95.00   0.50    4.62    --   84.12 -95.00-120.00  110
134  ω     56.00 107.00   0.50    4.62    --   84.12 178.00  90.00  102
135  ω    103.00 128.00   0.50    4.62    --   84.12   0.00 120.00   50
136  ω     43.00  68.00   0.50    4.62    --   84.12   0.00 120.00   50
137  ω     40.00  89.00   0.50    4.62    --   84.12 -95.00-180.00   98
138  ω     89.00 114.00   0.50    4.62    --   84.12  45.00 -60.00   50
139  ω     70.00 108.00   0.50    4.62    --   84.12-111.00   0.00   76
140  ω     38.00  64.00   0.50    4.62    --   84.12-111.00   0.00   52
141  ω     89.00 114.00   0.50    4.62    --   84.12  45.00 -90.00   50
142  ω     66.00 105.00   0.50    4.62    --   84.12 178.00 -30.00   78
143  ω     79.00 108.00   0.50    4.62    --   84.12-111.00 -60.00   58
144  ω     39.00  65.00   0.50    4.62    --   84.12-111.00 -60.00   52
145  ω     53.00  97.00   0.50    4.62    --   84.12 178.00 120.00   88
146  ω     69.00  98.00   0.50    4.62    --   84.12 178.00-180.00   58
147  ω     70.00  96.00   0.50    4.62    --   84.12 178.00 -60.00   52
148  ω    104.00 129.00   0.50    4.62    --   84.12 178.00   0.00   50
149  ω     69.00  98.00   0.50    4.62    --   84.12 178.00   0.00   58
150  ω     42.00 108.00   0.50    4.62    --   84.12-111.00-180.00  132
151  ω     37.00  62.00   0.50    4.62    --   84.12 -61.00 -90.00   50
152  ω     83.00 108.00   0.50    4.62    --   84.12-111.00-120.00   50
153  ω     40.00  70.00   0.50    4.62    --   84.12-111.00-120.00   60
154  ω     83.00 124.00   0.50    4.62    --   84.12   0.00  30.00   82
155  ω     52.00  79.00   0.50    4.62    --   84.12   0.00  30.00   54
156  ω     50.00 107.00   0.50    4.62    --   84.12 178.00 -90.00  114
157  ω     37.00  62.00   0.50    4.62    --   84.12 -61.00-120.00   50
158  ω    103.00 128.00   0.50    4.62    --   84.12   0.00 -60.00   50
159  ω     73.00 108.00   0.50    4.62    --   84.12-111.00  60.00   70
160  ω     46.00  90.00   0.50    4.62    --   84.12   0.00 -60.00   88
161  ω     42.00  70.00   0.50    4.62    --   84.12-111.00  60.00   56
162  ω     66.00  92.00   0.50    4.62    --   84.12 178.00-150.00   52
163  ω     53.00 100.00   0.50    4.62    --   84.12 178.00 150.00   94
164  ω     37.00  62.00   0.50    4.62    --   84.12 -61.00  30.00   50
165  ω     84.00 109.00   0.50    4.62    --   86.00  74.00 -55.10   50
166  ω     57.00  83.00   0.50    4.62    --   86.75 -74.00 172.87   52
167  ω     94.00 119.00   0.50    4.62    --   86.75-135.00 160.61   50
168  ω     39.00  69.00   0.50    4.62    --   86.75-135.00 160.61   60
169  ω     45.00  90.00   0.50    4.62    --   86.75-135.00   8.31   90
170  ω     91.00 129.00   0.50    4.62    --   86.75  51.00  99.84   76
171  ω     85.00 114.00   0.50    4.62    --   86.75  86.00 148.17   58
172  ω     87.00 116.00   0.50    4.62    --   86.75  92.00 172.84   58
173  ω     80.00 122.00   0.50    4.62    --   86.75   2.00-161.51   84
174  ω     85.00 128.00   0.50    4.62    --   86.75  87.00  -2.92   86
175  ω     85.00 115.00   0.50    4.62    --   86.75  83.00  13.95   60
176  ω     84.00 121.00   0.50    4.62    --   86.75  75.00 -35.99   74
177  ω     84.00 126.00   0.50    4.62    --   86.75  76.00 -78.89   84
178  ω     86.00 130.00   0.50    4.62    --   86.75  72.00-144.80   88
179  ω     77.00 130.00   0.50    4.62    --   86.75 150.00  94.87  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0981600000
_diffrn_orient_matrix_UB_12      -0.0322084000
_diffrn_orient_matrix_UB_13      0.0574457000
_diffrn_orient_matrix_UB_21      0.0747684000
_diffrn_orient_matrix_UB_22      -0.0799177000
_diffrn_orient_matrix_UB_23      -0.0000882000
_diffrn_orient_matrix_UB_31      0.1002749000
_diffrn_orient_matrix_UB_32      0.0281309000
_diffrn_orient_matrix_UB_33      0.0654962000
_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                22068
_reflns_number_total             24546
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         24546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0501
_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)+(0.0910P)²+0.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.33963
 0.15466 0.14308 0.36263
2.a Ternary CH refined with riding coordinates:
 C19(H19), C24(H24), C31(H31), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C1(H1), C7(H7), C27(H27), C15(H15), C29(H29), C3(H3),
 C17(H17), C4(H4), C28(H28), C5(H5), C6(H6), C16(H16)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C33(H33A,
 H33B,H33C)
;
_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
N2 N 0.37523(16) 0.35722(9) 0.31645(9) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.37474(16) 0.36094(9) 0.18751(9) 0.0198(3) Uani 1 1 d . . . . .
N1 N 0.46542(17) 0.48464(9) 0.25784(9) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.3658(2) 0.38118(11) 0.39375(11) 0.0210(4) Uani 1 1 d . . . . .
C9 C 0.3149(2) 0.28797(10) 0.28594(11) 0.0212(4) Uani 1 1 d . . . . .
H9 H 0.279566 0.246171 0.314552 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3148(2) 0.29001(10) 0.21027(11) 0.0215(4) Uani 1 1 d . . . . .
H8 H 0.279703 0.249791 0.177082 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3738(2) 0.38536(11) 0.10976(10) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.5869(2) 0.50572(11) 0.24872(11) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.654496 0.466118 0.243127 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2612(2) 0.43431(11) 0.41030(12) 0.0239(4) Uani 1 1 d . . . . .
C23 C 0.2796(2) 0.44404(11) 0.08341(11) 0.0233(4) Uani 1 1 d . . . . .
C19 C 0.5738(2) 0.29536(11) 0.43312(12) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.551097 0.273776 0.381277 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4611(2) 0.35332(11) 0.45040(11) 0.0238(4) Uani 1 1 d . . . . .
C30 C 0.4667(2) 0.35120(11) 0.06196(11) 0.0241(4) Uani 1 1 d . . . . .
C24 C 0.1776(2) 0.48065(12) 0.13475(12) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.223568 0.482949 0.186926 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6305(2) 0.58895(12) 0.24621(11) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.7694(2) 0.60681(13) 0.24129(13) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.835283 0.565551 0.240757 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5748(2) 0.29181(12) 0.09019(12) 0.0270(4) Uani 1 1 d . . . . .
H31 H 0.562148 0.281830 0.144911 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2805(2) 0.46662(12) 0.00785(12) 0.0281(4) Uani 1 1 d . . . . .
H27 H 0.218397 0.506266 -0.011024 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2579(2) 0.46124(12) 0.48440(12) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.188454 0.497561 0.496595 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4617(2) 0.37548(13) -0.01355(12) 0.0291(4) Uani 1 1 d . . . . .
H29 H 0.522528 0.352291 -0.046991 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1521(2) 0.46239(12) 0.35092(12) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.171615 0.436868 0.301919 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5342(2) 0.64970(12) 0.24677(12) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.439123 0.638061 0.250270 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4534(2) 0.38201(13) 0.52365(12) 0.0310(5) Uani 1 1 d . . . . .
H17 H 0.517703 0.364032 0.562621 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5775(3) 0.72727(13) 0.24219(14) 0.0356(5) Uani 1 1 d . . . . .
H4 H 0.512089 0.768803 0.242272 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3699(2) 0.43252(13) -0.04036(12) 0.0314(5) Uani 1 1 d . . . . .
H28 H 0.368101 0.448409 -0.091817 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7165(3) 0.74411(13) 0.23749(14) 0.0369(5) Uani 1 1 d . . . . .
H5 H 0.745750 0.797279 0.234498 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8124(2) 0.68447(14) 0.23713(13) 0.0348(5) Uani 1 1 d . . . . .
H6 H 0.907409 0.696398 0.234059 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3538(3) 0.43617(13) 0.54068(12) 0.0337(5) Uani 1 1 d . . . . .
H16 H 0.351158 0.456053 0.590667 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0496(2) 0.42882(14) 0.13803(15) 0.0370(5) Uani 1 1 d . . . . .
H25A H 0.001506 0.425912 0.087675 0.056 Uiso 1 1 calc R U . . .
H25B H -0.012260 0.451466 0.173767 0.056 Uiso 1 1 calc R U . . .
H25C H 0.077282 0.375846 0.154750 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1590(3) 0.55139(13) 0.33943(15) 0.0384(5) Uani 1 1 d . . . . .
H14A H 0.140034 0.578147 0.386616 0.058 Uiso 1 1 calc R U . . .
H14B H 0.090095 0.567156 0.299341 0.058 Uiso 1 1 calc R U . . .
H14C H 0.251284 0.565930 0.324977 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0078(2) 0.43652(16) 0.37045(15) 0.0410(6) Uani 1 1 d . . . . .
H13A H 0.006602 0.379349 0.377541 0.061 Uiso 1 1 calc R U . . .
H13B H -0.059485 0.451103 0.329147 0.061 Uiso 1 1 calc R U . . .
H13C H -0.016016 0.462519 0.417184 0.061 Uiso 1 1 calc R U . . .
C21 C 0.5826(3) 0.22634(13) 0.48827(16) 0.0406(6) Uani 1 1 d . . . . .
H21A H 0.609795 0.245593 0.539230 0.061 Uiso 1 1 calc R U . . .
H21B H 0.651297 0.188496 0.472624 0.061 Uiso 1 1 calc R U . . .
H21C H 0.492306 0.200585 0.488371 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7200(3) 0.32445(16) 0.08406(16) 0.0411(6) Uani 1 1 d . . . . .
H32A H 0.734822 0.335374 0.030907 0.062 Uiso 1 1 calc R U . . .
H32B H 0.787945 0.285766 0.103910 0.062 Uiso 1 1 calc R U . . .
H32C H 0.730479 0.373196 0.113420 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7128(3) 0.33689(14) 0.43257(17) 0.0412(6) Uani 1 1 d . . . . .
H20A H 0.706814 0.379344 0.395073 0.062 Uiso 1 1 calc R U . . .
H20B H 0.783600 0.299096 0.419522 0.062 Uiso 1 1 calc R U . . .
H20C H 0.737338 0.358963 0.482774 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1353(3) 0.56445(14) 0.11217(16) 0.0441(6) Uani 1 1 d . . . . .
H26A H 0.218096 0.596568 0.107509 0.066 Uiso 1 1 calc R U . . .
H26B H 0.079779 0.587081 0.150958 0.066 Uiso 1 1 calc R U . . .
H26C H 0.080811 0.563429 0.063579 0.066 Uiso 1 1 calc R U . . .
B1 B 0.4139(2) 0.40466(12) 0.25465(12) 0.0196(4) Uani 1 1 d . . . . .
C33 C 0.5590(3) 0.21345(14) 0.04862(18) 0.0491(7) Uani 1 1 d . . . . .
H33A H 0.464870 0.193643 0.052172 0.074 Uiso 1 1 calc R U . . .
H33B H 0.625007 0.175404 0.071652 0.074 Uiso 1 1 calc R U . . .
H33C H 0.576956 0.220935 -0.004669 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C10 1.438(2) . ?
N2 C9 1.407(2) . ?
N2 B1 1.430(3) . ?
N3 C8 1.409(2) . ?
N3 C22 1.438(2) . ?
N3 B1 1.432(3) . ?
N1 C1 1.254(3) . ?
N1 B1 1.448(3) . ?
C10 C11 1.404(3) . ?
C10 C18 1.402(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.341(3) . ?
C8 H8 0.9500 . ?
C22 C23 1.411(3) . ?
C22 C30 1.404(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.478(3) . ?
C11 C15 1.393(3) . ?
C11 C12 1.519(3) . ?
C23 C24 1.522(3) . ?
C23 C27 1.393(3) . ?
C19 H19 1.0000 . ?
C19 C18 1.519(3) . ?
C19 C21 1.526(3) . ?
C19 C20 1.523(3) . ?
C18 C17 1.393(3) . ?
C30 C31 1.517(3) . ?
C30 C29 1.398(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.528(3) . ?
C24 C26 1.529(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.525(3) . ?
C31 C33 1.525(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(3) . ?
C12 H12 1.0000 . ?
C12 C14 1.529(3) . ?
C12 C13 1.530(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C28 H28 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C16 H16 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C9 N2 C10 123.47(15) . . ?
C9 N2 B1 107.56(15) . . ?
B1 N2 C10 127.33(16) . . ?
C8 N3 C22 123.02(15) . . ?
C8 N3 B1 107.34(15) . . ?
B1 N3 C22 129.04(16) . . ?
C1 N1 B1 126.06(18) . . ?
C11 C10 N2 118.32(17) . . ?
C18 C10 N2 120.34(17) . . ?
C18 C10 C11 121.33(18) . . ?
N2 C9 H9 125.2 . . ?
C8 C9 N2 109.56(16) . . ?
C8 C9 H9 125.2 . . ?
N3 C8 H8 125.2 . . ?
C9 C8 N3 109.61(16) . . ?
C9 C8 H8 125.2 . . ?
C23 C22 N3 118.89(17) . . ?
C30 C22 N3 119.71(17) . . ?
C30 C22 C23 121.40(18) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.47(19) . . ?
C2 C1 H1 118.3 . . ?
C10 C11 C12 122.53(18) . . ?
C15 C11 C10 118.08(19) . . ?
C15 C11 C12 119.39(18) . . ?
C22 C23 C24 121.63(18) . . ?
C27 C23 C22 117.85(19) . . ?
C27 C23 C24 120.51(19) . . ?
C18 C19 H19 107.8 . . ?
C18 C19 C21 112.30(19) . . ?
C18 C19 C20 110.56(17) . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 110.44(19) . . ?
C10 C18 C19 121.67(18) . . ?
C17 C18 C10 118.32(19) . . ?
C17 C18 C19 119.97(19) . . ?
C22 C30 C31 122.32(18) . . ?
C29 C30 C22 118.20(19) . . ?
C29 C30 C31 119.43(18) . . ?
C23 C24 H24 107.5 . . ?
C23 C24 C25 110.54(17) . . ?
C23 C24 C26 113.52(18) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 110.0(2) . . ?
C26 C24 H24 107.5 . . ?
C7 C2 C1 119.47(19) . . ?
C7 C2 C3 119.52(19) . . ?
C3 C2 C1 120.99(18) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C32 110.89(17) . . ?
C30 C31 C33 112.14(19) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 110.3(2) . . ?
C23 C27 H27 119.3 . . ?
C28 C27 C23 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C11 C15 H15 119.3 . . ?
C16 C15 C11 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.2(2) . . ?
C28 C29 H29 119.4 . . ?
C11 C12 H12 107.5 . . ?
C11 C12 C14 111.62(19) . . ?
C11 C12 C13 111.07(18) . . ?
C14 C12 H12 107.5 . . ?
C14 C12 C13 111.32(19) . . ?
C13 C12 H12 107.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 B1 N3 105.93(16) . . ?
N2 B1 N1 127.38(18) . . ?
N3 B1 N1 126.25(18) . . ?
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 . . ?

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
N2 C10 C11 C15 -175.96(17) . . . . ?
N2 C10 C11 C12 4.7(3) . . . . ?
N2 C10 C18 C19 -2.1(3) . . . . ?
N2 C10 C18 C17 175.95(18) . . . . ?
N2 C9 C8 N3 -0.2(2) . . . . ?
N3 C22 C23 C24 -1.2(3) . . . . ?
N3 C22 C23 C27 -179.87(17) . . . . ?
N3 C22 C30 C31 -3.4(3) . . . . ?
N3 C22 C30 C29 179.08(17) . . . . ?
N1 C1 C2 C7 175.4(2) . . . . ?
N1 C1 C2 C3 -6.2(3) . . . . ?
C10 N2 C9 C8 166.59(17) . . . . ?
C10 N2 B1 N3 -165.83(17) . . . . ?
C10 N2 B1 N1 6.9(3) . . . . ?
C10 C11 C15 C16 -0.5(3) . . . . ?
C10 C11 C12 C14 -118.3(2) . . . . ?
C10 C11 C12 C13 116.8(2) . . . . ?
C10 C18 C17 C16 0.5(3) . . . . ?
C9 N2 C10 C11 -95.3(2) . . . . ?
C9 N2 C10 C18 86.2(2) . . . . ?
C9 N2 B1 N3 -0.2(2) . . . . ?
C9 N2 B1 N1 172.52(19) . . . . ?
C8 N3 C22 C23 103.0(2) . . . . ?
C8 N3 C22 C30 -77.6(2) . . . . ?
C8 N3 B1 N2 0.0(2) . . . . ?
C8 N3 B1 N1 -172.75(19) . . . . ?
C22 N3 C8 C9 -171.74(17) . . . . ?
C22 N3 B1 N2 171.24(17) . . . . ?
C22 N3 B1 N1 -1.6(3) . . . . ?
C22 C23 C24 C25 -83.3(2) . . . . ?
C22 C23 C24 C26 152.6(2) . . . . ?
C22 C23 C27 C28 0.4(3) . . . . ?
C22 C30 C31 C32 -115.2(2) . . . . ?
C22 C30 C31 C33 121.0(2) . . . . ?
C22 C30 C29 C28 1.2(3) . . . . ?
C1 N1 B1 N2 108.2(2) . . . . ?
C1 N1 B1 N3 -80.6(3) . . . . ?
C1 C2 C7 C6 178.5(2) . . . . ?
C1 C2 C3 C4 -178.2(2) . . . . ?
C11 C10 C18 C19 179.52(18) . . . . ?
C11 C10 C18 C17 -2.5(3) . . . . ?
C11 C15 C16 C17 -1.4(3) . . . . ?
C23 C22 C30 C31 176.08(17) . . . . ?
C23 C22 C30 C29 -1.5(3) . . . . ?
C23 C27 C28 C29 -0.7(3) . . . . ?
C19 C18 C17 C16 178.5(2) . . . . ?
C18 C10 C11 C15 2.5(3) . . . . ?
C18 C10 C11 C12 -176.88(18) . . . . ?
C18 C17 C16 C15 1.4(3) . . . . ?
C30 C22 C23 C24 179.32(18) . . . . ?
C30 C22 C23 C27 0.7(3) . . . . ?
C30 C29 C28 C27 -0.2(3) . . . . ?
C24 C23 C27 C28 -178.2(2) . . . . ?
C2 C7 C6 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C31 C30 C29 C28 -176.42(19) . . . . ?
C27 C23 C24 C25 95.3(2) . . . . ?
C27 C23 C24 C26 -28.8(3) . . . . ?
C15 C11 C12 C14 62.3(3) . . . . ?
C15 C11 C12 C13 -62.6(3) . . . . ?
C29 C30 C31 C32 62.4(3) . . . . ?
C29 C30 C31 C33 -61.5(3) . . . . ?
C12 C11 C15 C16 178.9(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C21 C19 C18 C10 -131.8(2) . . . . ?
C21 C19 C18 C17 50.2(3) . . . . ?
C20 C19 C18 C10 104.3(2) . . . . ?
C20 C19 C18 C17 -73.6(3) . . . . ?
B1 N2 C10 C11 68.2(3) . . . . ?
B1 N2 C10 C18 -110.3(2) . . . . ?
B1 N2 C9 C8 0.2(2) . . . . ?
B1 N3 C8 C9 0.1(2) . . . . ?
B1 N3 C22 C23 -67.0(3) . . . . ?
B1 N3 C22 C30 112.5(2) . . . . ?
B1 N1 C1 C2 174.61(18) . . . . ?


# end Validation Reply Form
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               4
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.33963 81254 36611 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.15466 72660 55305 nmt 0.9935 -0.0003 -0.0361 0.0005 0.9999 0.0008 0.1193
-0.0011 1.0021
3 0.14308 72700 55256 nmt 1.0024 0.0004 0.0363 0.0006 -0.9999 -0.0006 -0.1241
0.0011 -1.0022
4 0.36263 82480 35803 nmt -1.0002 -0.0001 -0.0733 0.0004 -1.0000 0.0002 0.0008
0.0002 0.9999

_twin_special_details            
;
Component 2 rotated by 3.7385° 
around [-0.01 -1.00 0.00] (reciprocal) or [-0.03 -1.00 0.00] (direct)
Component 3 rotated by 179.9424° 
around [1.00 0.00 -0.06] (reciprocal) or [1.00 0.00 0.02] (direct)
Component 4 rotated by 179.9877° 
around [-0.04 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
# start Validation Reply Form
_vrf_PLAT906_383jtaec23          
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .        145 Check 
RESPONSE: 4 way twin leading to weak data 
;
_vrf_PLAT939_383jtaec23          
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      26.06 Check 
RESPONSE: 4 way twin leading to weak data
;
_vrf_PLAT992_383jtaec23          
;
PROBLEM: Repd & Actual _reflns_number_gt Values Differ by         14 Check 
RESPONSE: 4 way twin leading to weak data
;
####################################################################### 
# 
# 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_435jtaec23_auto
_database_code_depnum_ccdc_archive 'CCDC 2377745'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H81 B3 N6 O'
_chemical_formula_sum            'C60 H81 B3 N6 O'
_chemical_formula_weight         934.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H20'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.24980(10)
_cell_length_b                   13.50310(10)
_cell_length_c                   37.4373(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.0810(10)
_cell_angle_gamma                90
_cell_volume                     11106.73(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33208
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2020
_cell_measurement_theta_min      2.3910
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            67625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.836
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  46.00   0.50    0.76    --   56.98-107.00 -40.00   50
  2  ω     49.00  75.00   0.50    0.76    --   69.64-107.00 -40.00   52
  3  ω     72.00 106.00   0.50    0.76    --   84.06-107.00 -40.00   68
  4  ω      4.00  36.00   0.50    0.76    --   56.98 -30.00  30.00   64
  5  ω      9.00  34.00   0.50    0.76    --   56.98 -30.00-120.00   50
  6  ω      5.00  34.00   0.50    0.76    --   56.98 -30.00   0.00   58
  7  ω      5.00  32.00   0.50    0.76    --   56.98 -30.00 -60.00   54
  8  ω     65.00  91.00   0.50    0.76    --   56.98  45.00-120.00   52
  9  ω     20.00  45.00   0.50    0.76    --   69.64 -45.00  60.00   50
 10  ω     19.00  44.00   0.50    0.76    --   69.64 -45.00 120.00   50
 11  ω     26.00  75.00   0.50    0.76    --   69.64 -94.00-150.00   98
 12  ω     69.00 111.00   0.50    0.76    --   69.64  77.00-120.00   84
 13  ω     46.00  97.00   0.50    0.76    --   69.64-125.00  60.00  102
 14  ω     40.00  69.00   0.50    0.76    --   69.64 -94.00  60.00   58
 15  ω    104.00 134.00   0.50    0.76    --   84.06  30.00-180.00   60
 16  ω     96.00 122.00   0.50    0.76    --   84.06  45.00 -90.00   52
 17  ω     40.00  79.00   0.50    0.76    --   84.06 -94.00  30.00   78
 18  ω     89.00 134.00   0.50    0.76    --   84.06  45.00-150.00   90
 19  ω     52.00  78.00   0.50    0.76    --   84.06-111.00  30.00   52
 20  ω     37.00  63.00   0.50    0.76    --   84.06 -61.00  60.00   52
 21  ω     57.00  84.00   0.50    0.76    --   84.06 -77.00  60.00   54
 22  ω     43.00  77.00   0.50    0.76    --   84.06 -94.00   0.00   68
 23  ω     43.00  84.00   0.50    0.76    --   84.06 -77.00  30.00   82
 24  ω     89.00 116.00   0.50    0.76    --   84.06  30.00  60.00   54
 25  ω     81.00 107.00   0.50    0.76    --   84.06  30.00 -90.00   52
 26  ω     44.00  86.00   0.50    0.76    --   84.06 -77.00-150.00   84
 27  ω     82.00 107.00   0.50    0.76    --   84.06-111.00  30.00   50
 28  ω     38.00  63.00   0.50    0.76    --   84.06 -61.00  30.00   50
 29  ω     89.00 114.00   0.50    0.76    --   84.06  45.00 -60.00   50
 30  ω     59.00 110.00   0.50    0.76    --   86.75  23.00 176.52  102
 31  ω     90.00 122.00   0.50    0.76    --   86.75  11.00 -43.71   64
 32  ω     57.00  82.00   0.50    0.76    --   86.75  11.00 -43.71   50
 33  ω     59.00  94.00   0.50    0.76    --   86.75  17.00 124.28   70
 34  ω     42.00  78.00   0.50    0.76    --   86.75 -64.00-111.66   72
 35  ω     74.00 132.00   0.50    0.76    --   86.75  24.00  27.00  116
 36  ω     45.00 100.00   0.50    0.76    --   86.75 -98.00 -97.62  110
 37  ω    -22.00   3.00   0.50    0.76    --   -6.75  98.00 156.00   50
 38  ω     53.00 110.00   0.50    0.76    --   56.98  30.00 150.00  114
 39  ω      5.00  35.00   0.50    0.76    --   56.98 -30.00 -90.00   60
 40  ω      5.00  31.00   0.50    0.76    --   56.98 -30.00 -30.00   52
 41  ω     66.00 110.00   0.50    0.76    --   69.64  77.00 -30.00   88
 42  ω     29.00  74.00   0.50    0.76    --   69.64 -94.00 -90.00   90
 43  ω     84.00 114.00   0.50    0.76    --   69.64  61.00-150.00   60
 44  ω     22.00  48.00   0.50    0.76    --   69.64-125.00-180.00   52
 45  ω     77.00 103.00   0.50    0.76    --   69.64-125.00 -30.00   52
 46  ω     34.00  59.00   0.50    0.76    --   69.64 -94.00 120.00   50
 47  ω     89.00  97.00   0.50    0.76    --   69.64  30.00  30.00   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141838000
_diffrn_orient_matrix_UB_12      -0.1097159000
_diffrn_orient_matrix_UB_13      0.0089514000
_diffrn_orient_matrix_UB_21      0.0148895000
_diffrn_orient_matrix_UB_22      -0.0161887000
_diffrn_orient_matrix_UB_23      -0.0383800000
_diffrn_orient_matrix_UB_31      0.0670310000
_diffrn_orient_matrix_UB_32      0.0269140000
_diffrn_orient_matrix_UB_33      0.0135198000
_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                9976
_reflns_number_total             11344
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11344
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+6.6257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C25-C26A \\sim C25-C26B
 with sigma of 0.02
 C25-C27A \\sim C25-C27B
 with sigma of 0.02
 C32-C34A \\sim C32-C34B
 with sigma of 0.02
 C32-C33B \\sim C32-C33A
 with sigma of 0.02
 C20-C22A \\sim C20-C22B
 with sigma of 0.02
 C20-C21A \\sim C20-C21B
 with sigma of 0.02
2. Rigid bond restraints
 C27B, C25, C26B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27B, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C33A, C32, C34B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21B, C20, C22B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26B, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C27B: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.05 within
2A
C22B: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1 within 2A
Uanis(C27B) \\sim Ueq: with sigma of 0.012 and sigma for terminal atoms of 0.02
Uanis(C22B) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C26B) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
4. Rigid body (RIGU) restrains
 C25, C27B, C26B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34B, C32, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H25A)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C26B)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H25)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(H32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34B)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(H32)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C33B)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(2)
 Sof(H20A)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(3)
 Sof(H20)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C59(H59), C52(H52), C40(H40), C20(H20), C20(H20A), C47(H47), C13(H13),
 C32(H32), C32(H32A), C25(H25), C25(H25A)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C36(H36), C37(H37), C9(H9), C10(H10), C57(H57), C55(H55),
 C45(H45), C56(H56), C18(H18), C43(H43), C17(H17), C16(H16), C8(H8), C44(H44),
 C30(H30), C28(H28), C4(H4A), C7(H7), C29(H29), C6(H6), C5(H5)
6.c X=CH2 refined with riding coordinates:
 C2(H2A,H2B)
6.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C61(H61A,H61B,
 H61C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C), C49(H49A,H49B,H49C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C), C14(H14A,H14B,H14C), C22A(H22A,H22B,H22C),
 C34A(H34A,H34B,H34C), C26A(H26A,H26B,H26C), C33B(H33A,H33B,H33C), C21A(H21A,
 H21B,H21C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C26B(H26D,H26E,H26F),
 C33A(H33D,H33E,H33F), C34B(H34D,H34E,H34F), C21B(H21D,H21E,H21F), C22B(H22D,
 H22E,H22F)
;
_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
O1 O 0.24923(3) 0.58361(6) 0.61293(2) 0.03124(18) Uani 1 1 d . . . . .
N6 N 0.43638(4) 0.57204(7) 0.62056(2) 0.02515(19) Uani 1 1 d . . . . .
N4 N 0.33695(4) 0.48449(7) 0.62971(2) 0.02600(19) Uani 1 1 d . . . . .
H4 H 0.352981 0.424768 0.631398 0.031 Uiso 1 1 calc R U . . .
N3 N 0.27099(4) 0.23363(7) 0.64849(2) 0.0279(2) Uani 1 1 d . . . . .
N5 N 0.37701(4) 0.65725(7) 0.65433(2) 0.02645(19) Uani 1 1 d . . . . .
N1 N 0.23072(4) 0.41027(7) 0.62458(3) 0.0298(2) Uani 1 1 d . . . . .
H1 H 0.194525 0.427921 0.613387 0.036 Uiso 1 1 calc R U . . .
N2 N 0.16999(4) 0.26980(7) 0.64375(3) 0.0291(2) Uani 1 1 d . . . . .
C11 C 0.11148(5) 0.31481(9) 0.63314(3) 0.0297(2) Uani 1 1 d . . . . .
C36 C 0.43090(5) 0.71041(8) 0.65271(3) 0.0288(2) Uani 1 1 d . . . . .
H36 H 0.440907 0.772651 0.663926 0.035 Uiso 1 1 calc R U . . .
C37 C 0.46595(5) 0.66032(8) 0.63305(3) 0.0276(2) Uani 1 1 d . . . . .
H37 H 0.504695 0.681110 0.628281 0.033 Uiso 1 1 calc R U . . .
C50 C 0.46081(5) 0.50676(8) 0.59621(3) 0.0266(2) Uani 1 1 d . . . . .
C58 C 0.51238(5) 0.44980(9) 0.60926(3) 0.0289(2) Uani 1 1 d . . . . .
C51 C 0.43335(5) 0.50432(9) 0.55967(3) 0.0306(2) Uani 1 1 d . . . . .
C38 C 0.33125(5) 0.70192(9) 0.67217(3) 0.0290(2) Uani 1 1 d . . . . .
C23 C 0.33222(5) 0.21874(8) 0.64201(3) 0.0296(2) Uani 1 1 d . . . . .
C9 C 0.17957(5) 0.17332(9) 0.65673(3) 0.0311(2) Uani 1 1 d . . . . .
H9 H 0.148920 0.129968 0.662568 0.037 Uiso 1 1 calc R U . . .
C46 C 0.30124(5) 0.78713(9) 0.65698(3) 0.0331(3) Uani 1 1 d . . . . .
C59 C 0.54352(5) 0.45932(9) 0.64840(3) 0.0310(2) Uani 1 1 d . . . . .
H59 H 0.545669 0.531578 0.654316 0.037 Uiso 1 1 calc R U . . .
C19 C 0.08644(5) 0.31658(9) 0.59628(3) 0.0328(2) Uani 1 1 d . . . . .
C10 C 0.23884(5) 0.15159(9) 0.65964(3) 0.0320(2) Uani 1 1 d . . . . .
H10 H 0.256710 0.090231 0.667956 0.038 Uiso 1 1 calc R U . . .
C39 C 0.31987(5) 0.66256(10) 0.70516(3) 0.0332(3) Uani 1 1 d . . . . .
C57 C 0.53488(5) 0.38590(9) 0.58510(3) 0.0355(3) Uani 1 1 d . . . . .
H57 H 0.569470 0.346011 0.593330 0.043 Uiso 1 1 calc R U . . .
C52 C 0.38095(5) 0.57329(10) 0.54535(3) 0.0340(3) Uani 1 1 d . . . . .
H52 H 0.351277 0.571245 0.562807 0.041 Uiso 1 1 calc R U . . .
C1 C 0.18722(5) 0.60349(9) 0.60727(3) 0.0338(3) Uani 1 1 d . . . . .
C12 C 0.08238(5) 0.36089(9) 0.65947(3) 0.0342(3) Uani 1 1 d . . . . .
C55 C 0.45791(6) 0.43902(10) 0.53673(3) 0.0377(3) Uani 1 1 d . . . . .
H55 H 0.440178 0.435157 0.511966 0.045 Uiso 1 1 calc R U . . .
C31 C 0.34367(5) 0.21491(9) 0.60623(3) 0.0342(3) Uani 1 1 d . . . . .
C40 C 0.35419(5) 0.57222(10) 0.72166(3) 0.0354(3) Uani 1 1 d . . . . .
H40 H 0.359388 0.526173 0.701455 0.043 Uiso 1 1 calc R U . . .
C3 C 0.15778(5) 0.59421(9) 0.56904(4) 0.0357(3) Uani 1 1 d . . . . .
C20 C 0.11592(6) 0.25967(10) 0.56857(3) 0.0378(3) Uani 1 1 d D U . . .
H20 H 0.161049 0.263194 0.576051 0.045 Uiso 0.797(18) 1 calc R U P A 1
H20A H 0.157361 0.243712 0.581889 0.045 Uiso 0.203(18) 1 calc R U P A 2
C45 C 0.25999(5) 0.83347(10) 0.67612(4) 0.0399(3) Uani 1 1 d . . . . .
H45 H 0.239523 0.891680 0.666528 0.048 Uiso 1 1 calc R U . . .
C56 C 0.50742(6) 0.38015(10) 0.54944(3) 0.0400(3) Uani 1 1 d . . . . .
H56 H 0.522702 0.335306 0.533500 0.048 Uiso 1 1 calc R U . . .
C24 C 0.37839(6) 0.20099(9) 0.67152(4) 0.0380(3) Uani 1 1 d . . . . .
C47 C 0.31225(6) 0.83046(9) 0.62115(4) 0.0385(3) Uani 1 1 d . . . . .
H47 H 0.338992 0.783493 0.610240 0.046 Uiso 1 1 calc R U . . .
C18 C 0.03281(5) 0.36954(10) 0.58596(4) 0.0399(3) Uani 1 1 d . . . . .
H18 H 0.015248 0.372184 0.561142 0.048 Uiso 1 1 calc R U . . .
C43 C 0.27760(6) 0.71154(11) 0.72288(4) 0.0425(3) Uani 1 1 d . . . . .
H43 H 0.268790 0.686038 0.745133 0.051 Uiso 1 1 calc R U . . .
C17 C 0.00478(6) 0.41828(10) 0.61129(4) 0.0428(3) Uani 1 1 d . . . . .
H17 H -0.031214 0.455498 0.603741 0.051 Uiso 1 1 calc R U . . .
C16 C 0.02891(6) 0.41309(10) 0.64753(4) 0.0409(3) Uani 1 1 d . . . . .
H16 H 0.008666 0.445756 0.664709 0.049 Uiso 1 1 calc R U . . .
C13 C 0.11036(6) 0.35523(11) 0.69919(3) 0.0413(3) Uani 1 1 d . . . . .
H13 H 0.130203 0.288895 0.703363 0.050 Uiso 1 1 calc R U . . .
C32 C 0.29380(6) 0.22630(11) 0.57402(3) 0.0403(3) Uani 1 1 d D U . . .
H32 H 0.255184 0.240133 0.583626 0.048 Uiso 0.859(7) 1 calc R U P B 1
H32A H 0.264595 0.278473 0.579377 0.048 Uiso 0.141(7) 1 calc R U P B 2
C8 C 0.19274(6) 0.58026(10) 0.54180(4) 0.0419(3) Uani 1 1 d . . . . .
H8 H 0.235783 0.576382 0.547829 0.050 Uiso 1 1 calc R U . . .
C44 C 0.24851(6) 0.79625(12) 0.70859(4) 0.0457(3) Uani 1 1 d . . . . .
H44 H 0.220441 0.829015 0.721221 0.055 Uiso 1 1 calc R U . . .
C2 C 0.16052(6) 0.63171(10) 0.63477(4) 0.0421(3) Uani 1 1 d . . . . .
H2A H 0.183758 0.638269 0.658216 0.051 Uiso 1 1 calc R U . . .
H2B H 0.118112 0.645412 0.631061 0.051 Uiso 1 1 calc R U . . .
C60 C 0.50672(6) 0.41005(11) 0.67469(3) 0.0432(3) Uani 1 1 d . . . . .
H60A H 0.465492 0.437726 0.671199 0.065 Uiso 1 1 calc R U . . .
H60B H 0.526509 0.422271 0.699593 0.065 Uiso 1 1 calc R U . . .
H60C H 0.504568 0.338566 0.670148 0.065 Uiso 1 1 calc R U . . .
C54 C 0.34662(6) 0.54373(11) 0.50815(3) 0.0437(3) Uani 1 1 d . . . . .
H54A H 0.311359 0.587303 0.501673 0.066 Uiso 1 1 calc R U . . .
H54B H 0.332787 0.474973 0.508938 0.066 Uiso 1 1 calc R U . . .
H54C H 0.373744 0.549999 0.490037 0.066 Uiso 1 1 calc R U . . .
C53 C 0.40271(6) 0.68059(10) 0.54352(4) 0.0428(3) Uani 1 1 d . . . . .
H53A H 0.431904 0.685041 0.526534 0.064 Uiso 1 1 calc R U . . .
H53B H 0.422368 0.701786 0.567586 0.064 Uiso 1 1 calc R U . . .
H53C H 0.367775 0.723561 0.535278 0.064 Uiso 1 1 calc R U . . .
C30 C 0.40319(6) 0.19440(11) 0.60070(4) 0.0465(3) Uani 1 1 d . . . . .
H30 H 0.412566 0.194639 0.576810 0.056 Uiso 1 1 calc R U . . .
C28 C 0.43599(6) 0.17635(11) 0.66422(5) 0.0485(3) Uani 1 1 d . . . . .
H28 H 0.467382 0.160942 0.683702 0.058 Uiso 1 1 calc R U . . .
B3 B 0.37939(5) 0.56686(9) 0.63414(3) 0.0251(2) Uani 1 1 d . . . . .
C61 C 0.60866(6) 0.42019(11) 0.65448(4) 0.0437(3) Uani 1 1 d . . . . .
H61A H 0.608120 0.347983 0.651831 0.066 Uiso 1 1 calc R U . . .
H61B H 0.628546 0.437874 0.678894 0.066 Uiso 1 1 calc R U . . .
H61C H 0.631151 0.449592 0.636629 0.066 Uiso 1 1 calc R U . . .
B1 B 0.27241(5) 0.48970(9) 0.62294(3) 0.0265(2) Uani 1 1 d . . . . .
C4 C 0.09452(6) 0.59933(11) 0.55924(4) 0.0472(3) Uani 1 1 d . . . . .
H4A H 0.069598 0.608873 0.577357 0.057 Uiso 1 1 calc R U . . .
B2 B 0.22751(6) 0.31119(10) 0.63825(3) 0.0271(2) Uani 1 1 d . . . . .
C25 C 0.36722(7) 0.20933(12) 0.71046(4) 0.0495(4) Uani 1 1 d D U . . .
H25 H 0.324404 0.232938 0.709546 0.059 Uiso 0.873(3) 1 calc R U P C 1
H25A H 0.325007 0.186961 0.712392 0.059 Uiso 0.127(3) 1 calc R U P C 2
C48 C 0.25325(7) 0.84317(11) 0.59427(4) 0.0474(3) Uani 1 1 d . . . . .
H48A H 0.227318 0.892381 0.603608 0.071 Uiso 1 1 calc R U . . .
H48B H 0.231753 0.779666 0.591073 0.071 Uiso 1 1 calc R U . . .
H48C H 0.262963 0.865585 0.570948 0.071 Uiso 1 1 calc R U . . .
C7 C 0.16571(7) 0.57193(12) 0.50599(4) 0.0501(3) Uani 1 1 d . . . . .
H7 H 0.190366 0.562778 0.487719 0.060 Uiso 1 1 calc R U . . .
C29 C 0.44840(6) 0.17386(11) 0.62937(5) 0.0541(4) Uani 1 1 d . . . . .
H29 H 0.488221 0.157939 0.625055 0.065 Uiso 1 1 calc R U . . .
C15 C 0.06355(7) 0.36431(12) 0.72497(4) 0.0495(4) Uani 1 1 d . . . . .
H15A H 0.046501 0.431373 0.723468 0.074 Uiso 1 1 calc R U . . .
H15B H 0.083409 0.351229 0.749789 0.074 Uiso 1 1 calc R U . . .
H15C H 0.030815 0.316136 0.718128 0.074 Uiso 1 1 calc R U . . .
C6 C 0.10333(7) 0.57680(12) 0.49663(4) 0.0544(4) Uani 1 1 d . . . . .
H6 H 0.084884 0.570738 0.472053 0.065 Uiso 1 1 calc R U . . .
C49 C 0.34545(6) 0.92993(11) 0.62667(5) 0.0532(4) Uani 1 1 d . . . . .
H49A H 0.355929 0.952708 0.603568 0.080 Uiso 1 1 calc R U . . .
H49B H 0.382716 0.921967 0.644255 0.080 Uiso 1 1 calc R U . . .
H49C H 0.318945 0.978789 0.635704 0.080 Uiso 1 1 calc R U . . .
C42 C 0.32020(7) 0.51637(13) 0.74758(4) 0.0530(4) Uani 1 1 d . . . . .
H42A H 0.341998 0.455001 0.755249 0.080 Uiso 1 1 calc R U . . .
H42B H 0.279072 0.500422 0.735378 0.080 Uiso 1 1 calc R U . . .
H42C H 0.317632 0.557692 0.768803 0.080 Uiso 1 1 calc R U . . .
C41 C 0.41753(6) 0.60011(12) 0.74094(4) 0.0523(4) Uani 1 1 d . . . . .
H41A H 0.413854 0.644093 0.761303 0.078 Uiso 1 1 calc R U . . .
H41B H 0.439825 0.634121 0.723964 0.078 Uiso 1 1 calc R U . . .
H41C H 0.439588 0.540020 0.749929 0.078 Uiso 1 1 calc R U . . .
C5 C 0.06797(7) 0.59061(13) 0.52341(5) 0.0568(4) Uani 1 1 d . . . . .
H5 H 0.024954 0.594155 0.517140 0.068 Uiso 1 1 calc R U . . .
C14 C 0.15970(7) 0.43324(14) 0.70815(4) 0.0565(4) Uani 1 1 d . . . . .
H14A H 0.191444 0.422679 0.693135 0.085 Uiso 1 1 calc R U . . .
H14B H 0.177527 0.428091 0.733744 0.085 Uiso 1 1 calc R U . . .
H14C H 0.141937 0.499243 0.703342 0.085 Uiso 1 1 calc R U . . .
C22A C 0.0975(3) 0.1512(3) 0.56769(13) 0.0444(8) Uani 0.797(18) 1 d D . P A 1
H22A H 0.108126 0.122690 0.591940 0.067 Uiso 0.797(18) 1 calc R U P A 1
H22B H 0.119009 0.115276 0.550778 0.067 Uiso 0.797(18) 1 calc R U P A 1
H22C H 0.053499 0.145627 0.559777 0.067 Uiso 0.797(18) 1 calc R U P A 1
C34A C 0.30409(12) 0.31210(14) 0.54933(6) 0.0474(6) Uani 0.859(7) 1 d D . P B 1
H34A H 0.340983 0.299887 0.538749 0.071 Uiso 0.859(7) 1 calc R U P B 1
H34B H 0.308833 0.373630 0.563370 0.071 Uiso 0.859(7) 1 calc R U P B 1
H34C H 0.269086 0.318019 0.529963 0.071 Uiso 0.859(7) 1 calc R U P B 1
C26A C 0.40869(9) 0.28748(15) 0.73162(5) 0.0538(5) Uani 0.873(3) 1 d D . P C 1
H26A H 0.398595 0.293740 0.756071 0.081 Uiso 0.873(3) 1 calc R U P C 1
H26B H 0.402628 0.351404 0.719179 0.081 Uiso 0.873(3) 1 calc R U P C 1
H26C H 0.451290 0.267126 0.733108 0.081 Uiso 0.873(3) 1 calc R U P C 1
C33B C 0.28429(13) 0.12958(15) 0.55213(6) 0.0527(7) Uani 0.859(7) 1 d D . P B 1
H33A H 0.248970 0.136629 0.533030 0.079 Uiso 0.859(7) 1 calc R U P B 1
H33B H 0.277232 0.074978 0.568204 0.079 Uiso 0.859(7) 1 calc R U P B 1
H33C H 0.320604 0.115547 0.541203 0.079 Uiso 0.859(7) 1 calc R U P B 1
C21A C 0.1006(3) 0.3035(3) 0.53017(9) 0.0541(9) Uani 0.797(18) 1 d D . P A 1
H21A H 0.057277 0.293529 0.521030 0.081 Uiso 0.797(18) 1 calc R U P A 1
H21B H 0.125032 0.270264 0.514128 0.081 Uiso 0.797(18) 1 calc R U P A 1
H21C H 0.109771 0.374515 0.530950 0.081 Uiso 0.797(18) 1 calc R U P A 1
C27A C 0.37221(14) 0.11227(18) 0.73044(6) 0.0835(8) Uani 0.873(3) 1 d D . P C 1
H27A H 0.413517 0.085934 0.731598 0.125 Uiso 0.873(3) 1 calc R U P C 1
H27B H 0.342888 0.065093 0.717715 0.125 Uiso 0.873(3) 1 calc R U P C 1
H27C H 0.363486 0.122574 0.755021 0.125 Uiso 0.873(3) 1 calc R U P C 1
C27B C 0.4181(9) 0.1293(12) 0.7315(5) 0.0835(8) Uani 0.127(3) 1 d D U P C 2
H27D H 0.459265 0.153104 0.730179 0.125 Uiso 0.127(3) 1 calc R U P C 2
H27E H 0.412053 0.064372 0.719807 0.125 Uiso 0.127(3) 1 calc R U P C 2
H27F H 0.412733 0.123489 0.756918 0.125 Uiso 0.127(3) 1 calc R U P C 2
C26B C 0.3749(7) 0.3025(9) 0.7209(4) 0.0538(5) Uani 0.127(3) 1 d D U P C 2
H26D H 0.373902 0.307008 0.746966 0.081 Uiso 0.127(3) 1 calc R U P C 2
H26E H 0.342136 0.343085 0.707786 0.081 Uiso 0.127(3) 1 calc R U P C 2
H26F H 0.414214 0.326385 0.715836 0.081 Uiso 0.127(3) 1 calc R U P C 2
C33A C 0.2610(7) 0.1301(9) 0.5675(5) 0.058(4) Uani 0.141(7) 1 d D U P B 2
H33D H 0.232215 0.133738 0.544878 0.088 Uiso 0.141(7) 1 calc R U P B 2
H33E H 0.238854 0.116225 0.587599 0.088 Uiso 0.141(7) 1 calc R U P B 2
H33F H 0.290471 0.076975 0.565810 0.088 Uiso 0.141(7) 1 calc R U P B 2
C34B C 0.3277(10) 0.263(3) 0.5440(4) 0.108(10) Uani 0.141(7) 1 d D U P B 2
H34D H 0.298920 0.294976 0.525023 0.163 Uiso 0.141(7) 1 calc R U P B 2
H34E H 0.347026 0.206769 0.533787 0.163 Uiso 0.141(7) 1 calc R U P B 2
H34F H 0.359017 0.310821 0.554128 0.163 Uiso 0.141(7) 1 calc R U P B 2
C21B C 0.1286(15) 0.3138(14) 0.5368(6) 0.070(5) Uani 0.203(18) 1 d D U P A 2
H21D H 0.090564 0.340312 0.523530 0.105 Uiso 0.203(18) 1 calc R U P A 2
H21E H 0.147165 0.268870 0.521100 0.105 Uiso 0.203(18) 1 calc R U P A 2
H21F H 0.156691 0.368400 0.544517 0.105 Uiso 0.203(18) 1 calc R U P A 2
C22B C 0.0856(15) 0.1572(15) 0.5620(9) 0.077(7) Uani 0.203(18) 1 d D U P A 2
H22D H 0.082105 0.126389 0.585297 0.115 Uiso 0.203(18) 1 calc R U P A 2
H22E H 0.110433 0.115103 0.548783 0.115 Uiso 0.203(18) 1 calc R U P A 2
H22F H 0.044946 0.164995 0.547784 0.115 Uiso 0.203(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3886(13) . ?
O1 B1 1.3975(15) . ?
N6 C37 1.4055(14) . ?
N6 C50 1.4354(13) . ?
N6 B3 1.4402(14) . ?
N4 H4 0.8800 . ?
N4 B3 1.4515(15) . ?
N4 B1 1.4202(15) . ?
N3 C23 1.4351(14) . ?
N3 C10 1.4169(14) . ?
N3 B2 1.4361(16) . ?
N5 C36 1.4070(14) . ?
N5 C38 1.4357(13) . ?
N5 B3 1.4409(15) . ?
N1 H1 0.8800 . ?
N1 B1 1.4257(15) . ?
N1 B2 1.4382(16) . ?
N2 C11 1.4348(14) . ?
N2 C9 1.3949(15) . ?
N2 B2 1.4409(15) . ?
C11 C19 1.4045(17) . ?
C11 C12 1.4070(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.3375(15) . ?
C37 H37 0.9500 . ?
C50 C58 1.4035(16) . ?
C50 C51 1.4078(15) . ?
C58 C59 1.5244(16) . ?
C58 C57 1.3985(16) . ?
C51 C52 1.5221(17) . ?
C51 C55 1.4006(17) . ?
C38 C46 1.4046(17) . ?
C38 C39 1.4039(17) . ?
C23 C31 1.4036(17) . ?
C23 C24 1.4052(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3386(16) . ?
C46 C45 1.3980(16) . ?
C46 C47 1.5184(18) . ?
C59 H59 1.0000 . ?
C59 C60 1.5285(17) . ?
C59 C61 1.5255(16) . ?
C19 C20 1.5205(17) . ?
C19 C18 1.3924(17) . ?
C10 H10 0.9500 . ?
C39 C40 1.5178(18) . ?
C39 C43 1.3996(17) . ?
C57 H57 0.9500 . ?
C57 C56 1.3799(18) . ?
C52 H52 1.0000 . ?
C52 C54 1.5319(17) . ?
C52 C53 1.5327(18) . ?
C1 C3 1.4825(18) . ?
C1 C2 1.3233(18) . ?
C12 C16 1.3942(18) . ?
C12 C13 1.5206(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.3805(19) . ?
C31 C32 1.5119(18) . ?
C31 C30 1.3999(17) . ?
C40 H40 1.0000 . ?
C40 C42 1.5211(18) . ?
C40 C41 1.5257(18) . ?
C3 C8 1.3895(19) . ?
C3 C4 1.3992(17) . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
C20 C22A 1.520(4) . ?
C20 C21A 1.542(3) . ?
C20 C21B 1.460(11) . ?
C20 C22B 1.542(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.376(2) . ?
C56 H56 0.9500 . ?
C24 C28 1.3924(19) . ?
C24 C25 1.521(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.5324(19) . ?
C47 C49 1.5311(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.3815(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(2) . ?
C16 H16 0.9500 . ?
C13 H13 1.0000 . ?
C13 C15 1.5324(17) . ?
C13 C14 1.5203(19) . ?
C32 H32 1.0000 . ?
C32 H32A 1.0000 . ?
C32 C34A 1.522(2) . ?
C32 C33B 1.539(2) . ?
C32 C33A 1.491(12) . ?
C32 C34B 1.531(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.3845(19) . ?
C44 H44 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.378(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C4 H4A 0.9500 . ?
C4 C5 1.383(2) . ?
C25 H25 1.0000 . ?
C25 H25A 1.0000 . ?
C25 C26A 1.537(2) . ?
C25 C27A 1.504(2) . ?
C25 C27B 1.670(13) . ?
C25 C26B 1.320(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.378(2) . ?
C29 H29 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.381(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C5 H5 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 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 O1 B1 122.14(9) . . ?
C37 N6 C50 121.85(8) . . ?
C37 N6 B3 108.41(9) . . ?
C50 N6 B3 129.58(9) . . ?
B3 N4 H4 116.4 . . ?
B1 N4 H4 116.4 . . ?
B1 N4 B3 127.14(10) . . ?
C23 N3 B2 132.42(9) . . ?
C10 N3 C23 118.50(9) . . ?
C10 N3 B2 107.38(9) . . ?
C36 N5 C38 118.51(9) . . ?
C36 N5 B3 107.91(9) . . ?
C38 N5 B3 133.42(9) . . ?
B1 N1 H1 109.2 . . ?
B1 N1 B2 141.66(10) . . ?
B2 N1 H1 109.2 . . ?
C11 N2 B2 125.71(10) . . ?
C9 N2 C11 125.04(9) . . ?
C9 N2 B2 108.77(9) . . ?
C19 C11 N2 118.77(10) . . ?
C19 C11 C12 121.71(11) . . ?
C12 C11 N2 119.42(10) . . ?
N5 C36 H36 125.0 . . ?
C37 C36 N5 109.90(10) . . ?
C37 C36 H36 125.0 . . ?
N6 C37 H37 125.4 . . ?
C36 C37 N6 109.21(9) . . ?
C36 C37 H37 125.4 . . ?
C58 C50 N6 119.10(10) . . ?
C58 C50 C51 122.06(10) . . ?
C51 C50 N6 118.81(10) . . ?
C50 C58 C59 120.72(10) . . ?
C57 C58 C50 118.00(10) . . ?
C57 C58 C59 121.26(10) . . ?
C50 C51 C52 121.25(10) . . ?
C55 C51 C50 117.33(11) . . ?
C55 C51 C52 121.37(10) . . ?
C46 C38 N5 118.86(10) . . ?
C39 C38 N5 119.33(10) . . ?
C39 C38 C46 121.73(10) . . ?
C31 C23 N3 119.10(10) . . ?
C31 C23 C24 121.59(11) . . ?
C24 C23 N3 119.13(10) . . ?
N2 C9 H9 125.4 . . ?
C10 C9 N2 109.11(10) . . ?
C10 C9 H9 125.4 . . ?
C38 C46 C47 122.72(10) . . ?
C45 C46 C38 117.90(12) . . ?
C45 C46 C47 119.38(11) . . ?
C58 C59 H59 107.1 . . ?
C58 C59 C60 111.96(9) . . ?
C58 C59 C61 113.03(10) . . ?
C60 C59 H59 107.1 . . ?
C61 C59 H59 107.1 . . ?
C61 C59 C60 110.24(11) . . ?
C11 C19 C20 120.98(11) . . ?
C18 C19 C11 118.11(11) . . ?
C18 C19 C20 120.88(11) . . ?
N3 C10 H10 125.0 . . ?
C9 C10 N3 109.96(10) . . ?
C9 C10 H10 125.0 . . ?
C38 C39 C40 120.88(10) . . ?
C43 C39 C38 117.78(12) . . ?
C43 C39 C40 121.29(11) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.75(11) . . ?
C56 C57 H57 119.6 . . ?
C51 C52 H52 107.5 . . ?
C51 C52 C54 113.90(11) . . ?
C51 C52 C53 111.37(10) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 108.75(11) . . ?
C53 C52 H52 107.5 . . ?
O1 C1 C3 114.08(10) . . ?
C2 C1 O1 119.62(11) . . ?
C2 C1 C3 126.24(11) . . ?
C11 C12 C13 120.01(11) . . ?
C16 C12 C11 117.57(12) . . ?
C16 C12 C13 122.40(11) . . ?
C51 C55 H55 119.4 . . ?
C56 C55 C51 121.23(11) . . ?
C56 C55 H55 119.4 . . ?
C23 C31 C32 122.45(10) . . ?
C30 C31 C23 117.82(12) . . ?
C30 C31 C32 119.64(12) . . ?
C39 C40 H40 107.6 . . ?
C39 C40 C42 112.91(11) . . ?
C39 C40 C41 111.22(11) . . ?
C42 C40 H40 107.6 . . ?
C42 C40 C41 109.62(11) . . ?
C41 C40 H40 107.6 . . ?
C8 C3 C1 120.45(11) . . ?
C8 C3 C4 118.10(12) . . ?
C4 C3 C1 121.45(12) . . ?
C19 C20 H20 107.9 . . ?
C19 C20 H20A 103.4 . . ?
C19 C20 C21A 112.7(2) . . ?
C19 C20 C22B 109.7(12) . . ?
C22A C20 C19 111.0(3) . . ?
C22A C20 H20 107.9 . . ?
C22A C20 C21A 109.3(2) . . ?
C21A C20 H20 107.9 . . ?
C21B C20 C19 117.5(7) . . ?
C21B C20 H20A 103.4 . . ?
C21B C20 C22B 117.1(13) . . ?
C22B C20 H20A 103.4 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.17(13) . . ?
C44 C45 H45 119.4 . . ?
C57 C56 C55 120.56(11) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C23 C24 C25 122.08(12) . . ?
C28 C24 C23 117.88(13) . . ?
C28 C24 C25 120.04(12) . . ?
C46 C47 H47 107.8 . . ?
C46 C47 C48 112.48(10) . . ?
C46 C47 C49 111.14(12) . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C49 C47 C48 109.59(11) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.93(12) . . ?
C17 C18 H18 119.5 . . ?
C39 C43 H43 119.4 . . ?
C44 C43 C39 121.14(13) . . ?
C44 C43 H43 119.4 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.21(12) . . ?
C16 C17 H17 119.9 . . ?
C12 C16 H16 119.3 . . ?
C17 C16 C12 121.38(12) . . ?
C17 C16 H16 119.3 . . ?
C12 C13 H13 107.5 . . ?
C12 C13 C15 113.44(11) . . ?
C15 C13 H13 107.5 . . ?
C14 C13 C12 110.54(11) . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 110.15(11) . . ?
C31 C32 H32 107.2 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 C34A 113.58(13) . . ?
C31 C32 C33B 111.13(13) . . ?
C31 C32 C34B 103.5(8) . . ?
C34A C32 H32 107.2 . . ?
C34A C32 C33B 110.10(13) . . ?
C33B C32 H32 107.2 . . ?
C33A C32 C31 108.7(6) . . ?
C33A C32 H32A 109.3 . . ?
C33A C32 C34B 116.6(11) . . ?
C34B C32 H32A 109.3 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 120.90(13) . . ?
C7 C8 H8 119.5 . . ?
C45 C44 C43 120.27(12) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 . . ?
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 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.06(14) . . ?
C29 C30 H30 119.5 . . ?
C24 C28 H28 119.3 . . ?
C29 C28 C24 121.39(13) . . ?
C29 C28 H28 119.3 . . ?
N6 B3 N4 126.15(10) . . ?
N6 B3 N5 104.56(9) . . ?
N5 B3 N4 129.19(10) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O1 B1 N4 114.38(10) . . ?
O1 B1 N1 118.63(10) . . ?
N4 B1 N1 126.98(11) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 C3 120.53(14) . . ?
C5 C4 H4A 119.7 . . ?
N3 B2 N1 134.76(10) . . ?
N3 B2 N2 104.78(10) . . ?
N1 B2 N2 120.45(10) . . ?
C24 C25 H25 106.8 . . ?
C24 C25 H25A 110.2 . . ?
C24 C25 C26A 111.67(12) . . ?
C24 C25 C27B 101.7(7) . . ?
C26A C25 H25 106.8 . . ?
C27A C25 C24 113.68(16) . . ?
C27A C25 H25 106.8 . . ?
C27A C25 C26A 110.52(15) . . ?
C27B C25 H25A 110.2 . . ?
C26B C25 C24 108.8(6) . . ?
C26B C25 H25A 110.2 . . ?
C26B C25 C27B 115.5(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.56(15) . . ?
C6 C7 H7 119.7 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.15(12) . . ?
C28 C29 H29 119.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.21(14) . . ?
C5 C6 H6 120.4 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.70(14) . . ?
C6 C5 H5 119.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C32 C34A H34A 109.5 . . ?
C32 C34A H34B 109.5 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C32 C33B H33A 109.5 . . ?
C32 C33B H33B 109.5 . . ?
C32 C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34B H34D 109.5 . . ?
C32 C34B H34E 109.5 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 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
O1 C1 C3 C8 -8.30(16) . . . . ?
O1 C1 C3 C4 171.82(12) . . . . ?
N6 C50 C58 C59 -2.05(15) . . . . ?
N6 C50 C58 C57 179.26(10) . . . . ?
N6 C50 C51 C52 3.41(15) . . . . ?
N6 C50 C51 C55 -179.31(10) . . . . ?
N3 C23 C31 C32 0.24(17) . . . . ?
N3 C23 C31 C30 -176.26(11) . . . . ?
N3 C23 C24 C28 173.27(11) . . . . ?
N3 C23 C24 C25 -7.56(18) . . . . ?
N5 C36 C37 N6 0.47(13) . . . . ?
N5 C38 C46 C45 -175.54(10) . . . . ?
N5 C38 C46 C47 4.00(17) . . . . ?
N5 C38 C39 C40 -1.46(16) . . . . ?
N5 C38 C39 C43 176.21(10) . . . . ?
N2 C11 C19 C20 8.56(16) . . . . ?
N2 C11 C19 C18 -173.32(10) . . . . ?
N2 C11 C12 C16 173.09(10) . . . . ?
N2 C11 C12 C13 -5.14(16) . . . . ?
N2 C9 C10 N3 -0.17(13) . . . . ?
C11 N2 C9 C10 172.25(10) . . . . ?
C11 N2 B2 N3 -171.96(10) . . . . ?
C11 N2 B2 N1 7.13(17) . . . . ?
C11 C19 C20 C22A 81.7(2) . . . . ?
C11 C19 C20 C21A -155.3(3) . . . . ?
C11 C19 C20 C21B -128.4(17) . . . . ?
C11 C19 C20 C22B 94.5(14) . . . . ?
C11 C19 C18 C17 -0.51(18) . . . . ?
C11 C12 C16 C17 0.95(18) . . . . ?
C11 C12 C13 C15 -153.55(12) . . . . ?
C11 C12 C13 C14 82.16(15) . . . . ?
C36 N5 C38 C46 66.10(14) . . . . ?
C36 N5 C38 C39 -110.67(12) . . . . ?
C36 N5 B3 N6 -0.95(12) . . . . ?
C36 N5 B3 N4 175.48(11) . . . . ?
C37 N6 C50 C58 72.62(14) . . . . ?
C37 N6 C50 C51 -105.38(12) . . . . ?
C37 N6 B3 N4 -175.34(10) . . . . ?
C37 N6 B3 N5 1.23(12) . . . . ?
C50 N6 C37 C36 174.77(10) . . . . ?
C50 N6 B3 N4 9.23(18) . . . . ?
C50 N6 B3 N5 -174.20(10) . . . . ?
C50 C58 C59 C60 73.98(14) . . . . ?
C50 C58 C59 C61 -160.79(11) . . . . ?
C50 C58 C57 C56 0.69(18) . . . . ?
C50 C51 C52 C54 -165.59(11) . . . . ?
C50 C51 C52 C53 70.98(14) . . . . ?
C50 C51 C55 C56 -0.58(18) . . . . ?
C58 C50 C51 C52 -174.53(10) . . . . ?
C58 C50 C51 C55 2.75(16) . . . . ?
C58 C57 C56 C55 1.4(2) . . . . ?
C51 C50 C58 C59 175.88(10) . . . . ?
C51 C50 C58 C57 -2.81(16) . . . . ?
C51 C55 C56 C57 -1.5(2) . . . . ?
C38 N5 C36 C37 -175.74(10) . . . . ?
C38 N5 B3 N6 174.28(11) . . . . ?
C38 N5 B3 N4 -9.3(2) . . . . ?
C38 C46 C45 C44 -0.78(19) . . . . ?
C38 C46 C47 C48 125.73(13) . . . . ?
C38 C46 C47 C49 -110.96(13) . . . . ?
C38 C39 C40 C42 -156.69(12) . . . . ?
C38 C39 C40 C41 79.59(15) . . . . ?
C38 C39 C43 C44 -0.61(19) . . . . ?
C23 N3 C10 C9 -166.57(10) . . . . ?
C23 N3 B2 N1 -14.9(2) . . . . ?
C23 N3 B2 N2 163.98(11) . . . . ?
C23 C31 C32 C34A 121.53(15) . . . . ?
C23 C31 C32 C33B -113.67(17) . . . . ?
C23 C31 C32 C33A -79.8(8) . . . . ?
C23 C31 C32 C34B 155.7(15) . . . . ?
C23 C31 C30 C29 3.1(2) . . . . ?
C23 C24 C28 C29 3.0(2) . . . . ?
C23 C24 C25 C26A -120.28(15) . . . . ?
C23 C24 C25 C27A 113.84(18) . . . . ?
C23 C24 C25 C27B 151.7(7) . . . . ?
C23 C24 C25 C26B -86.0(7) . . . . ?
C9 N2 C11 C19 -97.76(13) . . . . ?
C9 N2 C11 C12 85.90(14) . . . . ?
C9 N2 B2 N3 0.34(12) . . . . ?
C9 N2 B2 N1 179.42(10) . . . . ?
C46 C38 C39 C40 -178.13(11) . . . . ?
C46 C38 C39 C43 -0.47(17) . . . . ?
C46 C45 C44 C43 -0.3(2) . . . . ?
C59 C58 C57 C56 -177.99(11) . . . . ?
C19 C11 C12 C16 -3.14(17) . . . . ?
C19 C11 C12 C13 178.63(11) . . . . ?
C19 C18 C17 C16 -1.6(2) . . . . ?
C10 N3 C23 C31 104.83(12) . . . . ?
C10 N3 C23 C24 -70.46(14) . . . . ?
C10 N3 B2 N1 -179.32(13) . . . . ?
C10 N3 B2 N2 -0.43(12) . . . . ?
C39 C38 C46 C45 1.15(17) . . . . ?
C39 C38 C46 C47 -179.31(11) . . . . ?
C39 C43 C44 C45 1.0(2) . . . . ?
C57 C58 C59 C60 -107.37(13) . . . . ?
C57 C58 C59 C61 17.86(16) . . . . ?
C52 C51 C55 C56 176.69(11) . . . . ?
C1 O1 B1 N4 -176.33(10) . . . . ?
C1 O1 B1 N1 5.00(16) . . . . ?
C1 C3 C8 C7 -179.72(13) . . . . ?
C1 C3 C4 C5 179.92(13) . . . . ?
C12 C11 C19 C20 -175.18(11) . . . . ?
C12 C11 C19 C18 2.93(17) . . . . ?
C55 C51 C52 C54 17.25(16) . . . . ?
C55 C51 C52 C53 -106.18(13) . . . . ?
C31 C23 C24 C28 -1.89(18) . . . . ?
C31 C23 C24 C25 177.28(12) . . . . ?
C31 C30 C29 C28 -2.1(2) . . . . ?
C40 C39 C43 C44 177.04(12) . . . . ?
C3 C8 C7 C6 -0.3(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C20 C19 C18 C17 177.61(12) . . . . ?
C45 C46 C47 C48 -54.74(16) . . . . ?
C45 C46 C47 C49 68.57(15) . . . . ?
C24 C23 C31 C32 175.40(12) . . . . ?
C24 C23 C31 C30 -1.09(18) . . . . ?
C24 C28 C29 C30 -1.1(2) . . . . ?
C47 C46 C45 C44 179.67(12) . . . . ?
C18 C19 C20 C22A -96.4(2) . . . . ?
C18 C19 C20 C21A 26.6(3) . . . . ?
C18 C19 C20 C21B 53.5(17) . . . . ?
C18 C19 C20 C22B -83.6(14) . . . . ?
C18 C17 C16 C12 1.4(2) . . . . ?
C43 C39 C40 C42 25.73(17) . . . . ?
C43 C39 C40 C41 -97.99(14) . . . . ?
C16 C12 C13 C15 28.31(18) . . . . ?
C16 C12 C13 C14 -95.98(15) . . . . ?
C13 C12 C16 C17 179.14(12) . . . . ?
C32 C31 C30 C29 -173.48(13) . . . . ?
C8 C3 C4 C5 0.0(2) . . . . ?
C8 C7 C6 C5 0.3(2) . . . . ?
C2 C1 C3 C8 168.97(13) . . . . ?
C2 C1 C3 C4 -10.9(2) . . . . ?
C30 C31 C32 C34A -62.04(18) . . . . ?
C30 C31 C32 C33B 62.76(19) . . . . ?
C30 C31 C32 C33A 96.6(8) . . . . ?
C30 C31 C32 C34B -27.9(15) . . . . ?
C28 C24 C25 C26A 58.87(19) . . . . ?
C28 C24 C25 C27A -67.0(2) . . . . ?
C28 C24 C25 C27B -29.2(7) . . . . ?
C28 C24 C25 C26B 93.2(7) . . . . ?
B3 N6 C37 C36 -1.09(13) . . . . ?
B3 N6 C50 C58 -112.49(13) . . . . ?
B3 N6 C50 C51 69.51(15) . . . . ?
B3 N4 B1 O1 12.83(16) . . . . ?
B3 N4 B1 N1 -168.63(11) . . . . ?
B3 N5 C36 C37 0.32(13) . . . . ?
B3 N5 C38 C46 -108.73(14) . . . . ?
B3 N5 C38 C39 74.50(16) . . . . ?
B1 O1 C1 C3 -93.94(13) . . . . ?
B1 O1 C1 C2 88.60(15) . . . . ?
B1 N4 B3 N6 -141.00(12) . . . . ?
B1 N4 B3 N5 43.28(18) . . . . ?
B1 N1 B2 N3 -22.3(2) . . . . ?
B1 N1 B2 N2 158.97(13) . . . . ?
C4 C3 C8 C7 0.2(2) . . . . ?
B2 N3 C23 C31 -58.20(17) . . . . ?
B2 N3 C23 C24 126.52(13) . . . . ?
B2 N3 C10 C9 0.38(13) . . . . ?
B2 N1 B1 O1 -165.29(13) . . . . ?
B2 N1 B1 N4 16.2(2) . . . . ?
B2 N2 C11 C19 73.32(15) . . . . ?
B2 N2 C11 C12 -103.02(13) . . . . ?
B2 N2 C9 C10 -0.11(13) . . . . ?
C25 C24 C28 C29 -176.19(13) . . . . ?
C7 C6 C5 C4 -0.1(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_419jtaec23_auto
_database_code_depnum_ccdc_archive 'CCDC 2377741'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 B N3 S'
_chemical_formula_sum            'C27 H36 B N3 S'
_chemical_formula_weight         445.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 B2 H2 N2'
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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.90996(6)
_cell_length_b                   9.55705(3)
_cell_length_c                   33.35081(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.9584(3)
_cell_angle_gamma                90
_cell_volume                     5369.63(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    83846
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7930
_cell_measurement_theta_min      2.6490
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            109063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.012
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  19.00   0.50    0.05    --   -6.75  31.00-117.00   50
  2  ω    -59.00 -33.00   0.50    0.05    --   -6.75 -31.00  82.00   52
  3  ω     60.00 109.00   0.50    0.05    --   57.22  31.00-117.00   98
  4  ω      4.00  30.00   0.50    0.05    --   57.22 -31.00  82.00   52
  5  ω     71.00  96.00   0.50    0.05    --   69.91  31.00-117.00   50
  6  ω     85.00 110.00   0.50    0.05    --   84.03  31.00-117.00   50
  7  ω     17.00  43.00   0.50    0.05    --   57.22 -61.00 -90.00   52
  8  ω     25.00  61.00   0.50    0.05    --   57.22 -77.00  30.00   72
  9  ω     14.00  41.00   0.50    0.05    --   57.22 -61.00 -60.00   54
 10  ω     28.00  53.00   0.50    0.05    --   57.22 -61.00 120.00   50
 11  ω     16.00  58.00   0.50    0.05    --   57.22 -77.00-180.00   84
 12  ω     10.00  35.00   0.50    0.05    --   57.22 -61.00   0.00   50
 13  ω     19.00  52.00   0.50    0.05    --   69.91 -45.00-150.00   66
 14  ω     44.00  74.00   0.50    0.05    --   69.91 -94.00 -30.00   60
 15  ω     19.00  44.00   0.50    0.05    --   69.91 -45.00 -30.00   50
 16  ω     21.00  47.00   0.50    0.05    --   69.91 -45.00  90.00   52
 17  ω     19.00  51.00   0.50    0.05    --   69.91 -45.00 120.00   64
 18  ω     19.00  49.00   0.50    0.05    --   69.91 -45.00 -60.00   60
 19  ω     76.00 120.00   0.50    0.05    --   69.91  45.00  90.00   88
 20  ω     99.00 125.00   0.50    0.05    --   84.03  45.00 -30.00   52
 21  ω     89.00 114.00   0.50    0.05    --   84.03  45.00-180.00   50
 22  ω     37.00  62.00   0.50    0.05    --   84.03 -61.00 -90.00   50
 23  ω     90.00 127.00   0.50    0.05    --   84.03  45.00-120.00   74
 24  ω    100.00 135.00   0.50    0.05    --   84.03  45.00   0.00   70
 25  ω     68.00  94.00   0.50    0.05    --   84.03 -94.00 -60.00   52
 26  ω     43.00  68.00   0.50    0.05    --   84.03 -77.00   0.00   50
 27  ω     37.00  62.00   0.50    0.05    --   84.03 -61.00 150.00   50
 28  ω     38.00  63.00   0.50    0.05    --   84.03 -61.00  30.00   50
 29  ω     71.00  98.00   0.50    0.05    --   84.03 -94.00 -90.00   54
 30  ω     57.00  82.00   0.50    0.05    --   84.03 -77.00 -30.00   50
 31  ω     40.00  69.00   0.50    0.05    --   84.03 -94.00  30.00   58
 32  ω     37.00  62.00   0.50    0.05    --   84.03 -61.00 -30.00   50
 33  ω     40.00  65.00   0.50    0.05    --   84.03 -61.00 -60.00   50
 34  ω     57.00  97.00   0.50    0.05    --   84.03-111.00  60.00   80
 35  ω     45.00  80.00   0.50    0.05    --   84.03 -77.00 -60.00   70
 36  ω     76.00 133.00   0.50    0.05    --   86.75  23.00-158.38  114
 37  ω     59.00 137.00   0.50    0.05    --   86.75  23.00 -25.34  156
 38  ω    108.00 140.00   0.50    0.05    --   86.75  25.00 128.72   64
 39  ω     65.00  96.00   0.50    0.05    --   86.75  25.00 128.72   62
 40  ω     62.00  94.00   0.50    0.05    --   86.75   6.00 144.26   64
 41  ω     58.00  93.00   0.50    0.05    --   86.75  23.00  63.61   70
 42  ω    110.00 135.00   0.50    0.05    --   86.75  23.00-100.04   50
 43  ω     58.00  95.00   0.50    0.05    --   86.75  23.00-100.04   74
 44  ω    105.00 139.00   0.50    0.05    --   86.75  25.00 158.54   68
 45  ω     86.00 131.00   0.50    0.05    --   86.75   6.00  72.56   90
 46  ω     67.00  93.00   0.50    0.05    --   86.75  25.00 158.54   52
 47  ω     54.00  90.00   0.50    0.05    --   86.75  22.00 104.30   72
 48  ω     52.00  82.00   0.50    0.05    --   86.75   6.00  72.56   60
 49  ω    -20.00   9.00   0.50    0.05    --   -6.75  92.00  41.00   58
 50  ω     -1.00  33.00   0.50    0.05    --   -6.75  45.00-150.00   68
 51  ω    -40.00  -9.00   0.50    0.05    --   -6.75 -61.00 -30.00   62
 52  ω     -9.00  16.00   0.50    0.05    --   10.00 101.00-173.65   50
 53  ω     -2.00  27.00   0.50    0.05    --   14.00  97.00   7.97   58
 54  ω     11.00  37.00   0.50    0.05    --   22.00  90.00  13.62   52
 55  ω     16.00  41.00   0.50    0.05    --   26.00  87.00-104.58   50
 56  ω     14.00  39.00   0.50    0.05    --   26.00  91.00  97.37   50
 57  ω     13.00  38.00   0.50    0.05    --   26.00  92.00 -68.58   50
 58  ω     14.00  39.00   0.50    0.05    --   26.00  91.00-171.25   50
 59  ω     27.00  52.00   0.50    0.05    --   30.00  77.00  20.72   50
 60  ω     27.00  52.00   0.50    0.05    --   30.00  77.00 136.13   50
 61  ω     32.00  57.00   0.50    0.05    --   34.00  75.00 -23.33   50
 62  ω     31.00  56.00   0.50    0.05    --   34.00  77.00  39.47   50
 63  ω     31.00  56.00   0.50    0.05    --   34.00  77.00 149.02   50
 64  ω     32.00  57.00   0.50    0.05    --   34.00  74.00 -88.45   50
 65  ω     35.00  60.00   0.50    0.05    --   38.00  77.00 128.74   50
 66  ω     36.00  61.00   0.50    0.05    --   38.00  75.00 101.04   50
 67  ω     35.00  60.00   0.50    0.05    --   38.00  76.00-160.37   50
 68  ω     36.00  61.00   0.50    0.05    --   38.00  75.00 174.30   50
 69  ω     35.00  60.00   0.50    0.05    --   38.00  77.00  68.71   50
 70  ω     40.00  65.00   0.50    0.05    --   42.00  75.00 -62.44   50
 71  ω     40.00  65.00   0.50    0.05    --   42.00  74.00-109.08   50
 72  ω     39.00  64.00   0.50    0.05    --   42.00  77.00-149.96   50
 73  ω     40.00  65.00   0.50    0.05    --   42.00  75.00  74.66   50
 74  ω     43.00  68.00   0.50    0.05    --   46.00  76.00  75.01   50
 75  ω     44.00  69.00   0.50    0.05    --   46.00  75.00 102.02   50
 76  ω     43.00  68.00   0.50    0.05    --   46.00  77.00-110.28   50
 77  ω     47.00  72.00   0.50    0.05    --   50.00  77.00 -34.34   50
 78  ω     47.00  72.00   0.50    0.05    --   50.00  77.00-136.14   50
 79  ω     47.00  72.00   0.50    0.05    --   50.00  77.00-177.64   50
 80  ω     48.00  73.00   0.50    0.05    --   50.00  74.00  30.91   50
 81  ω     47.00  72.00   0.50    0.05    --   50.00  77.00 105.11   50
 82  ω     47.00  72.00   0.50    0.05    --   50.00  77.00   2.33   50
 83  ω     47.00  73.00   0.50    0.05    --   50.00  77.00 -83.72   52
 84  ω     47.00  72.00   0.50    0.05    --   50.00  77.00 -16.74   50
 85  ω     47.00  72.00   0.50    0.05    --   50.00  77.00 162.57   50
 86  ω     54.00  79.00   0.50    0.05    --   54.00  72.00  35.92   50
 87  ω     52.00  77.00   0.50    0.05    --   54.00  74.00-126.59   50
 88  ω     51.00  76.00   0.50    0.05    --   54.00  77.00 149.41   50
 89  ω     51.00  76.00   0.50    0.05    --   54.00  77.00 122.88   50
 90  ω     51.00  76.00   0.50    0.05    --   54.00  77.00-161.09   50
 91  ω     51.00  76.00   0.50    0.05    --   54.00  77.00 -45.60   50
 92  ω     54.00  79.00   0.50    0.05    --   54.00  71.00  45.26   50
 93  ω     51.00  76.00   0.50    0.05    --   54.00  77.00   5.29   50
 94  ω     51.00  76.00   0.50    0.05    --   54.00  77.00 106.72   50
 95  ω     51.00  76.00   0.50    0.05    --   54.00  77.00  67.61   50
 96  ω      5.00  37.00   0.50    0.05    --   57.22 -30.00 -90.00   64
 97  ω     13.00  40.00   0.50    0.05    --   57.22 -94.00  60.00   54
 98  ω      7.00  37.00   0.50    0.05    --   57.22 -30.00 150.00   60
 99  ω     18.00  52.00   0.50    0.05    --   57.22 -45.00-180.00   68
100  ω     47.00  72.00   0.50    0.05    --   57.22 -94.00  60.00   50
101  ω      4.00  35.00   0.50    0.05    --   57.22 -30.00  60.00   62
102  ω      4.00  37.00   0.50    0.05    --   57.22 -30.00 -60.00   66
103  ω     59.00  93.00   0.50    0.05    --   58.00  69.00 -34.76   68
104  ω     60.00 101.00   0.50    0.05    --   58.00  71.00 -82.85   82
105  ω     58.00  83.00   0.50    0.05    --   58.00  72.00  80.83   50
106  ω     58.00  83.00   0.50    0.05    --   58.00  71.00-115.81   50
107  ω     62.00  92.00   0.50    0.05    --   62.00  75.00 118.91   60
108  ω     62.00  87.00   0.50    0.05    --   62.00  71.00-152.61   50
109  ω     62.00  87.00   0.50    0.05    --   62.00  71.00 111.03   50
110  ω     63.00 105.00   0.50    0.05    --   62.00  70.00 145.24   84
111  ω     63.00  94.00   0.50    0.05    --   62.00  70.00-113.91   62
112  ω     66.00  91.00   0.50    0.05    --   66.00  72.00 157.31   50
113  ω     64.00 107.00   0.50    0.05    --   66.00  75.00-101.98   86
114  ω     66.00 100.00   0.50    0.05    --   66.00  73.00 170.97   68
115  ω     67.00  92.00   0.50    0.05    --   66.00  70.00  32.70   50
116  ω     65.00  96.00   0.50    0.05    --   66.00  73.00  41.70   62
117  ω     66.00  91.00   0.50    0.05    --   66.00  72.00-175.72   50
118  ω     75.00 116.00   0.50    0.05    --   69.91  45.00   0.00   82
119  ω     75.00 121.00   0.50    0.05    --   69.91  45.00 120.00   92
120  ω     76.00 119.00   0.50    0.05    --   69.91  45.00 -30.00   86
121  ω     75.00 121.00   0.50    0.05    --   69.91  45.00  30.00   92
122  ω     75.00 121.00   0.50    0.05    --   69.91  45.00-120.00   92
123  ω     19.00  44.00   0.50    0.05    --   69.91 -45.00-120.00   50
124  ω     78.00 104.00   0.50    0.05    --   69.91-125.00-150.00   52
125  ω     26.00  79.00   0.50    0.05    --   69.91 -94.00  90.00  106
126  ω     48.00  84.00   0.50    0.05    --   69.91 -94.00-120.00   72
127  ω     89.00 127.00   0.50    0.05    --   84.03  45.00  90.00   76
128  ω     89.00 114.00   0.50    0.05    --   84.03  45.00  30.00   50
129  ω     37.00  70.00   0.50    0.05    --   84.03 -61.00-150.00   66
130  ω     89.00 114.00   0.50    0.05    --   84.03  45.00 -30.00   50
131  ω     39.00  71.00   0.50    0.05    --   84.03 -61.00-180.00   64
132  ω     53.00  98.00   0.50    0.05    --   84.03 178.00  30.00   90
133  ω     52.00 101.00   0.50    0.05    --   84.03 178.00  60.00   98
134  ω     65.00  99.00   0.50    0.05    --   84.03 178.00-120.00   68
135  ω     89.00 114.00   0.50    0.05    --   84.03  45.00 -60.00   50
136  ω     82.00 108.00   0.50    0.05    --   84.03-111.00-180.00   52
137  ω     40.00  98.00   0.50    0.05    --   84.03 -94.00-180.00  116
138  ω     90.00 115.00   0.50    0.05    --   84.03  45.00  60.00   50
139  ω     38.00  68.00   0.50    0.05    --   84.03-111.00-180.00   60
140  ω     89.00 131.00   0.50    0.05    --   84.03  45.00-150.00   84
141  ω     83.00 108.00   0.50    0.05    --   84.03-111.00-120.00   50
142  ω     79.00 108.00   0.50    0.05    --   84.03-111.00 150.00   58
143  ω     38.00  63.00   0.50    0.05    --   84.03-111.00 150.00   50
144  ω     41.00 103.00   0.50    0.05    --   84.03-111.00  90.00  124
145  ω     38.00  67.00   0.50    0.05    --   84.03 -61.00-120.00   58
146  ω     89.00 114.00   0.50    0.05    --   84.03  45.00   0.00   50
147  ω     38.00  63.00   0.50    0.05    --   84.03-111.00-120.00   50
148  ω     72.00  97.00   0.50    0.05    --   84.03-111.00 -90.00   50
149  ω     40.00  66.00   0.50    0.05    --   84.03-111.00 -90.00   52
150  ω     67.00 124.00   0.50    0.05    --   84.03 178.00-180.00  114
151  ω    104.00 129.00   0.50    0.05    --   84.03 178.00 -30.00   50
152  ω     66.00 104.00   0.50    0.05    --   84.03 178.00 -90.00   76
153  ω     54.00  98.00   0.50    0.05    --   84.03 178.00 -30.00   88
154  ω     89.00 118.00   0.50    0.05    --   84.03  45.00 120.00   58
155  ω     89.00 123.00   0.50    0.05    --   84.03  45.00 -90.00   68
156  ω     94.00 120.00   0.50    0.05    --   84.03   0.00-180.00   52
157  ω     66.00 124.00   0.50    0.05    --   84.03 178.00 120.00  116
158  ω     83.00 108.00   0.50    0.05    --   84.03-111.00 -60.00   50
159  ω     40.00  74.00   0.50    0.05    --   84.03 -94.00 120.00   68
160  ω     38.00  64.00   0.50    0.05    --   84.03-111.00 -60.00   52
161  ω     89.00 114.00   0.50    0.05    --   84.03  45.00 150.00   50
162  ω     54.00  92.00   0.50    0.05    --   84.03   0.00-180.00   76
163  ω     78.00 125.00   0.50    0.05    --   84.03 178.00 -60.00   94
164  ω     71.00 108.00   0.50    0.05    --   84.03-111.00 120.00   74
165  ω     42.00 128.00   0.50    0.05    --   86.75  -2.00 -13.28  172
166  ω     43.00 118.00   0.50    0.05    --   86.75   0.00 -88.32  150
167  ω     77.00 108.00   0.50    0.05    --   86.75-111.00  35.03   62
168  ω     41.00  67.00   0.50    0.05    --   86.75-111.00  35.03   52
169  ω     38.00  63.00   0.50    0.05    --   86.75 -56.00  18.88   50
170  ω     49.00  95.00   0.50    0.05    --   86.75 -85.00 126.85   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160684000
_diffrn_orient_matrix_UB_12      -0.0614377000
_diffrn_orient_matrix_UB_13      0.0412194000
_diffrn_orient_matrix_UB_21      -0.0899255000
_diffrn_orient_matrix_UB_22      0.0183991000
_diffrn_orient_matrix_UB_23      -0.0105344000
_diffrn_orient_matrix_UB_31      -0.0044666000
_diffrn_orient_matrix_UB_32      -0.1478880000
_diffrn_orient_matrix_UB_33      -0.0184201000
_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                5414
_reflns_number_total             5534
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00094(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+3.8472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S1B-C1B \\sim S1A-C1B
 with sigma of 0.02
2. Rigid bond restraints
 C1B, S1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
S1A \\sim S1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(S1A) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(S1B) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C1A) = Uanis(C1B)
4. Rigid body (RIGU) restrains
 C1B, S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1B, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1A)=Sof(C1A)=1-FVAR(1)
 Sof(S1B)=Sof(C1B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C6(H6), C25(H25), C18(H18)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C9(H9), C10(H10), C23(H23), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C),
 C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C)
;
_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
S1B S 0.4753(2) 0.6495(3) 0.61410(9) 0.0407(5) Uani 0.65(2) 1 d . U P A 1
N2 N 0.48482(5) 0.12094(8) 0.66417(2) 0.01773(17) Uani 1 1 d . . . . .
N3 N 0.52811(5) 0.15351(9) 0.60213(2) 0.01912(18) Uani 1 1 d . . . . .
N1 N 0.49197(5) 0.37459(9) 0.63876(3) 0.02399(19) Uani 1 1 d . U . . .
C4 C 0.45397(6) 0.13402(10) 0.70284(3) 0.01781(19) Uani 1 1 d . . . . .
C16 C 0.54765(6) 0.21296(10) 0.56468(3) 0.0203(2) Uani 1 1 d . . . . .
C5 C 0.37151(6) 0.13744(10) 0.70486(3) 0.0207(2) Uani 1 1 d . . . . .
C12 C 0.50742(6) 0.14223(10) 0.73735(3) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.50191(6) -0.00906(10) 0.64748(3) 0.0207(2) Uani 1 1 d . . . . .
H2 H 0.496387 -0.097163 0.660135 0.025 Uiso 1 1 calc R U . . .
C3 C 0.52742(6) 0.01038(10) 0.61067(3) 0.0214(2) Uani 1 1 d . . . . .
H3 H 0.542535 -0.061799 0.593297 0.026 Uiso 1 1 calc R U . . .
C13 C 0.59640(6) 0.13728(11) 0.73459(3) 0.0236(2) Uani 1 1 d . . . . .
H13 H 0.606059 0.087466 0.709099 0.028 Uiso 1 1 calc R U . . .
C17 C 0.48738(6) 0.22461(11) 0.53308(3) 0.0238(2) Uani 1 1 d . . . . .
C24 C 0.62475(6) 0.26253(11) 0.56138(3) 0.0238(2) Uani 1 1 d . . . . .
C11 C 0.47625(6) 0.15851(11) 0.77441(3) 0.0246(2) Uani 1 1 d . . . . .
H11 H 0.511265 0.166290 0.798160 0.029 Uiso 1 1 calc R U . . .
C9 C 0.34347(6) 0.15173(11) 0.74288(3) 0.0254(2) Uani 1 1 d . . . . .
H9 H 0.287878 0.153358 0.745204 0.031 Uiso 1 1 calc R U . . .
C6 C 0.31409(6) 0.12940(12) 0.66729(3) 0.0251(2) Uani 1 1 d . . . . .
H6 H 0.342716 0.085981 0.645406 0.030 Uiso 1 1 calc R U . . .
C10 C 0.39523(7) 0.16353(11) 0.77716(3) 0.0271(2) Uani 1 1 d . . . . .
H10 H 0.375038 0.175118 0.802667 0.032 Uiso 1 1 calc R U . . .
C25 C 0.69045(6) 0.24915(12) 0.59533(3) 0.0286(2) Uani 1 1 d . . . . .
H25 H 0.668141 0.198371 0.618022 0.034 Uiso 1 1 calc R U . . .
C18 C 0.40369(6) 0.17126(12) 0.53696(3) 0.0278(2) Uani 1 1 d . . . . .
H18 H 0.404616 0.115036 0.562284 0.033 Uiso 1 1 calc R U . . .
C23 C 0.64041(7) 0.32709(12) 0.52538(3) 0.0299(2) Uani 1 1 d . . . . .
H23 H 0.692153 0.362077 0.522377 0.036 Uiso 1 1 calc R U . . .
C21 C 0.50641(7) 0.29015(13) 0.49774(3) 0.0301(2) Uani 1 1 d . . . . .
H21 H 0.466807 0.299913 0.475919 0.036 Uiso 1 1 calc R U . . .
C8 C 0.28798(7) 0.27655(13) 0.65354(4) 0.0322(3) Uani 1 1 d . . . . .
H8A H 0.260333 0.321854 0.674692 0.048 Uiso 1 1 calc R U . . .
H8B H 0.252162 0.269984 0.628896 0.048 Uiso 1 1 calc R U . . .
H8C H 0.334732 0.331927 0.648257 0.048 Uiso 1 1 calc R U . . .
C1B C 0.4824(5) 0.4903(7) 0.6271(2) 0.0214(9) Uani 0.65(2) 1 d . U P A 1
C14 C 0.63992(7) 0.05652(13) 0.76944(3) 0.0328(3) Uani 1 1 d . . . . .
H14A H 0.635638 0.107647 0.794628 0.049 Uiso 1 1 calc R U . . .
H14B H 0.696000 0.046542 0.764619 0.049 Uiso 1 1 calc R U . . .
H14C H 0.616015 -0.036378 0.771387 0.049 Uiso 1 1 calc R U . . .
C22 C 0.58192(7) 0.34102(13) 0.49399(3) 0.0327(3) Uani 1 1 d . . . . .
H22 H 0.593688 0.385712 0.469763 0.039 Uiso 1 1 calc R U . . .
C7 C 0.24132(7) 0.03920(13) 0.67332(4) 0.0341(3) Uani 1 1 d . . . . .
H7A H 0.258567 -0.054261 0.682460 0.051 Uiso 1 1 calc R U . . .
H7B H 0.208251 0.031449 0.647801 0.051 Uiso 1 1 calc R U . . .
H7C H 0.210528 0.082637 0.693574 0.051 Uiso 1 1 calc R U . . .
C20 C 0.34609(7) 0.29342(15) 0.54065(4) 0.0392(3) Uani 1 1 d . . . . .
H20A H 0.364449 0.351275 0.563875 0.059 Uiso 1 1 calc R U . . .
H20B H 0.293055 0.256854 0.544318 0.059 Uiso 1 1 calc R U . . .
H20C H 0.343937 0.350251 0.516124 0.059 Uiso 1 1 calc R U . . .
B1 B 0.50114(6) 0.22457(12) 0.63570(3) 0.0188(2) Uani 1 1 d . . . . .
C26 C 0.75980(7) 0.16252(15) 0.58204(4) 0.0398(3) Uani 1 1 d . . . . .
H26A H 0.740567 0.069907 0.573145 0.060 Uiso 1 1 calc R U . . .
H26B H 0.800316 0.152125 0.604687 0.060 Uiso 1 1 calc R U . . .
H26C H 0.782879 0.210100 0.559776 0.060 Uiso 1 1 calc R U . . .
C19 C 0.37472(7) 0.07579(14) 0.50192(4) 0.0385(3) Uani 1 1 d . . . . .
H19A H 0.370097 0.129898 0.476868 0.058 Uiso 1 1 calc R U . . .
H19B H 0.322751 0.036926 0.506743 0.058 Uiso 1 1 calc R U . . .
H19C H 0.412737 -0.000624 0.499705 0.058 Uiso 1 1 calc R U . . .
C15 C 0.62918(7) 0.28553(14) 0.73177(4) 0.0402(3) Uani 1 1 d . . . . .
H15A H 0.600718 0.334424 0.709061 0.060 Uiso 1 1 calc R U . . .
H15B H 0.685820 0.281168 0.727679 0.060 Uiso 1 1 calc R U . . .
H15C H 0.622022 0.336142 0.756755 0.060 Uiso 1 1 calc R U . . .
C27 C 0.71841(9) 0.39288(16) 0.61089(4) 0.0478(3) Uani 1 1 d . . . . .
H27A H 0.742075 0.443944 0.589423 0.072 Uiso 1 1 calc R U . . .
H27B H 0.758040 0.381166 0.633870 0.072 Uiso 1 1 calc R U . . .
H27C H 0.673022 0.445662 0.619345 0.072 Uiso 1 1 calc R U . . .
S1A S 0.5020(12) 0.6460(5) 0.61371(16) 0.0615(19) Uani 0.35(2) 1 d . U P A 2
C1A C 0.5021(6) 0.4899(14) 0.6282(4) 0.0214(9) Uani 0.35(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1B C1B 1.584(7) . ?
N2 C4 1.4379(11) . ?
N2 C2 1.4016(12) . ?
N2 B1 1.4155(13) . ?
N3 C16 1.4364(12) . ?
N3 C3 1.3974(13) . ?
N3 B1 1.4182(13) . ?
N1 C1B 1.178(7) . ?
N1 B1 1.4467(14) . ?
N1 C1A 1.173(14) . ?
C4 C5 1.4023(13) . ?
C4 C12 1.4028(13) . ?
C16 C17 1.4057(14) . ?
C16 C24 1.4004(14) . ?
C5 C9 1.3981(14) . ?
C5 C6 1.5195(14) . ?
C12 C13 1.5162(13) . ?
C12 C11 1.3935(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3490(14) . ?
C3 H3 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.5298(14) . ?
C13 C15 1.5273(16) . ?
C17 C18 1.5203(14) . ?
C17 C21 1.3968(15) . ?
C24 C25 1.5215(14) . ?
C24 C23 1.3955(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.3818(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3833(16) . ?
C6 H6 1.0000 . ?
C6 C8 1.5322(16) . ?
C6 C7 1.5300(15) . ?
C10 H10 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.5320(17) . ?
C25 C27 1.5288(17) . ?
C18 H18 1.0000 . ?
C18 C20 1.5321(16) . ?
C18 C19 1.5294(16) . ?
C23 H23 0.9500 . ?
C23 C22 1.3832(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3819(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S1A C1A 1.569(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C4 122.44(8) . . ?
C2 N2 B1 107.16(8) . . ?
B1 N2 C4 130.36(8) . . ?
C3 N3 C16 124.82(8) . . ?
C3 N3 B1 107.39(8) . . ?
B1 N3 C16 127.66(8) . . ?
C1B N1 B1 156.8(3) . . ?
C1A N1 B1 152.9(6) . . ?
C5 C4 N2 118.98(8) . . ?
C5 C4 C12 122.15(9) . . ?
C12 C4 N2 118.87(8) . . ?
C17 C16 N3 118.47(9) . . ?
C24 C16 N3 119.20(9) . . ?
C24 C16 C17 122.27(9) . . ?
C4 C5 C6 121.76(9) . . ?
C9 C5 C4 117.55(9) . . ?
C9 C5 C6 120.68(9) . . ?
C4 C12 C13 121.38(8) . . ?
C11 C12 C4 117.88(9) . . ?
C11 C12 C13 120.72(9) . . ?
N2 C2 H2 125.3 . . ?
C3 C2 N2 109.41(9) . . ?
C3 C2 H2 125.3 . . ?
N3 C3 H3 125.4 . . ?
C2 C3 N3 109.22(8) . . ?
C2 C3 H3 125.4 . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 112.61(9) . . ?
C12 C13 C15 110.01(9) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 111.20(9) . . ?
C16 C17 C18 121.98(9) . . ?
C21 C17 C16 117.59(10) . . ?
C21 C17 C18 120.41(9) . . ?
C16 C24 C25 122.54(9) . . ?
C23 C24 C16 117.67(9) . . ?
C23 C24 C25 119.79(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.06(9) . . ?
C10 C11 H11 119.5 . . ?
C5 C9 H9 119.4 . . ?
C10 C9 C5 121.17(9) . . ?
C10 C9 H9 119.4 . . ?
C5 C6 H6 107.9 . . ?
C5 C6 C8 110.32(9) . . ?
C5 C6 C7 112.57(9) . . ?
C8 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C7 C6 C8 110.01(9) . . ?
C11 C10 C9 120.16(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C26 110.98(9) . . ?
C24 C25 C27 111.19(10) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 111.21(10) . . ?
C17 C18 H18 107.8 . . ?
C17 C18 C20 110.75(10) . . ?
C17 C18 C19 111.97(9) . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 110.62(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.15(10) . . ?
C22 C23 H23 119.4 . . ?
C17 C21 H21 119.5 . . ?
C22 C21 C17 121.08(10) . . ?
C22 C21 H21 119.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C1B S1B 175.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.23(10) . . ?
C21 C22 H22 119.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 B1 N3 106.81(9) . . ?
N2 B1 N1 128.16(9) . . ?
N3 B1 N1 125.02(9) . . ?
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 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
N1 C1A S1A 171.6(8) . . ?

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
N2 C4 C5 C9 -179.34(9) . . . . ?
N2 C4 C5 C6 -0.72(14) . . . . ?
N2 C4 C12 C13 -0.13(14) . . . . ?
N2 C4 C12 C11 178.37(9) . . . . ?
N2 C2 C3 N3 0.19(11) . . . . ?
N3 C16 C17 C18 -2.40(15) . . . . ?
N3 C16 C17 C21 176.32(9) . . . . ?
N3 C16 C24 C25 3.30(15) . . . . ?
N3 C16 C24 C23 -176.30(9) . . . . ?
C4 N2 C2 C3 178.03(8) . . . . ?
C4 N2 B1 N3 -177.96(9) . . . . ?
C4 N2 B1 N1 1.28(17) . . . . ?
C4 C5 C9 C10 0.67(15) . . . . ?
C4 C5 C6 C8 -96.22(11) . . . . ?
C4 C5 C6 C7 140.48(10) . . . . ?
C4 C12 C13 C14 -142.89(10) . . . . ?
C4 C12 C13 C15 92.48(12) . . . . ?
C4 C12 C11 C10 1.30(15) . . . . ?
C16 N3 C3 C2 -176.33(9) . . . . ?
C16 N3 B1 N2 176.13(9) . . . . ?
C16 N3 B1 N1 -3.14(16) . . . . ?
C16 C17 C18 C20 107.40(12) . . . . ?
C16 C17 C18 C19 -128.62(11) . . . . ?
C16 C17 C21 C22 0.29(17) . . . . ?
C16 C24 C25 C26 119.57(11) . . . . ?
C16 C24 C25 C27 -116.07(12) . . . . ?
C16 C24 C23 C22 -0.30(17) . . . . ?
C5 C4 C12 C13 179.54(9) . . . . ?
C5 C4 C12 C11 -1.96(14) . . . . ?
C5 C9 C10 C11 -1.31(16) . . . . ?
C12 C4 C5 C9 0.99(14) . . . . ?
C12 C4 C5 C6 179.61(9) . . . . ?
C12 C11 C10 C9 0.29(16) . . . . ?
C2 N2 C4 C5 -91.54(11) . . . . ?
C2 N2 C4 C12 88.14(11) . . . . ?
C2 N2 B1 N3 -0.06(10) . . . . ?
C2 N2 B1 N1 179.18(10) . . . . ?
C3 N3 C16 C17 85.22(12) . . . . ?
C3 N3 C16 C24 -97.43(12) . . . . ?
C3 N3 B1 N2 0.17(10) . . . . ?
C3 N3 B1 N1 -179.10(10) . . . . ?
C13 C12 C11 C10 179.81(10) . . . . ?
C17 C16 C24 C25 -179.46(10) . . . . ?
C17 C16 C24 C23 0.94(16) . . . . ?
C17 C21 C22 C23 0.32(19) . . . . ?
C24 C16 C17 C18 -179.66(10) . . . . ?
C24 C16 C17 C21 -0.94(16) . . . . ?
C24 C23 C22 C21 -0.31(18) . . . . ?
C11 C12 C13 C14 38.66(13) . . . . ?
C11 C12 C13 C15 -85.98(12) . . . . ?
C9 C5 C6 C8 82.36(12) . . . . ?
C9 C5 C6 C7 -40.95(13) . . . . ?
C6 C5 C9 C10 -177.96(10) . . . . ?
C25 C24 C23 C22 -179.91(11) . . . . ?
C18 C17 C21 C22 179.03(11) . . . . ?
C23 C24 C25 C26 -60.84(14) . . . . ?
C23 C24 C25 C27 63.51(14) . . . . ?
C21 C17 C18 C20 -71.28(13) . . . . ?
C21 C17 C18 C19 52.69(14) . . . . ?
C1B N1 B1 N2 -154.8(11) . . . . ?
C1B N1 B1 N3 24.3(12) . . . . ?
B1 N2 C4 C5 86.08(13) . . . . ?
B1 N2 C4 C12 -94.24(12) . . . . ?
B1 N2 C2 C3 -0.08(11) . . . . ?
B1 N3 C16 C17 -90.08(12) . . . . ?
B1 N3 C16 C24 87.26(13) . . . . ?
B1 N3 C3 C2 -0.23(11) . . . . ?
C1A N1 B1 N2 167.5(12) . . . . ?
C1A N1 B1 N3 -13.4(12) . . . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.854
