# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_SpAc-DtButHCzB
_database_code_depnum_ccdc_archive 'CCDC 2465301'
loop_
_audit_author_name
_audit_author_address
'Aidan McKay'
;University of St Andews
United Kingdom
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H72 B N3, C6 H14'
_chemical_formula_sum            'C77 H86 B N3'
_chemical_formula_weight         1064.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.22308(15)
_cell_length_b                   14.9476(3)
_cell_length_c                   18.1428(3)
_cell_angle_alpha                101.5082(14)
_cell_angle_beta                 96.1854(12)
_cell_angle_gamma                109.1976(13)
_cell_volume                     3013.22(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15460
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.3300
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59765
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.932
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      100
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -186.00  -8.00   0.50   15.00    --  -97.10  43.00 -50.00  356
  2  ω   -186.00  -8.00   0.50   15.00    --  -97.10  43.00 -50.00  356
  3  ω    -89.00  89.00   0.50    5.00    --    0.00  28.00-180.00  356
  4  ω    -84.00  94.00   0.50    5.00    --    5.00  43.00 -50.00  356
  5  ω   -186.00  -8.00   0.50   15.00    --  -97.10  54.00  72.81  356
  6  ω   -186.00  -8.00   0.50   15.00    --  -97.10  55.00-167.76  356
  7  ω   -186.00  -8.00   0.50   15.00    --  -97.10  55.00   2.55  356
  8  ω   -186.00  -8.00   0.50   15.00    --  -97.10  55.00-128.77  356
  9  ω   -186.00  -8.00   0.50   15.00    --  -97.10  55.00  10.81  356
 10  ω   -175.00 -36.00   0.50   15.00    --  -97.10  46.00-180.00  278
 11  ω   -185.00-151.00   0.50   15.00    --  -97.10  55.00  50.37   68
 12  ω   -132.00 -43.00   0.50   15.00    --  -97.10  55.00  50.37  178
 13  ω   -182.00-122.00   0.50   15.00    --  -97.10  55.00 -61.44  120
 14  ω    -91.00 -64.00   0.50   15.00    --  -97.10  55.00 -78.83   54
 15  ω   -186.00-101.00   0.50   15.00    --  -97.10  55.00 -78.83  170
 16  ω   -185.00-158.00   0.50   15.00    --  -97.10  55.00 147.58   54
 17  ω   -105.00 -29.00   0.50   15.00    --  -97.10  55.00 147.58  152
 18  ω   -186.00  -8.00   0.50   15.00    --  -97.10  55.00 128.50  356
 19  ω   -181.00-131.00   0.50   15.00    --  -97.10  54.00  93.70  100
 20  ω   -105.00 -10.00   0.50   15.00    --  -97.10  54.00  93.70  190
;
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000568000
_diffrn_orient_matrix_UB_12      -0.0765260000
_diffrn_orient_matrix_UB_13      0.0456631000
_diffrn_orient_matrix_UB_21      0.1292685000
_diffrn_orient_matrix_UB_22      0.0607995000
_diffrn_orient_matrix_UB_23      0.0383737000
_diffrn_orient_matrix_UB_31      -0.0418167000
_diffrn_orient_matrix_UB_32      0.0561494000
_diffrn_orient_matrix_UB_33      0.0649967000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9241
_reflns_number_total             12131
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         12131
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.062
_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)+(0.0642P)²+1.5886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          
;
C5 and C6, and C15 and C16 on the fused cyclo-hexane rings were both disordered
 and were modelled over two positions with C-C distances restrained to be
 chemically reasonable.
tert-butyl groups on C60 and C72 both showed rotational disorder and were split
 in two parts with C-C distances and methyl...methyl distances restrained along
 with various thermal restraints retained on both major and minor parts. 
One hexane solvate showed symmetry induced disorder and was modelled with a
 full hexane placed using FragmentDB and refined in PART -1 at half occupancy
 with geometric restraints from FragmentDB retained as well as thermal
 restraints. Attempts to further split the solvent resulted in destabilisation
 of the model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C16B = C5B-C4
 1.545 with sigma of 0.02
 C74B-C72 = C74A-C72 = C75B-C72 = C75A-C72 = C73A-C72 = C73B-C72
 1.53 with sigma of 0.005
 C5B-C4 = C6B-C5B = C7-C6B
 1.54 with sigma of 0.005
 C5A-C4 = C6A-C5A = C7-C6A
 1.54 with sigma of 0.005
 C17-C16A = C16A-C15A = C15A-C14
 1.54 with sigma of 0.005
 C15B-C14 = C16B-C15B = C17-C16B
 1.54 with sigma of 0.005
 C92-C91 = C96-C95
 1.52 with sigma of 0.005
 C61A-C60 = C61B-C60 = C63A-C60 = C63B-C60 = C62A-C60 = C62B-C60
 1.53 with sigma of 0.005
 C95-C94 = C94-C93 = C93-C92
 1.54 with sigma of 0.01
 C61A-C61B = C61B-C63A = C62B-C61A = C62B-C62A = C63B-C62A = C63B-C63A
 -1 with sigma of 0.02
 C94-C92
 2.54 with sigma of 0.04
 C91-C93 = C92-C94 = C94-C96 = C93-C95
 2.53 with sigma of 0.04
 C96-C94
 2.53 with sigma of 0.04
 C61B-C62B = C63B-C62B = C61B-C63B
 2.5 with sigma of 0.04
 C61A-C63A = C63A-C62A = C62A-C61A
 2.5 with sigma of 0.04
 C6B-C60 \\sim C6A-C60
 with sigma of 0.02
 C72-C15B \\sim C72-C15A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C96 \\sim C91: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq: with sigma of 0.007 and sigma for
terminal atoms of 0.014
Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C63B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(C63B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C73A, C73B, C74A, C74B, C75A, C75B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C92, C93, C94, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H7BC)=Sof(H7BD)=
 Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62B)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6A)=Sof(H7AA)=
 Sof(H7AB)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62A)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(H17C)=Sof(H17D)=
 Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C75B)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C15B)=Sof(H15B)=1-FVAR(2)
 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(H14A)=Sof(H14B)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H17A)=Sof(H17B)=Sof(C74A)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(2)
 Fixed Sof: C91(0.5) H91A(0.5) H91B(0.5) H91C(0.5) C92(0.5) H92A(0.5)
 H92B(0.5) C93(0.5) H93A(0.5) H93B(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5)
 H95A(0.5) H95B(0.5) C96(0.5) H96A(0.5) H96B(0.5) H96C(0.5)
6.a Ternary CH refined with riding coordinates:
 C6A(H6A), C15A(H15A), C15B(H15B), C6B(H6B)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4AA,H4AB), C4(H4BC,H4BD), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C7(H7AA,H7AB),
 C7(H7BC,H7BD), C14(H14A,H14B), C14(H14C,H14D), C16A(H16A,H16B), C16B(H16C,
 H16D), C17(H17A,H17B), C17(H17C,H17D), C82(H82A,H82B), C83(H83A,H83B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C10(H10), C11(H11), C13(H13), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
6.d Idealised Me refined with riding coordinates:
 C91(H91A,H91B,H91C), C96(H96A,H96B,H96C)
6.e Idealised Me refined as rotating group:
 C73A(H73A,H73B,H73C), C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F), C62A(H62A,
 H62B,H62C), C62B(H62D,H62E,H62F), C63A(H63A,H63B,H63C), C63B(H63D,H63E,H63F),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73B(H73D,H73E,H73F),
 C74A(H74A,H74B,H74C), C74B(H74D,H74E,H74F), C75A(H75A,H75B,H75C), C75B(H75D,
 H75E,H75F), C81(H81A,H81B,H81C)
;
_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
N21 N 0.44104(12) 0.50997(10) 0.37387(8) 0.0276(3) Uani 1 1 d . . . . .
N33 N 0.53407(12) 0.34608(10) 0.14288(8) 0.0279(3) Uani 1 1 d . . . . .
N34 N 0.17479(12) 0.18528(10) 0.22929(8) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.34829(15) 0.27038(12) 0.18265(10) 0.0278(4) Uani 1 1 d . . . . .
H1 H 0.325321 0.216841 0.138786 0.033 Uiso 1 1 calc R U . . .
C2 C 0.27612(14) 0.27191(12) 0.23642(10) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.30440(15) 0.35037(12) 0.29957(10) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.253247 0.349884 0.335498 0.033 Uiso 1 1 calc R U . . .
C4 C 0.24839(16) 0.49128(14) 0.42987(11) 0.0368(4) Uani 1 1 d D . . . .
H4AA H 0.230212 0.432537 0.450437 0.044 Uiso 0.827(4) 1 calc R U P A 1
H4AB H 0.204564 0.471643 0.376560 0.044 Uiso 0.827(4) 1 calc R U P A 1
H4BC H 0.220495 0.419151 0.411553 0.044 Uiso 0.173(4) 1 calc R U P A 2
H4BD H 0.205294 0.516098 0.394385 0.044 Uiso 0.173(4) 1 calc R U P A 2
C73A C 0.4844(3) -0.0149(3) -0.1549(3) 0.0616(13) Uani 0.718(5) 1 d D . P B 1
H73A H 0.406684 -0.013133 -0.172546 0.092 Uiso 0.718(5) 1 calc R U P B 1
H73B H 0.481371 -0.044495 -0.111238 0.092 Uiso 0.718(5) 1 calc R U P B 1
H73C H 0.506848 -0.053924 -0.196601 0.092 Uiso 0.718(5) 1 calc R U P B 1
C5A C 0.21148(19) 0.56937(17) 0.47935(13) 0.0334(6) Uani 0.827(4) 1 d D . P A 1
H5AA H 0.220370 0.624047 0.454596 0.040 Uiso 0.827(4) 1 calc R U P A 1
H5AB H 0.127376 0.540252 0.482745 0.040 Uiso 0.827(4) 1 calc R U P A 1
C5B C 0.2245(10) 0.5202(7) 0.5118(4) 0.043(4) Uani 0.173(4) 1 d D . P A 2
H5BA H 0.138370 0.498540 0.510365 0.051 Uiso 0.173(4) 1 calc R U P A 2
H5BB H 0.257777 0.487061 0.545301 0.051 Uiso 0.173(4) 1 calc R U P A 2
C6A C 0.2868(2) 0.6089(2) 0.56037(17) 0.0290(8) Uani 0.827(4) 1 d D . P A 1
H6A H 0.283718 0.551281 0.581248 0.035 Uiso 0.827(4) 1 calc R U P A 1
C7 C 0.41570(15) 0.66174(13) 0.55547(11) 0.0316(4) Uani 1 1 d D . . . .
H7AA H 0.427118 0.729742 0.553092 0.038 Uiso 0.827(4) 1 calc R U P A 1
H7AB H 0.467452 0.664656 0.602477 0.038 Uiso 0.827(4) 1 calc R U P A 1
H7BC H 0.452166 0.733558 0.563790 0.038 Uiso 0.173(4) 1 calc R U P A 2
H7BD H 0.444840 0.644020 0.601485 0.038 Uiso 0.173(4) 1 calc R U P A 2
C8 C 0.67364(15) 0.71533(13) 0.49941(10) 0.0305(4) Uani 1 1 d . . . . .
H8 H 0.682389 0.758882 0.547439 0.037 Uiso 1 1 calc R U . . .
C9 C 0.77008(16) 0.72525(13) 0.46210(11) 0.0315(4) Uani 1 1 d . . . . .
C10 C 0.75402(16) 0.66149(13) 0.39098(11) 0.0331(4) Uani 1 1 d . . . . .
H10 H 0.819488 0.669367 0.365732 0.040 Uiso 1 1 calc R U . . .
C11 C 0.81195(17) 0.55826(14) 0.21940(12) 0.0382(5) Uani 1 1 d . . . . .
H11 H 0.848137 0.616508 0.259216 0.046 Uiso 1 1 calc R U . . .
C12 C 0.87860(17) 0.53571(13) 0.16562(12) 0.0355(4) Uani 1 1 d . . . . .
C13 C 0.82493(16) 0.45124(13) 0.10569(11) 0.0331(4) Uani 1 1 d . . . . .
H13 H 0.868000 0.434633 0.067983 0.040 Uiso 1 1 calc R U . . .
C14 C 0.65702(16) 0.24485(13) -0.01880(11) 0.0336(4) Uani 1 1 d D . . . .
H14A H 0.733715 0.237606 -0.005026 0.040 Uiso 0.718(5) 1 calc R U P B 1
H14B H 0.663697 0.281459 -0.058977 0.040 Uiso 0.718(5) 1 calc R U P B 1
H14C H 0.712178 0.213672 -0.002307 0.040 Uiso 0.282(5) 1 calc R U P B 2
H14D H 0.695878 0.290014 -0.049213 0.040 Uiso 0.282(5) 1 calc R U P B 2
C15A C 0.5607(3) 0.1432(2) -0.0505(2) 0.0322(9) Uani 0.718(5) 1 d D . P B 1
H15A H 0.567294 0.102475 -0.013815 0.039 Uiso 0.718(5) 1 calc R U P B 1
C16A C 0.4416(2) 0.1566(2) -0.05160(14) 0.0347(8) Uani 0.718(5) 1 d D . P B 1
H16A H 0.377533 0.094298 -0.079108 0.042 Uiso 0.718(5) 1 calc R U P B 1
H16B H 0.439394 0.206813 -0.079381 0.042 Uiso 0.718(5) 1 calc R U P B 1
C16B C 0.4723(7) 0.1150(5) -0.0144(5) 0.054(3) Uani 0.282(5) 1 d D . P B 2
H16C H 0.523788 0.097392 0.021604 0.065 Uiso 0.282(5) 1 calc R U P B 2
H16D H 0.407188 0.054438 -0.043779 0.065 Uiso 0.282(5) 1 calc R U P B 2
C17 C 0.42158(18) 0.18837(16) 0.03092(12) 0.0463(6) Uani 1 1 d D . . . .
H17A H 0.349742 0.205336 0.029483 0.056 Uiso 0.718(5) 1 calc R U P B 1
H17B H 0.410557 0.133962 0.056199 0.056 Uiso 0.718(5) 1 calc R U P B 1
H17C H 0.371730 0.207699 -0.004804 0.056 Uiso 0.282(5) 1 calc R U P B 2
H17D H 0.373432 0.158234 0.066171 0.056 Uiso 0.282(5) 1 calc R U P B 2
C18 C 0.45500(15) 0.34816(12) 0.19349(10) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.49040(15) 0.43031(12) 0.25861(10) 0.0277(4) Uani 1 1 d . . . . .
C20 C 0.40913(15) 0.43027(12) 0.30978(10) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.37747(15) 0.53424(12) 0.43154(10) 0.0280(4) Uani 1 1 d . . . . .
C23 C 0.45131(15) 0.61245(12) 0.48745(10) 0.0284(4) Uani 1 1 d . . . . .
C24 C 0.56542(15) 0.64192(12) 0.46621(10) 0.0282(4) Uani 1 1 d . . . . .
C25 C 0.55522(15) 0.57848(12) 0.39518(10) 0.0286(4) Uani 1 1 d . . . . .
C26 C 0.64597(16) 0.58589(13) 0.35436(11) 0.0306(4) Uani 1 1 d . . . . .
C28 C 0.69429(16) 0.50005(13) 0.21838(11) 0.0329(4) Uani 1 1 d . . . . .
C29 C 0.64639(15) 0.41711(13) 0.15718(10) 0.0288(4) Uani 1 1 d . . . . .
C30 C 0.70900(16) 0.39177(13) 0.10129(10) 0.0301(4) Uani 1 1 d . . . . .
C31 C 0.63053(15) 0.30130(13) 0.04991(10) 0.0295(4) Uani 1 1 d . . . . .
C32 C 0.52616(16) 0.27496(13) 0.07470(10) 0.0296(4) Uani 1 1 d . . . . .
C35 C 0.30310(16) 0.12308(13) 0.29940(10) 0.0295(4) Uani 1 1 d . . . . .
H35 H 0.367929 0.181745 0.304134 0.035 Uiso 1 1 calc R U . . .
C36 C 0.31931(17) 0.05052(14) 0.33079(11) 0.0339(4) Uani 1 1 d . . . . .
H36 H 0.395416 0.059236 0.356498 0.041 Uiso 1 1 calc R U . . .
C37 C 0.22486(18) -0.03538(14) 0.32505(11) 0.0358(4) Uani 1 1 d . . . . .
H37 H 0.235774 -0.085198 0.346971 0.043 Uiso 1 1 calc R U . . .
C38 C 0.11519(17) -0.04703(13) 0.28704(10) 0.0330(4) Uani 1 1 d . . . . .
H38 H 0.050589 -0.105366 0.283586 0.040 Uiso 1 1 calc R U . . .
C39 C -0.02414(16) 0.00250(12) 0.20499(10) 0.0296(4) Uani 1 1 d . . . . .
C40 C -0.14917(16) 0.09810(14) 0.16998(11) 0.0348(4) Uani 1 1 d . . . . .
H40 H -0.215785 0.039796 0.162333 0.042 Uiso 1 1 calc R U . . .
C41 C -0.16658(17) 0.18040(14) 0.15599(12) 0.0379(4) Uani 1 1 d . . . . .
H41 H -0.243554 0.178614 0.138486 0.045 Uiso 1 1 calc R U . . .
C42 C -0.06924(17) 0.26573(14) 0.16805(12) 0.0371(4) Uani 1 1 d . . . . .
H42 H -0.079621 0.323263 0.159316 0.045 Uiso 1 1 calc R U . . .
C43 C 0.04293(16) 0.26768(13) 0.19271(11) 0.0320(4) Uani 1 1 d . . . . .
H43 H 0.108786 0.326617 0.200706 0.038 Uiso 1 1 calc R U . . .
C44 C 0.19151(15) 0.11080(12) 0.26052(9) 0.0264(4) Uani 1 1 d . . . . .
C45 C 0.09621(15) 0.02361(12) 0.25373(10) 0.0282(4) Uani 1 1 d . . . . .
C46 C -0.03781(15) 0.09731(12) 0.19486(10) 0.0285(4) Uani 1 1 d . . . . .
C47 C 0.06051(15) 0.18387(12) 0.20601(10) 0.0267(4) Uani 1 1 d . . . . .
C48 C -0.16486(18) -0.03461(18) 0.30377(12) 0.0456(5) Uani 1 1 d . . . . .
H48 H -0.127813 0.029024 0.337016 0.055 Uiso 1 1 calc R U . . .
C49 C -0.25892(19) -0.1037(2) 0.32208(14) 0.0566(7) Uani 1 1 d . . . . .
H49 H -0.287032 -0.086909 0.367734 0.068 Uiso 1 1 calc R U . . .
C50 C -0.3117(2) -0.1969(2) 0.27415(16) 0.0604(7) Uani 1 1 d . . . . .
H50 H -0.374653 -0.243697 0.287993 0.072 Uiso 1 1 calc R U . . .
C51 C -0.2746(2) -0.22290(17) 0.20676(15) 0.0528(6) Uani 1 1 d . . . . .
H51 H -0.311317 -0.286945 0.174119 0.063 Uiso 1 1 calc R U . . .
C52 C -0.1499(2) -0.23460(16) 0.05580(13) 0.0514(6) Uani 1 1 d . . . . .
H52 H -0.210954 -0.295790 0.050313 0.062 Uiso 1 1 calc R U . . .
C53 C -0.0827(2) -0.21976(17) 0.00008(13) 0.0535(6) Uani 1 1 d . . . . .
H53 H -0.097963 -0.271521 -0.044164 0.064 Uiso 1 1 calc R U . . .
C54 C 0.0067(2) -0.13117(16) 0.00705(12) 0.0463(5) Uani 1 1 d . . . . .
H54 H 0.051488 -0.122618 -0.032357 0.056 Uiso 1 1 calc R U . . .
C55 C 0.03120(18) -0.05405(14) 0.07199(11) 0.0368(4) Uani 1 1 d . . . . .
H55 H 0.092843 0.006813 0.077400 0.044 Uiso 1 1 calc R U . . .
C56 C -0.12612(16) -0.05972(14) 0.23664(11) 0.0351(4) Uani 1 1 d . . . . .
C57 C -0.18185(17) -0.15297(14) 0.18748(12) 0.0397(5) Uani 1 1 d . . . . .
C58 C -0.12660(18) -0.15829(14) 0.12026(12) 0.0387(5) Uani 1 1 d . . . . .
C59 C -0.03609(17) -0.06840(13) 0.12793(10) 0.0319(4) Uani 1 1 d . . . . .
C60 C 0.23969(16) 0.67519(13) 0.61680(11) 0.0359(4) Uani 1 1 d D . . . .
C61A C 0.3284(2) 0.7215(2) 0.69321(14) 0.0402(7) Uani 0.827(4) 1 d D . P A 1
H61A H 0.348473 0.670326 0.711470 0.060 Uiso 0.827(4) 1 calc R U P A 1
H61B H 0.293180 0.753572 0.731248 0.060 Uiso 0.827(4) 1 calc R U P A 1
H61C H 0.400079 0.769877 0.685487 0.060 Uiso 0.827(4) 1 calc R U P A 1
C61B C 0.2817(17) 0.6552(15) 0.6919(6) 0.067(5) Uani 0.173(4) 1 d D U P A 2
H61D H 0.273379 0.586221 0.683183 0.101 Uiso 0.173(4) 1 calc R U P A 2
H61E H 0.234014 0.669805 0.729452 0.101 Uiso 0.173(4) 1 calc R U P A 2
H61F H 0.364688 0.696660 0.711498 0.101 Uiso 0.173(4) 1 calc R U P A 2
C62A C 0.2222(3) 0.7577(2) 0.58552(18) 0.0468(7) Uani 0.827(4) 1 d D . P A 1
H62A H 0.295270 0.794666 0.570783 0.070 Uiso 0.827(4) 1 calc R U P A 1
H62B H 0.201780 0.801294 0.625001 0.070 Uiso 0.827(4) 1 calc R U P A 1
H62C H 0.158356 0.730129 0.540612 0.070 Uiso 0.827(4) 1 calc R U P A 1
C62B C 0.2768(17) 0.7863(5) 0.6282(13) 0.077(6) Uani 0.173(4) 1 d D U P A 2
H62D H 0.360820 0.817781 0.651008 0.115 Uiso 0.173(4) 1 calc R U P A 2
H62E H 0.230544 0.811060 0.662303 0.115 Uiso 0.173(4) 1 calc R U P A 2
H62F H 0.262693 0.801130 0.578574 0.115 Uiso 0.173(4) 1 calc R U P A 2
C63A C 0.1235(3) 0.6108(3) 0.6339(2) 0.0497(8) Uani 0.827(4) 1 d D . P A 1
H63A H 0.063934 0.582593 0.586757 0.075 Uiso 0.827(4) 1 calc R U P A 1
H63B H 0.096148 0.650670 0.672030 0.075 Uiso 0.827(4) 1 calc R U P A 1
H63C H 0.136175 0.558079 0.653993 0.075 Uiso 0.827(4) 1 calc R U P A 1
C63B C 0.1042(5) 0.6355(15) 0.6004(12) 0.077(7) Uani 0.173(4) 1 d D U P A 2
H63D H 0.075532 0.643445 0.550443 0.116 Uiso 0.173(4) 1 calc R U P A 2
H63E H 0.075774 0.671880 0.640318 0.116 Uiso 0.173(4) 1 calc R U P A 2
H63F H 0.074759 0.566021 0.600083 0.116 Uiso 0.173(4) 1 calc R U P A 2
C64 C 0.89025(16) 0.80362(13) 0.50196(11) 0.0340(4) Uani 1 1 d . . . . .
C65 C 0.98360(17) 0.81109(15) 0.45132(12) 0.0436(5) Uani 1 1 d . . . . .
H65A H 0.995663 0.748571 0.438503 0.065 Uiso 1 1 calc R U . . .
H65B H 1.057970 0.862892 0.478874 0.065 Uiso 1 1 calc R U . . .
H65C H 0.956969 0.826593 0.404166 0.065 Uiso 1 1 calc R U . . .
C66 C 0.93153(17) 0.77663(15) 0.57475(12) 0.0413(5) Uani 1 1 d . . . . .
H66A H 0.874090 0.774966 0.608679 0.062 Uiso 1 1 calc R U . . .
H66B H 1.008484 0.825584 0.601194 0.062 Uiso 1 1 calc R U . . .
H66C H 0.938334 0.712131 0.560756 0.062 Uiso 1 1 calc R U . . .
C67 C 0.87796(17) 0.90359(14) 0.52496(12) 0.0379(4) Uani 1 1 d . . . . .
H67A H 0.852716 0.921964 0.478910 0.057 Uiso 1 1 calc R U . . .
H67B H 0.954130 0.952654 0.552661 0.057 Uiso 1 1 calc R U . . .
H67C H 0.819152 0.900156 0.558036 0.057 Uiso 1 1 calc R U . . .
C68 C 1.01042(17) 0.59748(14) 0.17597(13) 0.0415(5) Uani 1 1 d . . . . .
C69 C 1.0497(2) 0.5977(2) 0.09878(16) 0.0762(10) Uani 1 1 d . . . . .
H69A H 0.999273 0.619683 0.066641 0.114 Uiso 1 1 calc R U . . .
H69B H 1.043326 0.531430 0.073263 0.114 Uiso 1 1 calc R U . . .
H69C H 1.131814 0.642200 0.106977 0.114 Uiso 1 1 calc R U . . .
C70 C 1.0810(2) 0.5557(2) 0.2250(2) 0.0772(9) Uani 1 1 d . . . . .
H70A H 1.164306 0.598254 0.236968 0.116 Uiso 1 1 calc R U . . .
H70B H 1.072928 0.490022 0.196862 0.116 Uiso 1 1 calc R U . . .
H70C H 1.050913 0.552077 0.272710 0.116 Uiso 1 1 calc R U . . .
C71 C 1.03765(19) 0.70407(15) 0.21650(15) 0.0502(6) Uani 1 1 d . . . . .
H71A H 1.023735 0.708461 0.269076 0.075 Uiso 1 1 calc R U . . .
H71B H 0.986407 0.730012 0.189039 0.075 Uiso 1 1 calc R U . . .
H71C H 1.120313 0.742305 0.217456 0.075 Uiso 1 1 calc R U . . .
C72 C 0.57684(17) 0.09082(15) -0.13023(12) 0.0469(6) Uani 1 1 d D . . . .
C73B C 0.4589(5) 0.0211(7) -0.1825(5) 0.046(2) Uani 0.282(5) 1 d D . P B 2
H73D H 0.412380 0.059360 -0.196998 0.069 Uiso 0.282(5) 1 calc R U P B 2
H73E H 0.414809 -0.024707 -0.155032 0.069 Uiso 0.282(5) 1 calc R U P B 2
H73F H 0.474760 -0.015442 -0.228708 0.069 Uiso 0.282(5) 1 calc R U P B 2
C74A C 0.6960(3) 0.0774(3) -0.1159(3) 0.0402(9) Uani 0.718(5) 1 d D . P B 1
H74A H 0.703837 0.033761 -0.161383 0.060 Uiso 0.718(5) 1 calc R U P B 1
H74B H 0.700071 0.048810 -0.071979 0.060 Uiso 0.718(5) 1 calc R U P B 1
H74C H 0.760048 0.141119 -0.105047 0.060 Uiso 0.718(5) 1 calc R U P B 1
C74B C 0.6680(14) 0.0477(13) -0.1071(12) 0.101(7) Uani 0.282(5) 1 d D U P B 2
H74D H 0.686189 0.012962 -0.153191 0.152 Uiso 0.282(5) 1 calc R U P B 2
H74E H 0.636476 0.001933 -0.076115 0.152 Uiso 0.282(5) 1 calc R U P B 2
H74F H 0.739966 0.100433 -0.077241 0.152 Uiso 0.282(5) 1 calc R U P B 2
C75A C 0.5798(6) 0.1469(5) -0.1915(3) 0.0665(18) Uani 0.718(5) 1 d D . P B 1
H75A H 0.643335 0.211081 -0.173562 0.100 Uiso 0.718(5) 1 calc R U P B 1
H75B H 0.504149 0.155650 -0.202125 0.100 Uiso 0.718(5) 1 calc R U P B 1
H75C H 0.593805 0.110210 -0.238362 0.100 Uiso 0.718(5) 1 calc R U P B 1
C75B C 0.6189(19) 0.1527(15) -0.1864(11) 0.087(7) Uani 0.282(5) 1 d D U P B 2
H75D H 0.617618 0.109934 -0.235328 0.130 Uiso 0.282(5) 1 calc R U P B 2
H75E H 0.699425 0.199085 -0.165396 0.130 Uiso 0.282(5) 1 calc R U P B 2
H75F H 0.566502 0.188758 -0.194588 0.130 Uiso 0.282(5) 1 calc R U P B 2
B27 B 0.61484(18) 0.51055(15) 0.27694(12) 0.0303(4) Uani 1 1 d . . . . .
C81 C 0.3122(3) 0.4977(3) 0.1093(2) 0.0854(10) Uani 1 1 d . . . . .
H81A H 0.249689 0.496285 0.069931 0.128 Uiso 1 1 calc R U . . .
H81B H 0.311731 0.539567 0.158211 0.128 Uiso 1 1 calc R U . . .
H81C H 0.298604 0.431220 0.114847 0.128 Uiso 1 1 calc R U . . .
C82 C 0.4286(2) 0.5373(2) 0.08646(17) 0.0638(7) Uani 1 1 d . . . . .
H82A H 0.490935 0.540504 0.127600 0.077 Uiso 1 1 calc R U . . .
H82B H 0.441957 0.605082 0.082484 0.077 Uiso 1 1 calc R U . . .
C83 C 0.4418(2) 0.47930(18) 0.01173(16) 0.0577(6) Uani 1 1 d . . . . .
H83A H 0.430124 0.411928 0.016047 0.069 Uiso 1 1 calc R U . . .
H83B H 0.378447 0.474953 -0.029273 0.069 Uiso 1 1 calc R U . . .
C91 C 0.5997(9) 0.2036(6) 0.6084(6) 0.097(2) Uani 0.5 1 d D U P C -1
H91A H 0.642151 0.203939 0.657558 0.145 Uiso 0.5 1 calc R U P C -1
H91B H 0.560637 0.251504 0.616830 0.145 Uiso 0.5 1 calc R U P C -1
H91C H 0.655651 0.220847 0.574132 0.145 Uiso 0.5 1 calc R U P C -1
C92 C 0.5074(8) 0.1017(6) 0.5722(6) 0.078(2) Uani 0.5 1 d D U P C -1
H92A H 0.434583 0.109510 0.549776 0.094 Uiso 0.5 1 calc R U P C -1
H92B H 0.488320 0.068015 0.613512 0.094 Uiso 0.5 1 calc R U P C -1
C93 C 0.5410(12) 0.0348(7) 0.5098(6) 0.064(2) Uani 0.5 1 d D U P C -1
H93A H 0.616245 0.029848 0.531102 0.077 Uiso 0.5 1 calc R U P C -1
H93B H 0.555049 0.066263 0.466828 0.077 Uiso 0.5 1 calc R U P C -1
C94 C 0.4489(14) -0.0698(7) 0.4776(8) 0.082(3) Uani 0.5 1 d D U P C -1
H94A H 0.439180 -0.101080 0.520929 0.098 Uiso 0.5 1 calc R U P C -1
H94B H 0.372725 -0.063183 0.460855 0.098 Uiso 0.5 1 calc R U P C -1
C95 C 0.4672(9) -0.1409(7) 0.4126(5) 0.102(3) Uani 0.5 1 d D U P C -1
H95A H 0.536869 -0.154044 0.433843 0.122 Uiso 0.5 1 calc R U P C -1
H95B H 0.492833 -0.103027 0.374620 0.122 Uiso 0.5 1 calc R U P C -1
C96 C 0.3794(12) -0.2409(8) 0.3654(7) 0.154(5) Uani 0.5 1 d D U P C -1
H96A H 0.384331 -0.291712 0.390969 0.230 Uiso 0.5 1 calc R U P C -1
H96B H 0.398465 -0.255040 0.314261 0.230 Uiso 0.5 1 calc R U P C -1
H96C H 0.299227 -0.239818 0.360785 0.230 Uiso 0.5 1 calc R U P C -1
C15B C 0.5435(6) 0.1654(6) -0.0691(4) 0.032(2) Uani 0.282(5) 1 d D . P B 2
H15B H 0.496987 0.196948 -0.096397 0.039 Uiso 0.282(5) 1 calc R U P B 2
C6B C 0.2806(5) 0.6317(7) 0.5444(9) 0.031(4) Uani 0.173(4) 1 d D . P A 2
H6B H 0.257493 0.661419 0.503451 0.037 Uiso 0.173(4) 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
N21 C20 1.403(2) . ?
N21 C22 1.428(2) . ?
N21 C25 1.390(2) . ?
N33 C18 1.406(2) . ?
N33 C29 1.391(2) . ?
N33 C32 1.432(2) . ?
N34 C2 1.439(2) . ?
N34 C44 1.407(2) . ?
N34 C47 1.407(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(2) . ?
C1 C18 1.396(2) . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C20 1.398(2) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5A 1.545(2) . ?
C4 C5B 1.549(5) . ?
C4 C22 1.489(2) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C73A C72 1.552(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.537(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.539(5) . ?
C6A H6A 1.0000 . ?
C6A C7 1.534(3) . ?
C6A C60 1.568(3) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C23 1.490(2) . ?
C7 C6B 1.540(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(3) . ?
C8 C24 1.388(2) . ?
C9 C10 1.394(3) . ?
C9 C64 1.534(2) . ?
C10 H10 0.9500 . ?
C10 C26 1.412(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C28 1.411(3) . ?
C12 C13 1.400(3) . ?
C12 C68 1.540(3) . ?
C13 H13 0.9500 . ?
C13 C30 1.387(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15A 1.535(3) . ?
C14 C31 1.489(2) . ?
C14 C15B 1.542(5) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.532(3) . ?
C15A C72 1.567(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17 1.549(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17 1.569(4) . ?
C16B C15B 1.537(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C32 1.491(2) . ?
C18 C19 1.433(2) . ?
C19 C20 1.431(2) . ?
C19 B27 1.548(3) . ?
C22 C23 1.358(2) . ?
C23 C24 1.438(2) . ?
C24 C25 1.405(2) . ?
C25 C26 1.386(2) . ?
C26 B27 1.536(3) . ?
C28 C29 1.395(2) . ?
C28 B27 1.534(3) . ?
C29 C30 1.401(2) . ?
C30 C31 1.438(2) . ?
C31 C32 1.360(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(3) . ?
C35 C44 1.403(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9500 . ?
C38 C45 1.385(3) . ?
C39 C45 1.532(2) . ?
C39 C46 1.524(3) . ?
C39 C56 1.534(2) . ?
C39 C59 1.537(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C40 C46 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C47 1.400(3) . ?
C44 C45 1.406(2) . ?
C46 C47 1.407(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(3) . ?
C48 C56 1.381(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(4) . ?
C51 H51 0.9500 . ?
C51 C57 1.397(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(4) . ?
C52 C58 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.401(3) . ?
C55 H55 0.9500 . ?
C55 C59 1.380(3) . ?
C56 C57 1.397(3) . ?
C57 C58 1.457(3) . ?
C58 C59 1.401(3) . ?
C60 C61A 1.542(3) . ?
C60 C61B 1.525(5) . ?
C60 C62A 1.521(3) . ?
C60 C62B 1.535(5) . ?
C60 C63A 1.535(3) . ?
C60 C63B 1.537(5) . ?
C60 C6B 1.553(13) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64 C65 1.530(3) . ?
C64 C66 1.538(3) . ?
C64 C67 1.530(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.529(3) . ?
C68 C70 1.528(4) . ?
C68 C71 1.524(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73B 1.545(5) . ?
C72 C74A 1.536(3) . ?
C72 C74B 1.520(5) . ?
C72 C75A 1.516(4) . ?
C72 C75B 1.528(5) . ?
C72 C15B 1.595(9) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.489(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.512(4) . ?
C83 C83 1.499(5) 2_665 ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.529(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.540(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.546(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.512(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.535(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C15B H15B 1.0000 . ?
C6B H6B 1.0000 . ?

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
C20 N21 C22 131.38(14) . . ?
C25 N21 C20 121.39(14) . . ?
C25 N21 C22 106.99(13) . . ?
C18 N33 C32 131.29(14) . . ?
C29 N33 C18 122.03(14) . . ?
C29 N33 C32 106.51(14) . . ?
C44 N34 C2 117.82(14) . . ?
C44 N34 C47 120.62(14) . . ?
C47 N34 C2 120.35(14) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C18 119.43(15) . . ?
C18 C1 H1 120.3 . . ?
C1 C2 N34 118.15(15) . . ?
C3 C2 N34 119.65(15) . . ?
C3 C2 C1 121.96(15) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C20 119.19(16) . . ?
C20 C3 H3 120.4 . . ?
H4AA C4 H4AB 108.4 . . ?
H4BC C4 H4BD 108.3 . . ?
C5A C4 H4AA 110.1 . . ?
C5A C4 H4AB 110.1 . . ?
C5B C4 H4BC 109.9 . . ?
C5B C4 H4BD 109.9 . . ?
C22 C4 H4AA 110.1 . . ?
C22 C4 H4AB 110.1 . . ?
C22 C4 H4BC 109.9 . . ?
C22 C4 H4BD 109.9 . . ?
C22 C4 C5A 108.20(15) . . ?
C22 C4 C5B 108.9(4) . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72 C73A H73A 109.5 . . ?
C72 C73A H73B 109.5 . . ?
C72 C73A H73C 109.5 . . ?
C4 C5A H5AA 109.4 . . ?
C4 C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A C4 111.3(2) . . ?
C6A C5A H5AA 109.4 . . ?
C6A C5A H5AB 109.4 . . ?
C4 C5B H5BA 109.6 . . ?
C4 C5B H5BB 109.6 . . ?
H5BA C5B H5BB 108.1 . . ?
C6B C5B C4 110.3(8) . . ?
C6B C5B H5BA 109.6 . . ?
C6B C5B H5BB 109.6 . . ?
C5A C6A H6A 107.3 . . ?
C5A C6A C60 113.3(2) . . ?
C7 C6A C5A 109.3(2) . . ?
C7 C6A H6A 107.3 . . ?
C7 C6A C60 112.1(2) . . ?
C60 C6A H6A 107.3 . . ?
C6A C7 H7AA 109.1 . . ?
C6A C7 H7AB 109.1 . . ?
H7AA C7 H7AB 107.8 . . ?
H7BC C7 H7BD 108.0 . . ?
C23 C7 C6A 112.59(17) . . ?
C23 C7 H7AA 109.1 . . ?
C23 C7 H7AB 109.1 . . ?
C23 C7 H7BC 109.4 . . ?
C23 C7 H7BD 109.4 . . ?
C23 C7 C6B 111.1(5) . . ?
C6B C7 H7BC 109.4 . . ?
C6B C7 H7BD 109.4 . . ?
C9 C8 H8 120.0 . . ?
C24 C8 H8 120.0 . . ?
C24 C8 C9 120.05(16) . . ?
C8 C9 C64 118.97(16) . . ?
C10 C9 C8 118.69(16) . . ?
C10 C9 C64 122.31(16) . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C26 123.69(17) . . ?
C26 C10 H10 118.2 . . ?
C12 C11 H11 117.9 . . ?
C12 C11 C28 124.18(17) . . ?
C28 C11 H11 117.9 . . ?
C11 C12 C13 118.24(17) . . ?
C11 C12 C68 120.61(17) . . ?
C13 C12 C68 120.96(16) . . ?
C12 C13 H13 119.9 . . ?
C30 C13 C12 120.10(17) . . ?
C30 C13 H13 119.9 . . ?
H14A C14 H14B 108.0 . . ?
H14C C14 H14D 108.0 . . ?
C15A C14 H14A 109.3 . . ?
C15A C14 H14B 109.3 . . ?
C31 C14 H14A 109.3 . . ?
C31 C14 H14B 109.3 . . ?
C31 C14 H14C 109.4 . . ?
C31 C14 H14D 109.4 . . ?
C31 C14 C15A 111.57(19) . . ?
C31 C14 C15B 111.1(4) . . ?
C15B C14 H14C 109.4 . . ?
C15B C14 H14D 109.4 . . ?
C14 C15A H15A 108.0 . . ?
C14 C15A C72 111.6(2) . . ?
C16A C15A C14 107.2(2) . . ?
C16A C15A H15A 108.0 . . ?
C16A C15A C72 113.9(3) . . ?
C72 C15A H15A 108.0 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A C17 110.8(2) . . ?
H16A C16A H16B 108.1 . . ?
C17 C16A H16A 109.5 . . ?
C17 C16A H16B 109.5 . . ?
H16C C16B H16D 108.5 . . ?
C17 C16B H16C 110.1 . . ?
C17 C16B H16D 110.1 . . ?
C15B C16B H16C 110.1 . . ?
C15B C16B H16D 110.1 . . ?
C15B C16B C17 107.8(6) . . ?
C16A C17 H17A 109.9 . . ?
C16A C17 H17B 109.9 . . ?
C16B C17 H17C 110.6 . . ?
C16B C17 H17D 110.6 . . ?
H17A C17 H17B 108.3 . . ?
H17C C17 H17D 108.7 . . ?
C32 C17 C16A 108.91(17) . . ?
C32 C17 C16B 105.8(3) . . ?
C32 C17 H17A 109.9 . . ?
C32 C17 H17B 109.9 . . ?
C32 C17 H17C 110.6 . . ?
C32 C17 H17D 110.6 . . ?
N33 C18 C19 117.77(15) . . ?
C1 C18 N33 120.99(15) . . ?
C1 C18 C19 121.16(16) . . ?
C18 C19 B27 121.72(16) . . ?
C20 C19 C18 116.77(15) . . ?
C20 C19 B27 121.28(15) . . ?
N21 C20 C19 118.10(15) . . ?
C3 C20 N21 120.45(15) . . ?
C3 C20 C19 121.31(15) . . ?
N21 C22 C4 127.57(15) . . ?
C23 C22 N21 109.29(15) . . ?
C23 C22 C4 122.80(16) . . ?
C22 C23 C7 124.96(16) . . ?
C22 C23 C24 107.94(15) . . ?
C24 C23 C7 126.97(15) . . ?
C8 C24 C23 134.43(16) . . ?
C8 C24 C25 118.68(16) . . ?
C25 C24 C23 106.88(15) . . ?
N21 C25 C24 108.84(15) . . ?
C26 C25 N21 126.99(16) . . ?
C26 C25 C24 124.17(16) . . ?
C10 C26 B27 129.70(17) . . ?
C25 C26 C10 114.66(16) . . ?
C25 C26 B27 115.63(16) . . ?
C11 C28 B27 129.78(17) . . ?
C29 C28 C11 114.52(16) . . ?
C29 C28 B27 115.55(16) . . ?
N33 C29 C28 126.88(16) . . ?
N33 C29 C30 109.56(15) . . ?
C28 C29 C30 123.53(16) . . ?
C13 C30 C29 119.40(16) . . ?
C13 C30 C31 134.08(17) . . ?
C29 C30 C31 106.50(15) . . ?
C30 C31 C14 126.72(16) . . ?
C32 C31 C14 125.05(16) . . ?
C32 C31 C30 108.23(15) . . ?
N33 C32 C17 128.44(16) . . ?
C31 C32 N33 109.19(15) . . ?
C31 C32 C17 122.23(16) . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C44 120.43(17) . . ?
C44 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.43(18) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 118.96(18) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C45 122.12(17) . . ?
C45 C38 H38 118.9 . . ?
C45 C39 C56 112.10(15) . . ?
C45 C39 C59 108.51(15) . . ?
C46 C39 C45 110.62(14) . . ?
C46 C39 C56 112.53(15) . . ?
C46 C39 C59 112.12(14) . . ?
C56 C39 C59 100.53(14) . . ?
C41 C40 H40 118.7 . . ?
C41 C40 C46 122.54(17) . . ?
C46 C40 H40 118.7 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.58(18) . . ?
C42 C41 H41 120.7 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.50(18) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C47 120.82(17) . . ?
C47 C43 H43 119.6 . . ?
C35 C44 N34 120.39(15) . . ?
C35 C44 C45 119.31(16) . . ?
C45 C44 N34 120.30(15) . . ?
C38 C45 C39 119.94(15) . . ?
C38 C45 C44 118.73(16) . . ?
C44 C45 C39 121.14(16) . . ?
C40 C46 C39 119.83(16) . . ?
C40 C46 C47 118.46(17) . . ?
C47 C46 C39 121.62(16) . . ?
C43 C47 N34 120.77(15) . . ?
C43 C47 C46 119.10(16) . . ?
C46 C47 N34 120.13(16) . . ?
C49 C48 H48 120.4 . . ?
C56 C48 H48 120.4 . . ?
C56 C48 C49 119.1(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(2) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C57 118.5(2) . . ?
C57 C51 H51 120.7 . . ?
C53 C52 H52 120.7 . . ?
C53 C52 C58 118.7(2) . . ?
C58 C52 H52 120.7 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.5(2) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.7 . . ?
C59 C55 C54 118.54(19) . . ?
C59 C55 H55 120.7 . . ?
C48 C56 C39 128.73(17) . . ?
C48 C56 C57 120.21(18) . . ?
C57 C56 C39 111.07(17) . . ?
C51 C57 C58 130.8(2) . . ?
C56 C57 C51 120.5(2) . . ?
C56 C57 C58 108.69(17) . . ?
C52 C58 C57 130.7(2) . . ?
C52 C58 C59 120.2(2) . . ?
C59 C58 C57 109.03(16) . . ?
C55 C59 C39 128.56(17) . . ?
C55 C59 C58 120.82(17) . . ?
C58 C59 C39 110.58(16) . . ?
C61A C60 C6A 109.55(18) . . ?
C61B C60 C62B 108.3(10) . . ?
C61B C60 C63B 108.4(11) . . ?
C61B C60 C6B 117.2(7) . . ?
C62A C60 C6A 112.5(2) . . ?
C62A C60 C61A 107.9(2) . . ?
C62A C60 C63A 110.5(2) . . ?
C62B C60 C63B 105.5(11) . . ?
C62B C60 C6B 109.3(8) . . ?
C63A C60 C6A 108.8(2) . . ?
C63A C60 C61A 107.5(2) . . ?
C63B C60 C6B 107.6(8) . . ?
C60 C61A H61A 109.5 . . ?
C60 C61A H61B 109.5 . . ?
C60 C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60 C61B H61D 109.5 . . ?
C60 C61B H61E 109.5 . . ?
C60 C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60 C62A H62A 109.5 . . ?
C60 C62A H62B 109.5 . . ?
C60 C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60 C62B H62D 109.5 . . ?
C60 C62B H62E 109.5 . . ?
C60 C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60 C63A H63A 109.5 . . ?
C60 C63A H63B 109.5 . . ?
C60 C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C60 C63B H63D 109.5 . . ?
C60 C63B H63E 109.5 . . ?
C60 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C9 C64 C66 107.90(15) . . ?
C65 C64 C9 112.65(15) . . ?
C65 C64 C66 108.98(17) . . ?
C65 C64 C67 108.55(16) . . ?
C67 C64 C9 109.92(16) . . ?
C67 C64 C66 108.76(16) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C12 111.38(18) . . ?
C70 C68 C12 108.24(18) . . ?
C70 C68 C69 110.7(2) . . ?
C71 C68 C12 111.79(17) . . ?
C71 C68 C69 106.44(19) . . ?
C71 C68 C70 108.2(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73A C72 C15A 108.7(2) . . ?
C73B C72 C15B 105.7(4) . . ?
C74A C72 C73A 104.5(3) . . ?
C74A C72 C15A 105.9(2) . . ?
C74B C72 C73B 118.3(8) . . ?
C74B C72 C75B 109.9(11) . . ?
C74B C72 C15B 121.5(8) . . ?
C75A C72 C73A 113.7(4) . . ?
C75A C72 C15A 115.2(3) . . ?
C75A C72 C74A 108.0(3) . . ?
C75B C72 C73B 96.4(10) . . ?
C75B C72 C15B 100.8(9) . . ?
C72 C73B H73D 109.5 . . ?
C72 C73B H73E 109.5 . . ?
C72 C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72 C74A H74A 109.5 . . ?
C72 C74A H74B 109.5 . . ?
C72 C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72 C74B H74D 109.5 . . ?
C72 C74B H74E 109.5 . . ?
C72 C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C72 C75A H75A 109.5 . . ?
C72 C75A H75B 109.5 . . ?
C72 C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C72 C75B H75D 109.5 . . ?
C72 C75B H75E 109.5 . . ?
C72 C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C26 B27 C19 115.65(16) . . ?
C28 B27 C19 115.85(16) . . ?
C28 B27 C26 128.32(16) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 108.5 . . ?
C81 C82 H82B 108.5 . . ?
C81 C82 C83 115.1(3) . . ?
H82A C82 H82B 107.5 . . ?
C83 C82 H82A 108.5 . . ?
C83 C82 H82B 108.5 . . ?
C82 C83 H83A 108.6 . . ?
C82 C83 H83B 108.6 . . ?
C83 C83 C82 114.8(3) 2_665 . ?
C83 C83 H83A 108.6 2_665 . ?
C83 C83 H83B 108.6 2_665 . ?
H83A C83 H83B 107.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C91 C92 H92A 108.1 . . ?
C91 C92 H92B 108.1 . . ?
C91 C92 C93 116.6(8) . . ?
H92A C92 H92B 107.3 . . ?
C93 C92 H92A 108.1 . . ?
C93 C92 H92B 108.1 . . ?
C92 C93 H93A 108.4 . . ?
C92 C93 H93B 108.4 . . ?
C92 C93 C94 115.4(6) . . ?
H93A C93 H93B 107.5 . . ?
C94 C93 H93A 108.4 . . ?
C94 C93 H93B 108.4 . . ?
C93 C94 H94A 107.1 . . ?
C93 C94 H94B 107.1 . . ?
H94A C94 H94B 106.8 . . ?
C95 C94 C93 120.9(8) . . ?
C95 C94 H94A 107.1 . . ?
C95 C94 H94B 107.1 . . ?
C94 C95 H95A 105.2 . . ?
C94 C95 H95B 105.2 . . ?
C94 C95 C96 128.5(10) . . ?
H95A C95 H95B 105.9 . . ?
C96 C95 H95A 105.2 . . ?
C96 C95 H95B 105.2 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C14 C15B C72 109.7(5) . . ?
C14 C15B H15B 109.4 . . ?
C16B C15B C14 106.5(5) . . ?
C16B C15B C72 112.2(5) . . ?
C16B C15B H15B 109.4 . . ?
C72 C15B H15B 109.4 . . ?
C5B C6B C7 108.6(7) . . ?
C5B C6B C60 116.5(7) . . ?
C5B C6B H6B 106.2 . . ?
C7 C6B C60 112.5(7) . . ?
C7 C6B H6B 106.2 . . ?
C60 C6B H6B 106.2 . . ?

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
N21 C22 C23 C7 177.12(16) . . . . ?
N21 C22 C23 C24 1.0(2) . . . . ?
N21 C25 C26 C10 -178.48(18) . . . . ?
N21 C25 C26 B27 0.9(3) . . . . ?
N33 C18 C19 C20 -179.27(15) . . . . ?
N33 C18 C19 B27 -4.7(3) . . . . ?
N33 C29 C30 C13 -178.15(17) . . . . ?
N33 C29 C30 C31 0.6(2) . . . . ?
N34 C2 C3 C20 173.84(16) . . . . ?
N34 C44 C45 C38 -178.22(16) . . . . ?
N34 C44 C45 C39 6.9(2) . . . . ?
C1 C2 C3 C20 -0.4(3) . . . . ?
C1 C18 C19 C20 -2.5(3) . . . . ?
C1 C18 C19 B27 172.09(17) . . . . ?
C2 N34 C44 C35 2.1(2) . . . . ?
C2 N34 C44 C45 -178.56(15) . . . . ?
C2 N34 C47 C43 -2.9(2) . . . . ?
C2 N34 C47 C46 176.34(15) . . . . ?
C2 C1 C18 N33 175.69(16) . . . . ?
C2 C1 C18 C19 -1.0(3) . . . . ?
C2 C3 C20 N21 -178.89(16) . . . . ?
C2 C3 C20 C19 -3.3(3) . . . . ?
C4 C5A C6A C7 63.8(3) . . . . ?
C4 C5A C6A C60 -170.47(19) . . . . ?
C4 C5B C6B C7 -66.3(13) . . . . ?
C4 C5B C6B C60 165.4(7) . . . . ?
C4 C22 C23 C7 3.4(3) . . . . ?
C4 C22 C23 C24 -172.79(17) . . . . ?
C5A C4 C22 N21 -151.69(19) . . . . ?
C5A C4 C22 C23 20.9(3) . . . . ?
C5A C6A C7 C23 -37.3(3) . . . . ?
C5A C6A C60 C61A -173.1(2) . . . . ?
C5A C6A C60 C62A -53.1(3) . . . . ?
C5A C6A C60 C63A 69.7(3) . . . . ?
C5B C4 C22 N21 165.6(5) . . . . ?
C5B C4 C22 C23 -21.8(6) . . . . ?
C6A C7 C23 C22 5.2(3) . . . . ?
C6A C7 C23 C24 -179.4(2) . . . . ?
C7 C6A C60 C61A -48.9(3) . . . . ?
C7 C6A C60 C62A 71.2(3) . . . . ?
C7 C6A C60 C63A -166.1(2) . . . . ?
C7 C23 C24 C8 3.8(3) . . . . ?
C7 C23 C24 C25 -175.44(18) . . . . ?
C8 C9 C10 C26 -1.0(3) . . . . ?
C8 C9 C64 C65 -175.15(18) . . . . ?
C8 C9 C64 C66 64.5(2) . . . . ?
C8 C9 C64 C67 -54.0(2) . . . . ?
C8 C24 C25 N21 178.60(16) . . . . ?
C8 C24 C25 C26 -1.9(3) . . . . ?
C9 C8 C24 C23 -179.1(2) . . . . ?
C9 C8 C24 C25 0.1(3) . . . . ?
C9 C10 C26 C25 -0.7(3) . . . . ?
C9 C10 C26 B27 -179.9(2) . . . . ?
C10 C9 C64 C65 6.8(3) . . . . ?
C10 C9 C64 C66 -113.6(2) . . . . ?
C10 C9 C64 C67 128.0(2) . . . . ?
C10 C26 B27 C19 173.40(19) . . . . ?
C10 C26 B27 C28 -1.5(3) . . . . ?
C11 C12 C13 C30 -0.8(3) . . . . ?
C11 C12 C68 C69 -150.7(2) . . . . ?
C11 C12 C68 C70 87.3(3) . . . . ?
C11 C12 C68 C71 -31.8(3) . . . . ?
C11 C28 C29 N33 178.46(18) . . . . ?
C11 C28 C29 C30 0.8(3) . . . . ?
C11 C28 B27 C19 -177.8(2) . . . . ?
C11 C28 B27 C26 -3.0(4) . . . . ?
C12 C11 C28 C29 -1.5(3) . . . . ?
C12 C11 C28 B27 173.8(2) . . . . ?
C12 C13 C30 C29 0.1(3) . . . . ?
C12 C13 C30 C31 -178.3(2) . . . . ?
C13 C12 C68 C69 34.4(3) . . . . ?
C13 C12 C68 C70 -87.5(3) . . . . ?
C13 C12 C68 C71 153.4(2) . . . . ?
C13 C30 C31 C14 -1.3(4) . . . . ?
C13 C30 C31 C32 178.6(2) . . . . ?
C14 C15A C16A C17 -67.9(3) . . . . ?
C14 C15A C72 C73A 174.5(3) . . . . ?
C14 C15A C72 C74A 62.7(3) . . . . ?
C14 C15A C72 C75A -56.5(4) . . . . ?
C14 C31 C32 N33 179.12(17) . . . . ?
C14 C31 C32 C17 -5.0(3) . . . . ?
C15A C14 C31 C30 169.3(2) . . . . ?
C15A C14 C31 C32 -10.6(3) . . . . ?
C15A C16A C17 C32 52.0(3) . . . . ?
C16A C15A C72 C73A -64.0(4) . . . . ?
C16A C15A C72 C74A -175.8(3) . . . . ?
C16A C15A C72 C75A 65.0(4) . . . . ?
C16A C17 C32 N33 159.4(2) . . . . ?
C16A C17 C32 C31 -15.6(3) . . . . ?
C16B C17 C32 N33 -156.6(4) . . . . ?
C16B C17 C32 C31 28.4(4) . . . . ?
C17 C16B C15B C14 71.9(8) . . . . ?
C17 C16B C15B C72 -168.1(5) . . . . ?
C18 N33 C29 C28 -3.4(3) . . . . ?
C18 N33 C29 C30 174.55(16) . . . . ?
C18 N33 C32 C17 10.5(3) . . . . ?
C18 N33 C32 C31 -173.91(18) . . . . ?
C18 C1 C2 N34 -171.77(16) . . . . ?
C18 C1 C2 C3 2.5(3) . . . . ?
C18 C19 C20 N21 -179.69(15) . . . . ?
C18 C19 C20 C3 4.7(3) . . . . ?
C18 C19 B27 C26 -171.65(17) . . . . ?
C18 C19 B27 C28 3.9(3) . . . . ?
C20 N21 C22 C4 -14.6(3) . . . . ?
C20 N21 C22 C23 172.04(17) . . . . ?
C20 N21 C25 C24 -172.38(16) . . . . ?
C20 N21 C25 C26 8.2(3) . . . . ?
C20 C19 B27 C26 2.7(3) . . . . ?
C20 C19 B27 C28 178.20(17) . . . . ?
C22 N21 C20 C3 -9.0(3) . . . . ?
C22 N21 C20 C19 175.26(17) . . . . ?
C22 N21 C25 C24 2.6(2) . . . . ?
C22 N21 C25 C26 -176.86(18) . . . . ?
C22 C4 C5A C6A -54.0(3) . . . . ?
C22 C4 C5B C6B 52.8(9) . . . . ?
C22 C23 C24 C8 179.9(2) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C23 C7 C6B C5B 44.9(11) . . . . ?
C23 C7 C6B C60 175.4(5) . . . . ?
C23 C24 C25 N21 -2.0(2) . . . . ?
C23 C24 C25 C26 177.46(18) . . . . ?
C24 C8 C9 C10 1.2(3) . . . . ?
C24 C8 C9 C64 -176.89(17) . . . . ?
C24 C25 C26 C10 2.2(3) . . . . ?
C24 C25 C26 B27 -178.46(18) . . . . ?
C25 N21 C20 C3 164.51(17) . . . . ?
C25 N21 C20 C19 -11.2(2) . . . . ?
C25 N21 C22 C4 171.17(19) . . . . ?
C25 N21 C22 C23 -2.2(2) . . . . ?
C25 C26 B27 C19 -5.8(3) . . . . ?
C25 C26 B27 C28 179.27(19) . . . . ?
C28 C11 C12 C13 1.5(3) . . . . ?
C28 C11 C12 C68 -173.4(2) . . . . ?
C28 C29 C30 C13 -0.1(3) . . . . ?
C28 C29 C30 C31 178.65(18) . . . . ?
C29 N33 C18 C1 -172.48(17) . . . . ?
C29 N33 C18 C19 4.3(3) . . . . ?
C29 N33 C32 C17 -174.4(2) . . . . ?
C29 N33 C32 C31 1.2(2) . . . . ?
C29 C28 B27 C19 -2.5(3) . . . . ?
C29 C28 B27 C26 172.36(19) . . . . ?
C29 C30 C31 C14 -179.79(18) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C31 C32 N33 -0.8(2) . . . . ?
C30 C31 C32 C17 175.12(19) . . . . ?
C31 C14 C15A C16A 44.9(3) . . . . ?
C31 C14 C15A C72 170.2(2) . . . . ?
C31 C14 C15B C16B -44.9(7) . . . . ?
C31 C14 C15B C72 -166.6(3) . . . . ?
C32 N33 C18 C1 1.9(3) . . . . ?
C32 N33 C18 C19 178.75(17) . . . . ?
C32 N33 C29 C28 -179.03(19) . . . . ?
C32 N33 C29 C30 -1.1(2) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C35 C44 C45 C38 1.2(2) . . . . ?
C35 C44 C45 C39 -173.75(15) . . . . ?
C36 C35 C44 N34 179.27(16) . . . . ?
C36 C35 C44 C45 -0.1(3) . . . . ?
C36 C37 C38 C45 0.6(3) . . . . ?
C37 C38 C45 C39 173.52(17) . . . . ?
C37 C38 C45 C44 -1.5(3) . . . . ?
C39 C46 C47 N34 -1.9(2) . . . . ?
C39 C46 C47 C43 177.29(16) . . . . ?
C39 C56 C57 C51 177.64(19) . . . . ?
C39 C56 C57 C58 -2.4(2) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C40 C46 C47 N34 -178.42(16) . . . . ?
C40 C46 C47 C43 0.8(3) . . . . ?
C41 C40 C46 C39 -176.63(17) . . . . ?
C41 C40 C46 C47 -0.1(3) . . . . ?
C41 C42 C43 C47 0.0(3) . . . . ?
C42 C43 C47 N34 178.45(17) . . . . ?
C42 C43 C47 C46 -0.8(3) . . . . ?
C44 N34 C2 C1 84.0(2) . . . . ?
C44 N34 C2 C3 -90.5(2) . . . . ?
C44 N34 C47 C43 164.28(16) . . . . ?
C44 N34 C47 C46 -16.5(2) . . . . ?
C44 C35 C36 C37 -0.7(3) . . . . ?
C45 C39 C46 C40 -163.56(16) . . . . ?
C45 C39 C46 C47 20.0(2) . . . . ?
C45 C39 C56 C48 68.0(3) . . . . ?
C45 C39 C56 C57 -111.82(18) . . . . ?
C45 C39 C59 C55 -62.8(2) . . . . ?
C45 C39 C59 C58 114.71(17) . . . . ?
C46 C39 C45 C38 162.71(16) . . . . ?
C46 C39 C45 C44 -22.4(2) . . . . ?
C46 C39 C56 C48 -57.5(3) . . . . ?
C46 C39 C56 C57 122.73(18) . . . . ?
C46 C39 C59 C55 59.7(3) . . . . ?
C46 C39 C59 C58 -122.81(17) . . . . ?
C46 C40 C41 C42 -0.7(3) . . . . ?
C47 N34 C2 C1 -108.55(19) . . . . ?
C47 N34 C2 C3 77.0(2) . . . . ?
C47 N34 C44 C35 -165.40(15) . . . . ?
C47 N34 C44 C45 14.0(2) . . . . ?
C48 C49 C50 C51 -1.4(4) . . . . ?
C48 C56 C57 C51 -2.2(3) . . . . ?
C48 C56 C57 C58 177.80(19) . . . . ?
C49 C48 C56 C39 -179.0(2) . . . . ?
C49 C48 C56 C57 0.8(3) . . . . ?
C49 C50 C51 C57 0.0(4) . . . . ?
C50 C51 C57 C56 1.7(3) . . . . ?
C50 C51 C57 C58 -178.2(2) . . . . ?
C51 C57 C58 C52 -0.2(4) . . . . ?
C51 C57 C58 C59 -179.7(2) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C52 C58 C59 C39 -177.69(19) . . . . ?
C52 C58 C59 C55 0.0(3) . . . . ?
C53 C52 C58 C57 -179.6(2) . . . . ?
C53 C52 C58 C59 -0.2(3) . . . . ?
C53 C54 C55 C59 -0.6(3) . . . . ?
C54 C55 C59 C39 177.60(19) . . . . ?
C54 C55 C59 C58 0.4(3) . . . . ?
C56 C39 C45 C38 36.2(2) . . . . ?
C56 C39 C45 C44 -148.93(16) . . . . ?
C56 C39 C46 C40 -37.3(2) . . . . ?
C56 C39 C46 C47 146.24(16) . . . . ?
C56 C39 C59 C55 179.49(19) . . . . ?
C56 C39 C59 C58 -3.1(2) . . . . ?
C56 C48 C49 C50 1.0(4) . . . . ?
C56 C57 C58 C52 179.8(2) . . . . ?
C56 C57 C58 C59 0.3(2) . . . . ?
C57 C58 C59 C39 1.9(2) . . . . ?
C57 C58 C59 C55 179.57(18) . . . . ?
C58 C52 C53 C54 0.0(4) . . . . ?
C59 C39 C45 C38 -73.9(2) . . . . ?
C59 C39 C45 C44 100.95(18) . . . . ?
C59 C39 C46 C40 75.2(2) . . . . ?
C59 C39 C46 C47 -101.28(19) . . . . ?
C59 C39 C56 C48 -176.9(2) . . . . ?
C59 C39 C56 C57 3.3(2) . . . . ?
C60 C6A C7 C23 -163.73(19) . . . . ?
C61B C60 C6B C5B 71.8(14) . . . . ?
C61B C60 C6B C7 -54.5(12) . . . . ?
C62B C60 C6B C5B -164.5(12) . . . . ?
C62B C60 C6B C7 69.1(11) . . . . ?
C63B C60 C6B C5B -50.5(15) . . . . ?
C63B C60 C6B C7 -176.8(11) . . . . ?
C64 C9 C10 C26 177.10(18) . . . . ?
C68 C12 C13 C30 174.19(19) . . . . ?
C72 C15A C16A C17 168.2(2) . . . . ?
C73B C72 C15B C14 -174.4(5) . . . . ?
C73B C72 C15B C16B 67.4(8) . . . . ?
C74B C72 C15B C14 47.1(10) . . . . ?
C74B C72 C15B C16B -71.1(11) . . . . ?
C75B C72 C15B C14 -74.5(10) . . . . ?
C75B C72 C15B C16B 167.3(11) . . . . ?
B27 C19 C20 N21 5.7(3) . . . . ?
B27 C19 C20 C3 -169.93(17) . . . . ?
B27 C28 C29 N33 2.4(3) . . . . ?
B27 C28 C29 C30 -175.26(18) . . . . ?
C81 C82 C83 C83 178.8(3) . . . 2_665 ?
C91 C92 C93 C94 176.6(7) . . . . ?
C92 C93 C94 C95 176.1(15) . . . . ?
C93 C94 C95 C96 -170.0(9) . . . . ?
C15B C14 C31 C30 -167.1(4) . . . . ?
C15B C14 C31 C32 13.0(4) . . . . ?
C15B C16B C17 C32 -61.5(6) . . . . ?
C6B C7 C23 C22 -15.1(6) . . . . ?
C6B C7 C23 C24 160.3(6) . . . . ?

##==END CIF 1 of 4
####################################################################### 
# 
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# 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_tButHCzB
_database_code_depnum_ccdc_archive 'CCDC 2465304'
loop_
_audit_author_name
_audit_author_address
'Aidan McKay'
;University of St Andews
United Kingdom
;
_audit_update_record             
;
2025-07-30 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2025-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H41 B N2'
_chemical_formula_sum            'C38 H41 B N2'
_chemical_formula_weight         536.54
_chemical_melting_point          ?
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           15
_space_group_name_H-M_alt        C2/c
_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                   27.4685(2)
_cell_length_b                   13.30096(11)
_cell_length_c                   16.05848(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.9507(7)
_cell_angle_gamma                90
_cell_volume                     5859.31(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26549
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.0390
_cell_measurement_theta_min      3.6840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.910
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      100
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00 -30.00  356
  2  ω    -84.00  94.00   0.50    0.50    --    5.00  46.00-120.00  356
  3  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00  90.69  356
  4  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00 148.56  356
  5  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00  43.40  356
  6  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00-148.37  356
  7  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00-115.38  356
  8  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00   2.26  356
  9  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00 179.04  356
 10  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00 -81.94  356
 11  ω   -186.00  -8.00   0.50    2.00    --  -97.10   0.00   0.00  356
 12  ω   -186.00  -8.00   0.50    2.00    --  -97.10  55.00 -34.21  356
 13  ω   -177.00  -8.00   0.50    2.00    --  -97.10  55.00 107.24  338
 14  ω   -140.00  -8.00   0.50    2.00    --  -97.10  52.00  26.56  264
;
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0560062000
_diffrn_orient_matrix_UB_12      0.0025750000
_diffrn_orient_matrix_UB_13      -0.0022314000
_diffrn_orient_matrix_UB_21      -0.0007611000
_diffrn_orient_matrix_UB_22      -0.1033807000
_diffrn_orient_matrix_UB_23      -0.0433246000
_diffrn_orient_matrix_UB_31      -0.0043107000
_diffrn_orient_matrix_UB_32      0.0521801000
_diffrn_orient_matrix_UB_33      -0.0856658000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5292
_reflns_number_total             6079
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+3.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          
;
C15 and C16 of the fused cyclohexane ring showed positional disorder and were
 split over two parts with strong geometric restaints on both parts.
tert-butyl group C34>37 showed positional disorder with the methyl groups
 rotated and was split over two parts with terminal C-C distances
 restrained and strong thermal restraints on the minor part.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15B-C14 = C17-C16B = C15A-C14 = C17-C16A
 1.52 with sigma of 0.005
 C35A-C34 = C35B-C34 = C36A-C34 = C36B-C34 = C37B-C34 = C37A-C34
 1.53 with sigma of 0.005
 C16B-C15B
 1.51 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C36B) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.014
4. Others
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(H17A)=Sof(H17B)=FVAR(1)
 Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C14(H14C,
 H14D), C15A(H15A,H15B), C16A(H16A,H16B), C15B(H15C,H15D), C16B(H16C,H16D),
 C17(H17A,H17B), C17(H17C,H17D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C10(H10), C11(H11), C13(H13)
5.c Idealised Me refined as rotating group:
 C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C35B(H35D,
 H35E,H35F), C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_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
N21 N 0.32422(4) 0.39703(9) 0.62402(7) 0.0384(3) Uani 1 1 d . . . . .
N33 N 0.19966(4) 0.36953(9) 0.39791(7) 0.0393(3) Uani 1 1 d . . . . .
C1 C 0.17804(5) 0.42355(12) 0.53646(10) 0.0442(3) Uani 1 1 d . . . . .
H1 H 0.144652 0.427418 0.518151 0.053 Uiso 1 1 calc R U . . .
C2 C 0.19252(6) 0.44912(12) 0.61664(10) 0.0463(4) Uani 1 1 d . . . . .
H2 H 0.168589 0.471458 0.653073 0.056 Uiso 1 1 calc R U . . .
C3 C 0.24029(5) 0.44377(12) 0.64650(10) 0.0436(3) Uani 1 1 d . . . . .
H3 H 0.249254 0.464783 0.701712 0.052 Uiso 1 1 calc R U . . .
C4 C 0.32248(6) 0.44319(13) 0.78185(9) 0.0461(4) Uani 1 1 d . . . . .
H4A H 0.295321 0.395558 0.789050 0.055 Uiso 1 1 calc R U . . .
H4B H 0.308725 0.511922 0.777864 0.055 Uiso 1 1 calc R U . . .
C5 C 0.35867(7) 0.43658(14) 0.85687(10) 0.0544(4) Uani 1 1 d . . . . .
H5A H 0.344766 0.470522 0.905105 0.065 Uiso 1 1 calc R U . . .
H5B H 0.364068 0.365082 0.871774 0.065 Uiso 1 1 calc R U . . .
C6 C 0.40690(7) 0.48466(17) 0.83939(11) 0.0617(5) Uani 1 1 d . . . . .
H6A H 0.428328 0.484393 0.890886 0.074 Uiso 1 1 calc R U . . .
H6B H 0.401456 0.555455 0.822316 0.074 Uiso 1 1 calc R U . . .
C7 C 0.43183(6) 0.42855(15) 0.77074(10) 0.0533(4) Uani 1 1 d . . . . .
H7A H 0.459042 0.469568 0.751107 0.064 Uiso 1 1 calc R U . . .
H7B H 0.445476 0.364531 0.793054 0.064 Uiso 1 1 calc R U . . .
C8 C 0.44755(5) 0.34420(12) 0.57764(9) 0.0444(3) Uani 1 1 d . . . . .
H8 H 0.478612 0.350151 0.606076 0.053 Uiso 1 1 calc R U . . .
C9 C 0.44384(5) 0.30652(12) 0.49607(9) 0.0427(3) Uani 1 1 d . . . . .
C10 C 0.39775(5) 0.30260(12) 0.45483(9) 0.0403(3) Uani 1 1 d . . . . .
H10 H 0.395539 0.277003 0.399538 0.048 Uiso 1 1 calc R U . . .
C11 C 0.30903(5) 0.28521(11) 0.29324(9) 0.0388(3) Uani 1 1 d . . . . .
H11 H 0.342708 0.270448 0.302555 0.047 Uiso 1 1 calc R U . . .
C12 C 0.28832(5) 0.27282(11) 0.21284(9) 0.0403(3) Uani 1 1 d . . . . .
C13 C 0.23856(5) 0.29381(11) 0.19825(9) 0.0422(3) Uani 1 1 d . . . . .
H13 H 0.223849 0.286878 0.143701 0.051 Uiso 1 1 calc R U . . .
C14 C 0.12016(6) 0.35098(14) 0.20428(11) 0.0525(4) Uani 1 1 d D . . . .
H14A H 0.106279 0.282460 0.198861 0.063 Uiso 0.674(6) 1 calc R U P A 1
H14B H 0.133293 0.369712 0.150148 0.063 Uiso 0.674(6) 1 calc R U P A 1
H14C H 0.120630 0.287204 0.172541 0.063 Uiso 0.326(6) 1 calc R U P A 2
H14D H 0.124437 0.407291 0.165011 0.063 Uiso 0.326(6) 1 calc R U P A 2
C15A C 0.08069(8) 0.4240(2) 0.22544(16) 0.0467(7) Uani 0.674(6) 1 d D . P A 1
H15A H 0.052383 0.417921 0.185034 0.056 Uiso 0.674(6) 1 calc R U P A 1
H15B H 0.093004 0.493894 0.224055 0.056 Uiso 0.674(6) 1 calc R U P A 1
C16A C 0.06600(12) 0.3968(3) 0.3132(2) 0.0519(10) Uani 0.674(6) 1 d D . P A 1
H16A H 0.055972 0.325368 0.313588 0.062 Uiso 0.674(6) 1 calc R U P A 1
H16B H 0.037336 0.437808 0.326503 0.062 Uiso 0.674(6) 1 calc R U P A 1
C15B C 0.07055(17) 0.3622(6) 0.2471(4) 0.070(2) Uani 0.326(6) 1 d D . P A 2
H15C H 0.044663 0.376619 0.203521 0.084 Uiso 0.326(6) 1 calc R U P A 2
H15D H 0.062588 0.297139 0.273088 0.084 Uiso 0.326(6) 1 calc R U P A 2
C16B C 0.0698(3) 0.4432(6) 0.3126(5) 0.063(2) Uani 0.326(6) 1 d D . P A 2
H16C H 0.036788 0.449024 0.334208 0.076 Uiso 0.326(6) 1 calc R U P A 2
H16D H 0.078782 0.508813 0.288682 0.076 Uiso 0.326(6) 1 calc R U P A 2
C17 C 0.10651(5) 0.41306(14) 0.38216(10) 0.0505(4) Uani 1 1 d D . . . .
H17A H 0.108482 0.485178 0.397211 0.061 Uiso 0.674(6) 1 calc R U P A 1
H17B H 0.098846 0.374535 0.432585 0.061 Uiso 0.674(6) 1 calc R U P A 1
H17C H 0.112336 0.471215 0.419844 0.061 Uiso 0.326(6) 1 calc R U P A 2
H17D H 0.092452 0.358266 0.415043 0.061 Uiso 0.326(6) 1 calc R U P A 2
C18 C 0.21301(5) 0.39172(11) 0.48194(9) 0.0384(3) Uani 1 1 d . . . . .
C19 C 0.26291(5) 0.38051(11) 0.51011(9) 0.0373(3) Uani 1 1 d . . . . .
C20 C 0.27539(5) 0.40706(11) 0.59461(9) 0.0381(3) Uani 1 1 d . . . . .
C22 C 0.34716(5) 0.41863(12) 0.70352(9) 0.0413(3) Uani 1 1 d . . . . .
C23 C 0.39623(6) 0.40734(12) 0.69951(9) 0.0442(3) Uani 1 1 d . . . . .
C24 C 0.40582(5) 0.37291(12) 0.61703(9) 0.0419(3) Uani 1 1 d . . . . .
C25 C 0.36056(5) 0.36685(11) 0.57262(9) 0.0379(3) Uani 1 1 d . . . . .
C26 C 0.35424(5) 0.33436(11) 0.49028(8) 0.0379(3) Uani 1 1 d . . . . .
C28 C 0.28302(5) 0.31836(11) 0.36173(8) 0.0371(3) Uani 1 1 d . . . . .
C29 C 0.23370(5) 0.33649(11) 0.34325(9) 0.0376(3) Uani 1 1 d . . . . .
C30 C 0.21074(5) 0.32473(11) 0.26344(9) 0.0403(3) Uani 1 1 d . . . . .
C31 C 0.16047(5) 0.35154(12) 0.27068(10) 0.0436(3) Uani 1 1 d . . . . .
C32 C 0.15434(5) 0.37862(12) 0.35134(10) 0.0429(3) Uani 1 1 d . . . . .
C34 C 0.49002(5) 0.27205(13) 0.45406(9) 0.0489(4) Uani 1 1 d D . . . .
C35A C 0.52302(9) 0.3648(2) 0.4425(2) 0.0727(9) Uani 0.801(5) 1 d D . P B 1
H35A H 0.505577 0.414303 0.407021 0.109 Uiso 0.801(5) 1 calc R U P B 1
H35B H 0.552809 0.343947 0.416229 0.109 Uiso 0.801(5) 1 calc R U P B 1
H35C H 0.531576 0.394845 0.497055 0.109 Uiso 0.801(5) 1 calc R U P B 1
C36A C 0.47947(8) 0.2264(2) 0.36835(14) 0.0641(8) Uani 0.801(5) 1 d D . P B 1
H36A H 0.458477 0.167334 0.373260 0.096 Uiso 0.801(5) 1 calc R U P B 1
H36B H 0.510158 0.206241 0.344666 0.096 Uiso 0.801(5) 1 calc R U P B 1
H36C H 0.462951 0.276149 0.331824 0.096 Uiso 0.801(5) 1 calc R U P B 1
C37A C 0.51768(10) 0.1960(3) 0.50914(16) 0.0698(9) Uani 0.801(5) 1 d D . P B 1
H37A H 0.525947 0.226172 0.563720 0.105 Uiso 0.801(5) 1 calc R U P B 1
H37B H 0.547655 0.176264 0.482881 0.105 Uiso 0.801(5) 1 calc R U P B 1
H37C H 0.497254 0.136513 0.516317 0.105 Uiso 0.801(5) 1 calc R U P B 1
C35B C 0.5001(6) 0.3407(11) 0.3807(8) 0.106(5) Uani 0.199(5) 1 d D U P B 2
H35D H 0.477394 0.324595 0.333514 0.159 Uiso 0.199(5) 1 calc R U P B 2
H35E H 0.533630 0.330587 0.364509 0.159 Uiso 0.199(5) 1 calc R U P B 2
H35F H 0.495650 0.410934 0.397128 0.159 Uiso 0.199(5) 1 calc R U P B 2
C36B C 0.4799(5) 0.1641(7) 0.4231(12) 0.108(6) Uani 0.199(5) 1 d D U P B 2
H36D H 0.474014 0.120569 0.470740 0.163 Uiso 0.199(5) 1 calc R U P B 2
H36E H 0.508209 0.139188 0.394497 0.163 Uiso 0.199(5) 1 calc R U P B 2
H36F H 0.451196 0.163910 0.384331 0.163 Uiso 0.199(5) 1 calc R U P B 2
C37B C 0.5352(3) 0.2651(15) 0.5134(7) 0.089(4) Uani 0.199(5) 1 d D U P B 2
H37D H 0.545703 0.332938 0.530037 0.134 Uiso 0.199(5) 1 calc R U P B 2
H37E H 0.561441 0.231361 0.485270 0.134 Uiso 0.199(5) 1 calc R U P B 2
H37F H 0.527330 0.226657 0.563018 0.134 Uiso 0.199(5) 1 calc R U P B 2
C38 C 0.31848(6) 0.23859(12) 0.13996(9) 0.0440(3) Uani 1 1 d . . . . .
C39 C 0.32185(8) 0.32481(15) 0.07735(11) 0.0603(5) Uani 1 1 d . . . . .
H39A H 0.288947 0.346012 0.058427 0.091 Uiso 1 1 calc R U . . .
H39B H 0.339586 0.302011 0.029417 0.091 Uiso 1 1 calc R U . . .
H39C H 0.339166 0.381581 0.104128 0.091 Uiso 1 1 calc R U . . .
C40 C 0.29458(7) 0.14605(15) 0.09798(12) 0.0612(5) Uani 1 1 d . . . . .
H40A H 0.293858 0.090841 0.138310 0.092 Uiso 1 1 calc R U . . .
H40B H 0.313398 0.125521 0.050632 0.092 Uiso 1 1 calc R U . . .
H40C H 0.261202 0.162689 0.078181 0.092 Uiso 1 1 calc R U . . .
C41 C 0.37045(6) 0.20886(15) 0.16908(10) 0.0531(4) Uani 1 1 d . . . . .
H41A H 0.387504 0.267629 0.193091 0.080 Uiso 1 1 calc R U . . .
H41B H 0.387861 0.184033 0.121451 0.080 Uiso 1 1 calc R U . . .
H41C H 0.369261 0.155891 0.211347 0.080 Uiso 1 1 calc R U . . .
B27 B 0.30162(6) 0.34047(12) 0.45164(10) 0.0374(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N21 C20 1.4053(19) . ?
N21 C22 1.4236(18) . ?
N21 C25 1.3869(17) . ?
N33 C18 1.4112(19) . ?
N33 C29 1.3866(17) . ?
N33 C32 1.4238(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(2) . ?
C1 C18 1.3981(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(2) . ?
C3 H3 0.9500 . ?
C3 C20 1.3946(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(2) . ?
C4 C22 1.4955(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C23 1.493(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(2) . ?
C8 C24 1.391(2) . ?
C9 C10 1.399(2) . ?
C9 C34 1.5370(19) . ?
C10 H10 0.9500 . ?
C10 C26 1.4144(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(2) . ?
C11 C28 1.4125(19) . ?
C12 C13 1.403(2) . ?
C12 C38 1.537(2) . ?
C13 H13 0.9500 . ?
C13 C30 1.390(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15A 1.508(3) . ?
C14 C15B 1.564(4) . ?
C14 C31 1.497(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.528(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17 1.544(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.507(5) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17 1.521(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C32 1.499(2) . ?
C18 C19 1.429(2) . ?
C19 C20 1.427(2) . ?
C19 B27 1.549(2) . ?
C22 C23 1.361(2) . ?
C23 C24 1.438(2) . ?
C24 C25 1.403(2) . ?
C25 C26 1.393(2) . ?
C26 B27 1.546(2) . ?
C28 C29 1.3930(19) . ?
C28 B27 1.535(2) . ?
C29 C30 1.408(2) . ?
C30 C31 1.437(2) . ?
C31 C32 1.363(2) . ?
C34 C35A 1.548(3) . ?
C34 C36A 1.518(2) . ?
C34 C37A 1.521(3) . ?
C34 C35B 1.526(5) . ?
C34 C36B 1.540(5) . ?
C34 C37B 1.528(5) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 C39 1.531(2) . ?
C38 C40 1.535(2) . ?
C38 C41 1.531(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C20 N21 C22 130.77(12) . . ?
C25 N21 C20 122.09(12) . . ?
C25 N21 C22 107.05(12) . . ?
C18 N33 C32 131.42(12) . . ?
C29 N33 C18 121.40(12) . . ?
C29 N33 C32 107.11(12) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C18 119.19(14) . . ?
C18 C1 H1 120.4 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.69(14) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C20 119.10(14) . . ?
C20 C3 H3 120.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C22 C4 H4A 109.6 . . ?
C22 C4 H4B 109.6 . . ?
C22 C4 C5 110.28(13) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.80(14) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.01(15) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C23 C7 C6 110.25(14) . . ?
C23 C7 H7A 109.6 . . ?
C23 C7 H7B 109.6 . . ?
C9 C8 H8 120.0 . . ?
C24 C8 H8 120.0 . . ?
C24 C8 C9 120.08(14) . . ?
C8 C9 C34 119.67(13) . . ?
C10 C9 C8 118.45(13) . . ?
C10 C9 C34 121.88(13) . . ?
C9 C10 H10 117.9 . . ?
C9 C10 C26 124.13(13) . . ?
C26 C10 H10 117.9 . . ?
C12 C11 H11 118.0 . . ?
C12 C11 C28 124.03(13) . . ?
C28 C11 H11 118.0 . . ?
C11 C12 C13 118.62(13) . . ?
C11 C12 C38 122.00(13) . . ?
C13 C12 C38 119.37(13) . . ?
C12 C13 H13 119.9 . . ?
C30 C13 C12 120.12(14) . . ?
C30 C13 H13 119.9 . . ?
H14A C14 H14B 108.1 . . ?
H14C C14 H14D 108.4 . . ?
C15A C14 H14A 109.5 . . ?
C15A C14 H14B 109.5 . . ?
C15B C14 H14C 110.0 . . ?
C15B C14 H14D 110.0 . . ?
C31 C14 H14A 109.5 . . ?
C31 C14 H14B 109.5 . . ?
C31 C14 H14C 110.0 . . ?
C31 C14 H14D 110.0 . . ?
C31 C14 C15A 110.51(16) . . ?
C31 C14 C15B 108.4(3) . . ?
C14 C15A H15A 110.4 . . ?
C14 C15A H15B 110.4 . . ?
C14 C15A C16A 106.4(3) . . ?
H15A C15A H15B 108.6 . . ?
C16A C15A H15A 110.4 . . ?
C16A C15A H15B 110.4 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
C15A C16A C17 114.4(2) . . ?
H16A C16A H16B 107.6 . . ?
C17 C16A H16A 108.7 . . ?
C17 C16A H16B 108.7 . . ?
C14 C15B H15C 108.6 . . ?
C14 C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
C16B C15B C14 114.7(6) . . ?
C16B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
C15B C16B H16C 110.3 . . ?
C15B C16B H16D 110.3 . . ?
C15B C16B C17 107.0(5) . . ?
H16C C16B H16D 108.6 . . ?
C17 C16B H16C 110.3 . . ?
C17 C16B H16D 110.3 . . ?
C16A C17 H17A 109.8 . . ?
C16A C17 H17B 109.8 . . ?
C16B C17 H17C 108.9 . . ?
C16B C17 H17D 108.9 . . ?
H17A C17 H17B 108.2 . . ?
H17C C17 H17D 107.7 . . ?
C32 C17 C16A 109.4(2) . . ?
C32 C17 C16B 113.4(4) . . ?
C32 C17 H17A 109.8 . . ?
C32 C17 H17B 109.8 . . ?
C32 C17 H17C 108.9 . . ?
C32 C17 H17D 108.9 . . ?
N33 C18 C19 118.60(12) . . ?
C1 C18 N33 120.59(13) . . ?
C1 C18 C19 120.81(14) . . ?
C18 C19 B27 121.42(13) . . ?
C20 C19 C18 117.05(12) . . ?
C20 C19 B27 121.52(13) . . ?
N21 C20 C19 118.33(12) . . ?
C3 C20 N21 120.64(13) . . ?
C3 C20 C19 121.01(14) . . ?
N21 C22 C4 126.83(13) . . ?
C23 C22 N21 109.21(12) . . ?
C23 C22 C4 123.84(14) . . ?
C22 C23 C7 123.65(14) . . ?
C22 C23 C24 107.90(13) . . ?
C24 C23 C7 128.45(14) . . ?
C8 C24 C23 134.45(14) . . ?
C8 C24 C25 118.84(13) . . ?
C25 C24 C23 106.67(12) . . ?
N21 C25 C24 109.07(12) . . ?
N21 C25 C26 126.60(13) . . ?
C26 C25 C24 124.33(13) . . ?
C10 C26 B27 130.27(13) . . ?
C25 C26 C10 114.08(13) . . ?
C25 C26 B27 115.65(12) . . ?
C11 C28 B27 129.43(13) . . ?
C29 C28 C11 114.42(13) . . ?
C29 C28 B27 116.11(12) . . ?
N33 C29 C28 126.89(13) . . ?
N33 C29 C30 109.05(12) . . ?
C28 C29 C30 124.05(13) . . ?
C13 C30 C29 118.74(13) . . ?
C13 C30 C31 134.63(14) . . ?
C29 C30 C31 106.62(13) . . ?
C30 C31 C14 128.29(14) . . ?
C32 C31 C14 123.72(14) . . ?
C32 C31 C30 107.99(13) . . ?
N33 C32 C17 127.57(14) . . ?
C31 C32 N33 109.22(13) . . ?
C31 C32 C17 123.20(14) . . ?
C9 C34 C35A 108.45(15) . . ?
C9 C34 C36B 106.3(5) . . ?
C36A C34 C9 113.19(13) . . ?
C36A C34 C35A 107.22(19) . . ?
C36A C34 C37A 109.1(2) . . ?
C37A C34 C9 109.99(14) . . ?
C37A C34 C35A 108.8(2) . . ?
C35B C34 C9 110.3(5) . . ?
C35B C34 C36B 110.2(10) . . ?
C35B C34 C37B 110.1(9) . . ?
C37B C34 C9 114.0(5) . . ?
C37B C34 C36B 105.8(9) . . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C36A H36A 109.5 . . ?
C34 C36A H36B 109.5 . . ?
C34 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34 C37A H37A 109.5 . . ?
C34 C37A H37B 109.5 . . ?
C34 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C37B H37D 109.5 . . ?
C34 C37B H37E 109.5 . . ?
C34 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C39 C38 C12 109.34(13) . . ?
C39 C38 C40 110.56(15) . . ?
C39 C38 C41 107.89(14) . . ?
C40 C38 C12 109.67(13) . . ?
C41 C38 C12 112.00(12) . . ?
C41 C38 C40 107.35(14) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 B27 C19 115.59(13) . . ?
C28 B27 C19 115.50(13) . . ?
C28 B27 C26 128.79(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 C22 C23 C7 177.10(15) . . . . ?
N21 C22 C23 C24 -2.81(18) . . . . ?
N21 C25 C26 C10 -176.44(14) . . . . ?
N21 C25 C26 B27 4.7(2) . . . . ?
N33 C18 C19 C20 177.81(12) . . . . ?
N33 C18 C19 B27 -2.7(2) . . . . ?
N33 C29 C30 C13 178.78(13) . . . . ?
N33 C29 C30 C31 -0.28(16) . . . . ?
C1 C2 C3 C20 -2.7(2) . . . . ?
C1 C18 C19 C20 -2.5(2) . . . . ?
C1 C18 C19 B27 177.04(13) . . . . ?
C2 C1 C18 N33 -176.91(14) . . . . ?
C2 C1 C18 C19 3.4(2) . . . . ?
C2 C3 C20 N21 -177.63(14) . . . . ?
C2 C3 C20 C19 3.5(2) . . . . ?
C4 C5 C6 C7 -64.2(2) . . . . ?
C4 C22 C23 C7 -6.6(3) . . . . ?
C4 C22 C23 C24 173.46(14) . . . . ?
C5 C4 C22 N21 166.42(15) . . . . ?
C5 C4 C22 C23 -9.2(2) . . . . ?
C5 C6 C7 C23 46.1(2) . . . . ?
C6 C7 C23 C22 -12.2(3) . . . . ?
C6 C7 C23 C24 167.69(17) . . . . ?
C7 C23 C24 C8 3.7(3) . . . . ?
C7 C23 C24 C25 -178.56(17) . . . . ?
C8 C9 C10 C26 0.0(2) . . . . ?
C8 C9 C34 C35A -65.3(2) . . . . ?
C8 C9 C34 C36A 175.89(19) . . . . ?
C8 C9 C34 C37A 53.6(3) . . . . ?
C8 C9 C34 C35B -113.8(9) . . . . ?
C8 C9 C34 C36B 126.8(8) . . . . ?
C8 C9 C34 C37B 10.7(9) . . . . ?
C8 C24 C25 N21 178.85(14) . . . . ?
C8 C24 C25 C26 -0.5(2) . . . . ?
C9 C8 C24 C23 175.25(17) . . . . ?
C9 C8 C24 C25 -2.3(2) . . . . ?
C9 C10 C26 C25 -2.5(2) . . . . ?
C9 C10 C26 B27 176.09(15) . . . . ?
C10 C9 C34 C35A 114.0(2) . . . . ?
C10 C9 C34 C36A -4.9(3) . . . . ?
C10 C9 C34 C37A -127.2(2) . . . . ?
C10 C9 C34 C35B 65.5(9) . . . . ?
C10 C9 C34 C36B -54.0(8) . . . . ?
C10 C9 C34 C37B -170.1(9) . . . . ?
C10 C26 B27 C19 -179.43(14) . . . . ?
C10 C26 B27 C28 -3.5(3) . . . . ?
C11 C12 C13 C30 -1.0(2) . . . . ?
C11 C12 C38 C39 -112.70(17) . . . . ?
C11 C12 C38 C40 125.92(16) . . . . ?
C11 C12 C38 C41 6.8(2) . . . . ?
C11 C28 C29 N33 -179.88(13) . . . . ?
C11 C28 C29 C30 -0.8(2) . . . . ?
C11 C28 B27 C19 177.39(14) . . . . ?
C11 C28 B27 C26 1.5(3) . . . . ?
C12 C11 C28 C29 1.2(2) . . . . ?
C12 C11 C28 B27 -176.41(14) . . . . ?
C12 C13 C30 C29 1.4(2) . . . . ?
C12 C13 C30 C31 -179.90(16) . . . . ?
C13 C12 C38 C39 66.34(19) . . . . ?
C13 C12 C38 C40 -55.05(19) . . . . ?
C13 C12 C38 C41 -174.13(14) . . . . ?
C13 C30 C31 C14 1.9(3) . . . . ?
C13 C30 C31 C32 -178.40(17) . . . . ?
C14 C15A C16A C17 65.3(4) . . . . ?
C14 C15B C16B C17 -63.7(9) . . . . ?
C14 C31 C32 N33 179.29(14) . . . . ?
C14 C31 C32 C17 -1.3(2) . . . . ?
C15A C14 C31 C30 -155.07(19) . . . . ?
C15A C14 C31 C32 25.3(2) . . . . ?
C15A C16A C17 C32 -41.2(4) . . . . ?
C16A C17 C32 N33 -172.2(2) . . . . ?
C16A C17 C32 C31 8.6(3) . . . . ?
C15B C14 C31 C30 167.2(4) . . . . ?
C15B C14 C31 C32 -12.5(4) . . . . ?
C15B C16B C17 C32 46.0(8) . . . . ?
C16B C17 C32 N33 162.9(4) . . . . ?
C16B C17 C32 C31 -16.3(4) . . . . ?
C18 N33 C29 C28 1.8(2) . . . . ?
C18 N33 C29 C30 -177.38(12) . . . . ?
C18 N33 C32 C17 -2.1(3) . . . . ?
C18 N33 C32 C31 177.29(14) . . . . ?
C18 C1 C2 C3 -0.8(2) . . . . ?
C18 C19 C20 N21 -179.86(12) . . . . ?
C18 C19 C20 C3 -1.0(2) . . . . ?
C18 C19 B27 C26 178.87(13) . . . . ?
C18 C19 B27 C28 2.4(2) . . . . ?
C20 N21 C22 C4 10.6(3) . . . . ?
C20 N21 C22 C23 -173.22(14) . . . . ?
C20 N21 C25 C24 174.49(13) . . . . ?
C20 N21 C25 C26 -6.2(2) . . . . ?
C20 C19 B27 C26 -1.6(2) . . . . ?
C20 C19 B27 C28 -178.09(13) . . . . ?
C22 N21 C20 C3 0.1(2) . . . . ?
C22 N21 C20 C19 179.03(14) . . . . ?
C22 N21 C25 C24 -2.34(16) . . . . ?
C22 N21 C25 C26 177.03(14) . . . . ?
C22 C4 C5 C6 43.43(19) . . . . ?
C22 C23 C24 C8 -176.42(18) . . . . ?
C22 C23 C24 C25 1.35(18) . . . . ?
C23 C24 C25 N21 0.67(17) . . . . ?
C23 C24 C25 C26 -178.71(14) . . . . ?
C24 C8 C9 C10 2.6(2) . . . . ?
C24 C8 C9 C34 -178.17(15) . . . . ?
C24 C25 C26 C10 2.8(2) . . . . ?
C24 C25 C26 B27 -176.01(14) . . . . ?
C25 N21 C20 C3 -175.84(14) . . . . ?
C25 N21 C20 C19 3.0(2) . . . . ?
C25 N21 C22 C4 -172.91(15) . . . . ?
C25 N21 C22 C23 3.22(17) . . . . ?
C25 C26 B27 C19 -0.82(19) . . . . ?
C25 C26 B27 C28 175.07(14) . . . . ?
C28 C11 C12 C13 -0.3(2) . . . . ?
C28 C11 C12 C38 178.70(14) . . . . ?
C28 C29 C30 C13 -0.5(2) . . . . ?
C28 C29 C30 C31 -179.51(14) . . . . ?
C29 N33 C18 C1 -179.07(13) . . . . ?
C29 N33 C18 C19 0.7(2) . . . . ?
C29 N33 C32 C17 -179.11(15) . . . . ?
C29 N33 C32 C31 0.25(16) . . . . ?
C29 C28 B27 C19 -0.18(19) . . . . ?
C29 C28 B27 C26 -176.06(14) . . . . ?
C29 C30 C31 C14 -179.26(15) . . . . ?
C29 C30 C31 C32 0.43(17) . . . . ?
C30 C31 C32 N33 -0.42(17) . . . . ?
C30 C31 C32 C17 178.97(14) . . . . ?
C31 C14 C15A C16A -53.6(3) . . . . ?
C31 C14 C15B C16B 46.2(7) . . . . ?
C32 N33 C18 C1 4.2(2) . . . . ?
C32 N33 C18 C19 -176.04(14) . . . . ?
C32 N33 C29 C28 179.23(14) . . . . ?
C32 N33 C29 C30 0.03(16) . . . . ?
C34 C9 C10 C26 -179.29(15) . . . . ?
C38 C12 C13 C30 179.93(14) . . . . ?
B27 C19 C20 N21 0.6(2) . . . . ?
B27 C19 C20 C3 179.50(13) . . . . ?
B27 C28 C29 N33 -1.9(2) . . . . ?
B27 C28 C29 C30 177.15(13) . . . . ?

##==END CIF 4 of 4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diffusion of methanol into dichloromethane solution'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_SpAc-tButHCzB
_database_code_depnum_ccdc_archive 'CCDC 2465303'
loop_
_audit_author_name
_audit_author_address
'Aidan McKay'
;University of St Andews
United Kingdom
;
_audit_update_record             
;
2025-06-18 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H56 B N3, 2(C7 H8)'
_chemical_formula_sum            'C77 H72 B N3'
_chemical_formula_weight         1050.18
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   9.02371(16)
_cell_length_b                   20.4095(4)
_cell_length_c                   31.1033(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5728.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13077
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.9050
_cell_measurement_theta_min      2.6130
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.007
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            55443
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.541
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      100
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    8.00    --    0.00  41.00 125.00  356
  2  ω    -84.00  94.00   0.50    8.00    --    5.00  41.00 125.00  356
  3  ω   -185.00  -8.00   0.50   38.00    --  -96.50  41.00 125.00  354
  4  ω    -89.00  89.00   0.50    8.00    --    0.00   9.00   0.00  356
  5  ω   -185.00  -8.00   0.50   38.00    --  -96.50  18.00-120.00  354
  6  ω   -164.00  -8.00   0.50   38.00    --  -96.50  46.00  30.00  312
  7  ω    -33.00  -8.00   0.50   38.00    --  -96.50  28.00 -90.00   50
  8  ω   -114.00  -9.00   0.50   38.00    --  -96.50   9.00-180.00  210
  9  ω   -185.00 -80.00   0.50   38.00    --  -96.50  37.00 -90.00  210
 10  ω   -143.00-118.00   0.50   38.00    --  -96.50  18.00  60.00   50
 11  ω   -184.00 -44.00   0.50   38.00    --  -96.50  28.00 -90.00  280
;
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0143527000
_diffrn_orient_matrix_UB_12      0.0405160000
_diffrn_orient_matrix_UB_13      0.0416045000
_diffrn_orient_matrix_UB_21      -0.1472709000
_diffrn_orient_matrix_UB_22      0.0288770000
_diffrn_orient_matrix_UB_23      -0.0163940000
_diffrn_orient_matrix_UB_31      -0.0852250000
_diffrn_orient_matrix_UB_32      -0.0567219000
_diffrn_orient_matrix_UB_33      0.0213247000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                9853
_reflns_number_total             11468
_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 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 4090 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11468
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.016
_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)+(0.0486P)²+0.9055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          
;
One of the toluene solvates showed disorder in positioning and was modelled in
 two parts with geometric and thermal restraints on both.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C87B-C81B = C87A-C81A
 1.51 with sigma of 0.02
 C82A-C81A = C83A-C82A = C86A-C81A = C86A-C85A = C85A-C84A = C84A-C83A
 1.39 with sigma of 0.02
 C82B-C81B = C83B-C82B = C84B-C83B = C85B-C84B = C86B-C85B = C86B-C81B
 1.39 with sigma of 0.02
3. Restrained planarity
 C81B, C82B, C83B, C84B, C85B, C86B, C87B
 with sigma of 0.1
 C81A, C82A, C83A, C84A, C85A, C86A, C87A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C81A \\sim C81B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
5. Rigid body (RIGU) restrains
 C81A, C82A, C83A, C84A, C85A, C86A, C87A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81B, C82B, C83B, C84B, C85B, C86B, C87B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C81B)=Sof(C82B)=Sof(H82B)=Sof(C83B)=Sof(H83B)=Sof(C84B)=Sof(H84B)=
 Sof(C85B)=Sof(H85B)=Sof(C86B)=Sof(H86B)=Sof(C87B)=Sof(H87D)=Sof(H87E)=
 Sof(H87F)=1-FVAR(1)
 Sof(C81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C10(H10), C11(H11), C13(H13), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C72(H72),
 C73(H73), C74(H74), C76(H76), C77(H77), C82A(H82A), C83A(H83A), C84A(H84A),
 C85A(H85A), C86A(H86A), C82B(H82B), C83B(H83B), C84B(H84B), C85B(H85B),
 C86B(H86B)
7.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C78(H78A,H78B,H78C),
 C87A(H87A,H87B,H87C), C87B(H87D,H87E,H87F)
;
_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
N21 N 0.4903(3) 0.63125(12) 0.45189(8) 0.0209(5) Uani 1 1 d . . . . .
N33 N 0.4979(3) 0.39553(12) 0.47531(8) 0.0207(5) Uani 1 1 d . . . . .
N34 N 0.2131(3) 0.53820(12) 0.57027(8) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.3559(3) 0.46632(15) 0.52290(9) 0.0209(6) Uani 1 1 d . . . . .
H1 H 0.323494 0.429383 0.538937 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3109(3) 0.52854(15) 0.53417(9) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.3529(3) 0.58388(15) 0.51136(9) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.319145 0.626072 0.519751 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4134(4) 0.73188(15) 0.49947(10) 0.0244(7) Uani 1 1 d . . . . .
H4A H 0.459182 0.710622 0.524807 0.029 Uiso 1 1 calc R U . . .
H4B H 0.304607 0.726639 0.501673 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4527(4) 0.80483(16) 0.49910(10) 0.0274(7) Uani 1 1 d . . . . .
H5A H 0.396236 0.827502 0.521976 0.033 Uiso 1 1 calc R U . . .
H5B H 0.559588 0.810100 0.505428 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4181(4) 0.83635(16) 0.45604(11) 0.0314(7) Uani 1 1 d . . . . .
H6A H 0.437770 0.884004 0.457719 0.038 Uiso 1 1 calc R U . . .
H6B H 0.311750 0.830216 0.449302 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5118(4) 0.80643(16) 0.42030(11) 0.0305(8) Uani 1 1 d . . . . .
H7A H 0.469717 0.818820 0.392047 0.037 Uiso 1 1 calc R U . . .
H7B H 0.613799 0.824080 0.421945 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6431(4) 0.69195(16) 0.35358(10) 0.0277(7) Uani 1 1 d . . . . .
H8 H 0.653523 0.733599 0.340279 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6957(4) 0.63537(16) 0.33265(10) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.6805(4) 0.57525(16) 0.35336(10) 0.0260(7) Uani 1 1 d . . . . .
H10 H 0.718180 0.537386 0.339354 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7077(3) 0.40857(15) 0.37370(10) 0.0231(6) Uani 1 1 d . . . . .
H11 H 0.748011 0.439121 0.353838 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7281(3) 0.34205(16) 0.36546(9) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.6718(3) 0.29631(16) 0.39453(9) 0.0237(6) Uani 1 1 d . . . . .
H13 H 0.685065 0.250757 0.389568 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5108(4) 0.21353(16) 0.47469(10) 0.0290(7) Uani 1 1 d . . . . .
H14A H 0.610533 0.195132 0.480115 0.035 Uiso 1 1 calc R U . . .
H14B H 0.469686 0.191839 0.448836 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4110(4) 0.19950(17) 0.51315(12) 0.0356(8) Uani 1 1 d . . . . .
H15A H 0.305940 0.202369 0.504135 0.043 Uiso 1 1 calc R U . . .
H15B H 0.429446 0.154398 0.523572 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4391(5) 0.24777(18) 0.54941(11) 0.0375(8) Uani 1 1 d . . . . .
H16A H 0.544393 0.245013 0.558146 0.045 Uiso 1 1 calc R U . . .
H16B H 0.377666 0.235447 0.574516 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4035(4) 0.31822(16) 0.53661(10) 0.0263(7) Uani 1 1 d . . . . .
H17A H 0.294715 0.324481 0.535792 0.032 Uiso 1 1 calc R U . . .
H17B H 0.445072 0.348783 0.558184 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4497(3) 0.45833(15) 0.48763(9) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.4958(3) 0.51313(15) 0.46218(9) 0.0191(6) Uani 1 1 d . . . . .
C20 C 0.4460(3) 0.57637(15) 0.47580(9) 0.0197(6) Uani 1 1 d . . . . .
C22 C 0.4681(3) 0.69940(15) 0.45903(10) 0.0219(6) Uani 1 1 d . . . . .
C23 C 0.5164(4) 0.73367(16) 0.42392(10) 0.0250(7) Uani 1 1 d . . . . .
C24 C 0.5756(4) 0.68696(15) 0.39380(10) 0.0236(6) Uani 1 1 d . . . . .
C25 C 0.5607(3) 0.62496(16) 0.41211(9) 0.0228(6) Uani 1 1 d . . . . .
C26 C 0.6123(3) 0.56712(15) 0.39399(9) 0.0222(6) Uani 1 1 d . . . . .
C28 C 0.6311(3) 0.43326(15) 0.40969(9) 0.0217(6) Uani 1 1 d . . . . .
C29 C 0.5786(3) 0.38537(15) 0.43778(9) 0.0208(6) Uani 1 1 d . . . . .
C30 C 0.5954(3) 0.31802(15) 0.43111(10) 0.0227(6) Uani 1 1 d . . . . .
C31 C 0.5234(3) 0.28566(15) 0.46663(9) 0.0229(6) Uani 1 1 d . . . . .
C32 C 0.4681(3) 0.33280(15) 0.49328(9) 0.0220(6) Uani 1 1 d . . . . .
C35 C 0.4147(3) 0.51659(15) 0.62059(10) 0.0211(6) Uani 1 1 d . . . . .
H35 H 0.475262 0.501989 0.597508 0.025 Uiso 1 1 calc R U . . .
C36 C 0.4698(3) 0.51595(15) 0.66208(10) 0.0234(6) Uani 1 1 d . . . . .
H36 H 0.567573 0.500668 0.667382 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3828(3) 0.53757(16) 0.69594(10) 0.0253(7) Uani 1 1 d . . . . .
H37 H 0.420370 0.537188 0.724469 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2401(3) 0.55978(16) 0.68776(9) 0.0231(6) Uani 1 1 d . . . . .
H38 H 0.180285 0.574267 0.711028 0.028 Uiso 1 1 calc R U . . .
C39 C 0.0316(3) 0.59204(14) 0.63709(9) 0.0195(6) Uani 1 1 d . . . . .
C40 C -0.1867(3) 0.56249(15) 0.58876(9) 0.0208(6) Uani 1 1 d . . . . .
H40 H -0.251044 0.577963 0.610697 0.025 Uiso 1 1 calc R U . . .
C41 C -0.2467(3) 0.54043(15) 0.55017(10) 0.0223(6) Uani 1 1 d . . . . .
H41 H -0.350850 0.541373 0.545664 0.027 Uiso 1 1 calc R U . . .
C42 C -0.1529(3) 0.51706(15) 0.51840(10) 0.0234(6) Uani 1 1 d . . . . .
H42 H -0.192962 0.501303 0.492115 0.028 Uiso 1 1 calc R U . . .
C43 C -0.0010(3) 0.51658(15) 0.52478(9) 0.0207(6) Uani 1 1 d . . . . .
H43 H 0.062659 0.500678 0.502810 0.025 Uiso 1 1 calc R U . . .
C44 C 0.2704(3) 0.53858(14) 0.61231(9) 0.0185(6) Uani 1 1 d . . . . .
C45 C 0.1828(3) 0.56130(14) 0.64621(9) 0.0186(6) Uani 1 1 d . . . . .
C46 C -0.0347(3) 0.56238(14) 0.59591(9) 0.0177(6) Uani 1 1 d . . . . .
C47 C 0.0592(3) 0.53946(14) 0.56354(9) 0.0187(6) Uani 1 1 d . . . . .
C48 C -0.1237(3) 0.53188(16) 0.69644(10) 0.0232(6) Uani 1 1 d . . . . .
H48 H -0.093224 0.489507 0.687401 0.028 Uiso 1 1 calc R U . . .
C49 C -0.2193(4) 0.53950(18) 0.73131(10) 0.0282(7) Uani 1 1 d . . . . .
H49 H -0.252990 0.502038 0.746589 0.034 Uiso 1 1 calc R U . . .
C50 C -0.2658(4) 0.60162(18) 0.74387(10) 0.0300(8) Uani 1 1 d . . . . .
H50 H -0.331718 0.605974 0.767508 0.036 Uiso 1 1 calc R U . . .
C51 C -0.2179(4) 0.65684(18) 0.72265(10) 0.0290(7) Uani 1 1 d . . . . .
H51 H -0.251703 0.699007 0.731091 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0516(4) 0.76718(17) 0.66233(11) 0.0291(7) Uani 1 1 d . . . . .
H52 H -0.112847 0.789227 0.682514 0.035 Uiso 1 1 calc R U . . .
C53 C 0.0328(4) 0.80256(16) 0.63322(11) 0.0307(7) Uani 1 1 d . . . . .
H53 H 0.028820 0.849070 0.633275 0.037 Uiso 1 1 calc R U . . .
C54 C 0.1237(4) 0.77008(17) 0.60383(11) 0.0289(7) Uani 1 1 d . . . . .
H54 H 0.181864 0.794740 0.584181 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1300(3) 0.70211(16) 0.60299(10) 0.0248(7) Uani 1 1 d . . . . .
H55 H 0.191629 0.680155 0.582839 0.030 Uiso 1 1 calc R U . . .
C56 C -0.0740(3) 0.58750(16) 0.67524(9) 0.0209(6) Uani 1 1 d . . . . .
C57 C -0.1191(3) 0.64983(16) 0.68856(9) 0.0232(6) Uani 1 1 d . . . . .
C58 C -0.0458(3) 0.69936(16) 0.66170(10) 0.0238(7) Uani 1 1 d . . . . .
C59 C 0.0452(3) 0.66684(15) 0.63197(9) 0.0214(6) Uani 1 1 d . . . . .
C60 C 0.7641(4) 0.64111(17) 0.28755(10) 0.0316(8) Uani 1 1 d . . . . .
C61 C 0.8426(4) 0.57841(19) 0.27345(11) 0.0374(9) Uani 1 1 d . . . . .
H61A H 0.918338 0.566758 0.294712 0.056 Uiso 1 1 calc R U . . .
H61B H 0.889732 0.585472 0.245440 0.056 Uiso 1 1 calc R U . . .
H61C H 0.770282 0.542778 0.271160 0.056 Uiso 1 1 calc R U . . .
C62 C 0.8795(6) 0.6965(2) 0.28697(13) 0.0546(12) Uani 1 1 d . . . . .
H62A H 0.830654 0.738316 0.293100 0.082 Uiso 1 1 calc R U . . .
H62B H 0.926362 0.698456 0.258571 0.082 Uiso 1 1 calc R U . . .
H62C H 0.955185 0.687922 0.308866 0.082 Uiso 1 1 calc R U . . .
C63 C 0.6407(5) 0.6556(2) 0.25559(12) 0.0538(12) Uani 1 1 d . . . . .
H63A H 0.566207 0.620746 0.256883 0.081 Uiso 1 1 calc R U . . .
H63B H 0.682096 0.657871 0.226494 0.081 Uiso 1 1 calc R U . . .
H63C H 0.594320 0.697639 0.262796 0.081 Uiso 1 1 calc R U . . .
C64 C 0.8059(3) 0.32157(16) 0.32366(10) 0.0246(7) Uani 1 1 d . . . . .
C65 C 0.8350(4) 0.24785(18) 0.32172(11) 0.0327(8) Uani 1 1 d . . . . .
H65A H 0.740607 0.224211 0.323327 0.049 Uiso 1 1 calc R U . . .
H65B H 0.898055 0.234965 0.345932 0.049 Uiso 1 1 calc R U . . .
H65C H 0.884918 0.237096 0.294640 0.049 Uiso 1 1 calc R U . . .
C66 C 0.9550(4) 0.3571(2) 0.31918(13) 0.0441(10) Uani 1 1 d . . . . .
H66A H 1.003237 0.343513 0.292397 0.066 Uiso 1 1 calc R U . . .
H66B H 1.018618 0.345909 0.343632 0.066 Uiso 1 1 calc R U . . .
H66C H 0.938244 0.404524 0.318647 0.066 Uiso 1 1 calc R U . . .
C67 C 0.7075(4) 0.34011(19) 0.28536(10) 0.0340(8) Uani 1 1 d . . . . .
H67A H 0.756913 0.327520 0.258539 0.051 Uiso 1 1 calc R U . . .
H67B H 0.690290 0.387515 0.285444 0.051 Uiso 1 1 calc R U . . .
H67C H 0.612465 0.317134 0.287602 0.051 Uiso 1 1 calc R U . . .
B27 B 0.5865(4) 0.50435(18) 0.42042(11) 0.0219(7) Uani 1 1 d . . . . .
C71 C 0.4676(4) 0.13891(17) 0.63921(11) 0.0343(8) Uani 1 1 d . . . . .
C72 C 0.3669(4) 0.10679(16) 0.61308(11) 0.0336(8) Uani 1 1 d . . . . .
H72 H 0.402435 0.078642 0.591040 0.040 Uiso 1 1 calc R U . . .
C73 C 0.2167(5) 0.11469(19) 0.61829(14) 0.0450(10) Uani 1 1 d . . . . .
H73 H 0.149889 0.092352 0.599803 0.054 Uiso 1 1 calc R U . . .
C74 C 0.1630(5) 0.1548(2) 0.65017(18) 0.0629(13) Uani 1 1 d . . . . .
H74 H 0.059253 0.160512 0.653794 0.076 Uiso 1 1 calc R U . . .
C76 C 0.2614(6) 0.1867(3) 0.67683(16) 0.0648(14) Uani 1 1 d . . . . .
H76 H 0.225161 0.214055 0.699213 0.078 Uiso 1 1 calc R U . . .
C77 C 0.4131(5) 0.1793(2) 0.67121(12) 0.0475(10) Uani 1 1 d . . . . .
H77 H 0.479845 0.202047 0.689486 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6322(5) 0.1298(2) 0.63303(15) 0.0499(10) Uani 1 1 d . . . . .
H78A H 0.669633 0.098599 0.654365 0.075 Uiso 1 1 calc R U . . .
H78B H 0.682492 0.172003 0.636662 0.075 Uiso 1 1 calc R U . . .
H78C H 0.651257 0.112932 0.604062 0.075 Uiso 1 1 calc R U . . .
C81A C 0.2241(15) 0.5346(7) 0.3545(6) 0.032(3) Uani 0.67(2) 1 d D U P A 1
C82A C 0.3209(15) 0.4827(6) 0.3478(4) 0.035(2) Uani 0.67(2) 1 d D . P A 1
H82A H 0.399789 0.487393 0.327850 0.041 Uiso 0.67(2) 1 calc R U P A 1
C83A C 0.3042(12) 0.4239(4) 0.3700(3) 0.038(2) Uani 0.67(2) 1 d D . P A 1
H83A H 0.369047 0.388305 0.364308 0.046 Uiso 0.67(2) 1 calc R U P A 1
C84A C 0.1924(17) 0.4175(6) 0.4003(3) 0.047(3) Uani 0.67(2) 1 d D . P A 1
H84A H 0.183499 0.378349 0.416652 0.056 Uiso 0.67(2) 1 calc R U P A 1
C85A C 0.0945(15) 0.4683(7) 0.4066(3) 0.051(3) Uani 0.67(2) 1 d D . P A 1
H85A H 0.015987 0.463691 0.426728 0.062 Uiso 0.67(2) 1 calc R U P A 1
C86A C 0.1098(17) 0.5257(8) 0.3839(5) 0.048(3) Uani 0.67(2) 1 d D . P A 1
H86A H 0.040521 0.560102 0.388346 0.057 Uiso 0.67(2) 1 calc R U P A 1
C87A C 0.2514(17) 0.5986(6) 0.3310(5) 0.046(3) Uani 0.67(2) 1 d D . P A 1
H87A H 0.214146 0.595158 0.301506 0.069 Uiso 0.67(2) 1 calc R U P A 1
H87B H 0.357913 0.607881 0.330453 0.069 Uiso 0.67(2) 1 calc R U P A 1
H87C H 0.199612 0.634238 0.345912 0.069 Uiso 0.67(2) 1 calc R U P A 1
C81B C 0.229(4) 0.5296(16) 0.3518(12) 0.045(8) Uani 0.33(2) 1 d D U P A 2
C82B C 0.303(3) 0.4712(14) 0.3586(9) 0.047(5) Uani 0.33(2) 1 d D . P A 2
H82B H 0.392813 0.461748 0.343823 0.057 Uiso 0.33(2) 1 calc R U P A 2
C83B C 0.244(3) 0.4272(10) 0.3872(8) 0.047(5) Uani 0.33(2) 1 d D . P A 2
H83B H 0.293700 0.386725 0.391225 0.057 Uiso 0.33(2) 1 calc R U P A 2
C84B C 0.115(3) 0.4381(10) 0.4105(8) 0.043(5) Uani 0.33(2) 1 d D . P A 2
H84B H 0.079595 0.407239 0.430823 0.052 Uiso 0.33(2) 1 calc R U P A 2
C85B C 0.042(3) 0.4966(11) 0.4026(6) 0.044(4) Uani 0.33(2) 1 d D . P A 2
H85B H -0.047611 0.505941 0.417274 0.053 Uiso 0.33(2) 1 calc R U P A 2
C86B C 0.098(3) 0.5408(13) 0.3739(10) 0.035(5) Uani 0.33(2) 1 d D . P A 2
H86B H 0.045725 0.580453 0.368855 0.043 Uiso 0.33(2) 1 calc R U P A 2
C87B C 0.284(3) 0.5828(15) 0.3221(10) 0.056(7) Uani 0.33(2) 1 d D . P A 2
H87D H 0.212831 0.589314 0.298808 0.084 Uiso 0.33(2) 1 calc R U P A 2
H87E H 0.380342 0.570003 0.309986 0.084 Uiso 0.33(2) 1 calc R U P A 2
H87F H 0.295716 0.623744 0.338288 0.084 Uiso 0.33(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N21 C20 1.403(4) . ?
N21 C22 1.423(4) . ?
N21 C25 1.397(4) . ?
N33 C18 1.407(4) . ?
N33 C29 1.391(4) . ?
N33 C32 1.422(4) . ?
N34 C2 1.442(3) . ?
N34 C44 1.406(4) . ?
N34 C47 1.404(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(4) . ?
C1 C18 1.396(4) . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C20 1.397(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.531(4) . ?
C4 C22 1.505(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C23 1.490(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(4) . ?
C8 C24 1.395(4) . ?
C9 C10 1.393(4) . ?
C9 C60 1.537(4) . ?
C10 H10 0.9500 . ?
C10 C26 1.415(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C28 1.409(4) . ?
C12 C13 1.396(4) . ?
C12 C64 1.536(4) . ?
C13 H13 0.9500 . ?
C13 C30 1.402(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(5) . ?
C14 C31 1.498(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C32 1.498(4) . ?
C18 C19 1.432(4) . ?
C19 C20 1.431(4) . ?
C19 B27 1.545(4) . ?
C22 C23 1.368(4) . ?
C23 C24 1.440(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.389(4) . ?
C26 B27 1.540(5) . ?
C28 C29 1.394(4) . ?
C28 B27 1.542(5) . ?
C29 C30 1.398(4) . ?
C30 C31 1.442(4) . ?
C31 C32 1.365(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C35 C44 1.402(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C45 1.393(4) . ?
C39 C45 1.528(4) . ?
C39 C46 1.538(4) . ?
C39 C56 1.525(4) . ?
C39 C59 1.540(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(4) . ?
C40 C46 1.389(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9500 . ?
C43 C47 1.402(4) . ?
C44 C45 1.397(4) . ?
C46 C47 1.397(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(4) . ?
C48 C56 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(5) . ?
C51 H51 0.9500 . ?
C51 C57 1.393(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(5) . ?
C52 C58 1.385(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(5) . ?
C55 H55 0.9500 . ?
C55 C59 1.384(4) . ?
C56 C57 1.398(4) . ?
C57 C58 1.469(5) . ?
C58 C59 1.404(4) . ?
C60 C61 1.527(5) . ?
C60 C62 1.537(5) . ?
C60 C63 1.522(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.529(5) . ?
C64 C66 1.534(5) . ?
C64 C67 1.533(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.384(5) . ?
C71 C77 1.383(5) . ?
C71 C78 1.508(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(6) . ?
C74 H74 0.9500 . ?
C74 C76 1.378(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(7) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81A C82A 1.389(13) . ?
C81A C86A 1.389(13) . ?
C81A C87A 1.517(12) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.391(10) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.388(11) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.376(13) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.376(13) . ?
C86A H86A 0.9500 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C81B C82B 1.38(2) . ?
C81B C86B 1.39(2) . ?
C81B C87B 1.51(2) . ?
C82B H82B 0.9500 . ?
C82B C83B 1.37(2) . ?
C83B H83B 0.9500 . ?
C83B C84B 1.38(2) . ?
C84B H84B 0.9500 . ?
C84B C85B 1.385(19) . ?
C85B H85B 0.9500 . ?
C85B C86B 1.368(19) . ?
C86B H86B 0.9500 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 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
C20 N21 C22 131.1(2) . . ?
C25 N21 C20 121.7(3) . . ?
C25 N21 C22 107.0(2) . . ?
C18 N33 C32 130.9(2) . . ?
C29 N33 C18 121.7(2) . . ?
C29 N33 C32 107.1(2) . . ?
C44 N34 C2 120.0(2) . . ?
C47 N34 C2 119.5(2) . . ?
C47 N34 C44 120.1(2) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C18 119.1(3) . . ?
C18 C1 H1 120.4 . . ?
C1 C2 N34 120.3(3) . . ?
C1 C2 C3 122.6(3) . . ?
C3 C2 N34 117.0(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C20 118.7(3) . . ?
C20 C3 H3 120.7 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C22 C4 H4A 109.6 . . ?
C22 C4 H4B 109.6 . . ?
C22 C4 C5 110.3(3) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.8(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.1(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C23 C7 C6 111.1(3) . . ?
C23 C7 H7A 109.4 . . ?
C23 C7 H7B 109.4 . . ?
C9 C8 H8 119.9 . . ?
C24 C8 H8 119.9 . . ?
C24 C8 C9 120.1(3) . . ?
C8 C9 C60 119.7(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C60 121.9(3) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C26 124.0(3) . . ?
C26 C10 H10 118.0 . . ?
C12 C11 H11 118.0 . . ?
C12 C11 C28 124.0(3) . . ?
C28 C11 H11 118.0 . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C64 118.8(3) . . ?
C13 C12 C64 122.2(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C30 119.6(3) . . ?
C30 C13 H13 120.2 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C31 C14 H14A 109.4 . . ?
C31 C14 H14B 109.4 . . ?
C31 C14 C15 111.2(3) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.5(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C32 C17 C16 109.9(3) . . ?
C32 C17 H17A 109.7 . . ?
C32 C17 H17B 109.7 . . ?
N33 C18 C19 118.1(3) . . ?
C1 C18 N33 120.5(3) . . ?
C1 C18 C19 121.3(3) . . ?
C18 C19 B27 121.9(3) . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 B27 121.3(3) . . ?
N21 C20 C19 118.3(3) . . ?
C3 C20 N21 120.2(3) . . ?
C3 C20 C19 121.5(3) . . ?
N21 C22 C4 127.4(3) . . ?
C23 C22 N21 109.3(3) . . ?
C23 C22 C4 123.1(3) . . ?
C22 C23 C7 124.1(3) . . ?
C22 C23 C24 107.4(3) . . ?
C24 C23 C7 128.4(3) . . ?
C8 C24 C23 134.2(3) . . ?
C25 C24 C8 118.4(3) . . ?
C25 C24 C23 107.4(3) . . ?
C24 C25 N21 108.8(3) . . ?
C26 C25 N21 126.2(3) . . ?
C26 C25 C24 125.0(3) . . ?
C10 C26 B27 129.8(3) . . ?
C25 C26 C10 114.1(3) . . ?
C25 C26 B27 116.1(3) . . ?
C11 C28 B27 129.5(3) . . ?
C29 C28 C11 114.4(3) . . ?
C29 C28 B27 115.8(3) . . ?
N33 C29 C28 126.8(3) . . ?
N33 C29 C30 109.1(3) . . ?
C28 C29 C30 124.0(3) . . ?
C13 C30 C31 134.3(3) . . ?
C29 C30 C13 119.0(3) . . ?
C29 C30 C31 106.7(3) . . ?
C30 C31 C14 127.8(3) . . ?
C32 C31 C14 124.3(3) . . ?
C32 C31 C30 107.9(3) . . ?
N33 C32 C17 127.3(3) . . ?
C31 C32 N33 109.1(3) . . ?
C31 C32 C17 123.3(3) . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C44 120.6(3) . . ?
C44 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C45 121.5(3) . . ?
C45 C38 H38 119.3 . . ?
C45 C39 C46 109.9(2) . . ?
C45 C39 C59 110.8(2) . . ?
C46 C39 C59 109.6(2) . . ?
C56 C39 C45 112.9(2) . . ?
C56 C39 C46 112.4(2) . . ?
C56 C39 C59 101.0(2) . . ?
C41 C40 H40 119.3 . . ?
C46 C40 H40 119.3 . . ?
C46 C40 C41 121.5(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C47 120.3(3) . . ?
C47 C43 H43 119.9 . . ?
C35 C44 N34 120.7(3) . . ?
C45 C44 N34 119.7(2) . . ?
C45 C44 C35 119.6(3) . . ?
C38 C45 C39 120.9(3) . . ?
C38 C45 C44 118.9(3) . . ?
C44 C45 C39 120.1(2) . . ?
C40 C46 C39 121.1(2) . . ?
C40 C46 C47 119.0(3) . . ?
C47 C46 C39 119.7(2) . . ?
C43 C47 N34 120.3(3) . . ?
C46 C47 N34 119.9(2) . . ?
C46 C47 C43 119.7(3) . . ?
C49 C48 H48 120.7 . . ?
C56 C48 H48 120.7 . . ?
C56 C48 C49 118.6(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C57 118.8(3) . . ?
C57 C51 H51 120.6 . . ?
C53 C52 H52 120.3 . . ?
C58 C52 H52 120.3 . . ?
C58 C52 C53 119.4(3) . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.5 . . ?
C59 C55 C54 119.0(3) . . ?
C59 C55 H55 120.5 . . ?
C48 C56 C39 128.4(3) . . ?
C48 C56 C57 120.6(3) . . ?
C57 C56 C39 110.9(3) . . ?
C51 C57 C56 120.4(3) . . ?
C51 C57 C58 130.6(3) . . ?
C56 C57 C58 109.1(3) . . ?
C52 C58 C57 131.5(3) . . ?
C52 C58 C59 120.3(3) . . ?
C59 C58 C57 108.2(3) . . ?
C55 C59 C39 128.8(3) . . ?
C55 C59 C58 120.4(3) . . ?
C58 C59 C39 110.7(3) . . ?
C9 C60 C62 109.8(3) . . ?
C61 C60 C9 112.6(3) . . ?
C61 C60 C62 107.3(3) . . ?
C63 C60 C9 108.5(3) . . ?
C63 C60 C61 108.4(3) . . ?
C63 C60 C62 110.2(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C12 112.3(3) . . ?
C65 C64 C66 108.1(3) . . ?
C65 C64 C67 108.2(3) . . ?
C66 C64 C12 110.4(3) . . ?
C67 C64 C12 109.0(2) . . ?
C67 C64 C66 108.7(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C26 B27 C19 115.6(3) . . ?
C26 B27 C28 128.9(3) . . ?
C28 B27 C19 115.4(3) . . ?
C72 C71 C78 120.9(3) . . ?
C77 C71 C72 118.1(4) . . ?
C77 C71 C78 121.0(4) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 C71 121.5(3) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(4) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C76 119.2(4) . . ?
C76 C74 H74 120.4 . . ?
C74 C76 H76 119.7 . . ?
C74 C76 C77 120.5(4) . . ?
C77 C76 H76 119.7 . . ?
C71 C77 C76 120.5(4) . . ?
C71 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C71 C78 H78A 109.5 . . ?
C71 C78 H78B 109.5 . . ?
C71 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82A C81A C86A 117.7(13) . . ?
C82A C81A C87A 118.9(10) . . ?
C86A C81A C87A 123.3(12) . . ?
C81A C82A H82A 119.5 . . ?
C81A C82A C83A 121.0(11) . . ?
C83A C82A H82A 119.5 . . ?
C82A C83A H83A 120.1 . . ?
C84A C83A C82A 119.8(9) . . ?
C84A C83A H83A 120.1 . . ?
C83A C84A H84A 120.3 . . ?
C85A C84A C83A 119.5(8) . . ?
C85A C84A H84A 120.3 . . ?
C84A C85A H85A 119.8 . . ?
C84A C85A C86A 120.3(9) . . ?
C86A C85A H85A 119.8 . . ?
C81A C86A H86A 119.2 . . ?
C85A C86A C81A 121.6(12) . . ?
C85A C86A H86A 119.2 . . ?
C81A C87A H87A 109.5 . . ?
C81A C87A H87B 109.5 . . ?
C81A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C82B C81B C86B 119(3) . . ?
C82B C81B C87B 124(3) . . ?
C86B C81B C87B 118(3) . . ?
C81B C82B H82B 120.8 . . ?
C83B C82B C81B 118(3) . . ?
C83B C82B H82B 120.8 . . ?
C82B C83B H83B 117.9 . . ?
C82B C83B C84B 124(2) . . ?
C84B C83B H83B 117.9 . . ?
C83B C84B H84B 121.8 . . ?
C83B C84B C85B 116.4(19) . . ?
C85B C84B H84B 121.8 . . ?
C84B C85B H85B 119.7 . . ?
C86B C85B C84B 121(2) . . ?
C86B C85B H85B 119.7 . . ?
C81B C86B H86B 119.0 . . ?
C85B C86B C81B 122(2) . . ?
C85B C86B H86B 119.0 . . ?
C81B C87B H87D 109.5 . . ?
C81B C87B H87E 109.5 . . ?
C81B C87B H87F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 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
N21 C22 C23 C7 -179.3(3) . . . . ?
N21 C22 C23 C24 -1.8(4) . . . . ?
N21 C25 C26 C10 -179.5(3) . . . . ?
N21 C25 C26 B27 0.9(4) . . . . ?
N33 C18 C19 C20 -179.4(2) . . . . ?
N33 C18 C19 B27 4.3(4) . . . . ?
N33 C29 C30 C13 179.0(3) . . . . ?
N33 C29 C30 C31 -0.9(3) . . . . ?
N34 C2 C3 C20 -179.1(2) . . . . ?
N34 C44 C45 C38 178.4(3) . . . . ?
N34 C44 C45 C39 -6.2(4) . . . . ?
C1 C2 C3 C20 -0.7(4) . . . . ?
C1 C18 C19 C20 2.5(4) . . . . ?
C1 C18 C19 B27 -173.7(3) . . . . ?
C2 N34 C44 C35 -13.2(4) . . . . ?
C2 N34 C44 C45 166.6(3) . . . . ?
C2 N34 C47 C43 14.9(4) . . . . ?
C2 N34 C47 C46 -166.3(3) . . . . ?
C2 C1 C18 N33 179.9(3) . . . . ?
C2 C1 C18 C19 -2.1(4) . . . . ?
C2 C3 C20 N21 179.7(3) . . . . ?
C2 C3 C20 C19 1.2(4) . . . . ?
C4 C5 C6 C7 -63.3(4) . . . . ?
C4 C22 C23 C7 -4.1(5) . . . . ?
C4 C22 C23 C24 173.4(3) . . . . ?
C5 C4 C22 N21 161.5(3) . . . . ?
C5 C4 C22 C23 -12.8(4) . . . . ?
C5 C6 C7 C23 44.2(4) . . . . ?
C6 C7 C23 C22 -11.9(5) . . . . ?
C6 C7 C23 C24 171.1(3) . . . . ?
C7 C23 C24 C8 -0.7(6) . . . . ?
C7 C23 C24 C25 177.4(3) . . . . ?
C8 C9 C10 C26 1.3(5) . . . . ?
C8 C9 C60 C61 168.5(3) . . . . ?
C8 C9 C60 C62 49.0(5) . . . . ?
C8 C9 C60 C63 -71.5(4) . . . . ?
C8 C24 C25 N21 -179.7(3) . . . . ?
C8 C24 C25 C26 2.2(5) . . . . ?
C9 C8 C24 C23 177.2(3) . . . . ?
C9 C8 C24 C25 -0.7(5) . . . . ?
C9 C10 C26 C25 -0.1(4) . . . . ?
C9 C10 C26 B27 179.4(3) . . . . ?
C10 C9 C60 C61 -13.1(5) . . . . ?
C10 C9 C60 C62 -132.6(4) . . . . ?
C10 C9 C60 C63 106.9(4) . . . . ?
C10 C26 B27 C19 -175.0(3) . . . . ?
C10 C26 B27 C28 1.1(5) . . . . ?
C11 C12 C13 C30 0.4(4) . . . . ?
C11 C12 C64 C65 173.7(3) . . . . ?
C11 C12 C64 C66 52.9(4) . . . . ?
C11 C12 C64 C67 -66.5(4) . . . . ?
C11 C28 C29 N33 -179.0(3) . . . . ?
C11 C28 C29 C30 -1.7(4) . . . . ?
C11 C28 B27 C19 177.3(3) . . . . ?
C11 C28 B27 C26 1.1(5) . . . . ?
C12 C11 C28 C29 1.5(4) . . . . ?
C12 C11 C28 B27 -173.0(3) . . . . ?
C12 C13 C30 C29 -0.6(4) . . . . ?
C12 C13 C30 C31 179.3(3) . . . . ?
C13 C12 C64 C65 -9.1(4) . . . . ?
C13 C12 C64 C66 -129.9(3) . . . . ?
C13 C12 C64 C67 110.8(3) . . . . ?
C13 C30 C31 C14 0.4(6) . . . . ?
C13 C30 C31 C32 179.5(3) . . . . ?
C14 C15 C16 C17 62.6(4) . . . . ?
C14 C31 C32 N33 -179.0(3) . . . . ?
C14 C31 C32 C17 7.5(5) . . . . ?
C15 C14 C31 C30 -173.6(3) . . . . ?
C15 C14 C31 C32 7.5(4) . . . . ?
C15 C16 C17 C32 -46.0(4) . . . . ?
C16 C17 C32 N33 -160.3(3) . . . . ?
C16 C17 C32 C31 11.9(4) . . . . ?
C18 N33 C29 C28 4.9(4) . . . . ?
C18 N33 C29 C30 -172.8(3) . . . . ?
C18 N33 C32 C17 -15.1(5) . . . . ?
C18 N33 C32 C31 171.8(3) . . . . ?
C18 C1 C2 N34 179.5(2) . . . . ?
C18 C1 C2 C3 1.2(4) . . . . ?
C18 C19 C20 N21 179.4(2) . . . . ?
C18 C19 C20 C3 -2.1(4) . . . . ?
C18 C19 B27 C26 173.3(3) . . . . ?
C18 C19 B27 C28 -3.4(4) . . . . ?
C20 N21 C22 C4 12.4(5) . . . . ?
C20 N21 C22 C23 -172.6(3) . . . . ?
C20 N21 C25 C24 173.2(3) . . . . ?
C20 N21 C25 C26 -8.8(5) . . . . ?
C20 C19 B27 C26 -2.7(4) . . . . ?
C20 C19 B27 C28 -179.4(3) . . . . ?
C22 N21 C20 C3 6.5(5) . . . . ?
C22 N21 C20 C19 -174.9(3) . . . . ?
C22 N21 C25 C24 -2.9(3) . . . . ?
C22 N21 C25 C26 175.2(3) . . . . ?
C22 C4 C5 C6 45.4(4) . . . . ?
C22 C23 C24 C8 -178.1(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 N21 1.8(3) . . . . ?
C23 C24 C25 C26 -176.3(3) . . . . ?
C24 C8 C9 C10 -0.9(5) . . . . ?
C24 C8 C9 C60 177.5(3) . . . . ?
C24 C25 C26 C10 -1.8(4) . . . . ?
C24 C25 C26 B27 178.7(3) . . . . ?
C25 N21 C20 C3 -168.4(3) . . . . ?
C25 N21 C20 C19 10.1(4) . . . . ?
C25 N21 C22 C4 -172.0(3) . . . . ?
C25 N21 C22 C23 2.9(3) . . . . ?
C25 C26 B27 C19 4.4(4) . . . . ?
C25 C26 B27 C28 -179.4(3) . . . . ?
C28 C11 C12 C13 -0.9(5) . . . . ?
C28 C11 C12 C64 176.4(3) . . . . ?
C28 C29 C30 C13 1.3(5) . . . . ?
C28 C29 C30 C31 -178.7(3) . . . . ?
C29 N33 C18 C1 173.2(3) . . . . ?
C29 N33 C18 C19 -4.8(4) . . . . ?
C29 N33 C32 C17 170.7(3) . . . . ?
C29 N33 C32 C31 -2.5(3) . . . . ?
C29 C28 B27 C19 2.8(4) . . . . ?
C29 C28 B27 C26 -173.4(3) . . . . ?
C29 C30 C31 C14 -179.7(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 N33 1.9(3) . . . . ?
C30 C31 C32 C17 -171.6(3) . . . . ?
C31 C14 C15 C16 -40.9(4) . . . . ?
C32 N33 C18 C1 -0.3(4) . . . . ?
C32 N33 C18 C19 -178.3(3) . . . . ?
C32 N33 C29 C28 179.7(3) . . . . ?
C32 N33 C29 C30 2.0(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C35 C44 C45 C38 -1.8(4) . . . . ?
C35 C44 C45 C39 173.6(3) . . . . ?
C36 C35 C44 N34 -178.9(3) . . . . ?
C36 C35 C44 C45 1.3(4) . . . . ?
C36 C37 C38 C45 -0.5(5) . . . . ?
C37 C38 C45 C39 -173.9(3) . . . . ?
C37 C38 C45 C44 1.4(5) . . . . ?
C39 C46 C47 N34 5.6(4) . . . . ?
C39 C46 C47 C43 -175.6(3) . . . . ?
C39 C56 C57 C51 179.0(3) . . . . ?
C39 C56 C57 C58 -1.4(3) . . . . ?
C40 C41 C42 C43 -0.9(5) . . . . ?
C40 C46 C47 N34 -179.3(3) . . . . ?
C40 C46 C47 C43 -0.5(4) . . . . ?
C41 C40 C46 C39 174.9(3) . . . . ?
C41 C40 C46 C47 -0.1(4) . . . . ?
C41 C42 C43 C47 0.3(5) . . . . ?
C42 C43 C47 N34 179.2(3) . . . . ?
C42 C43 C47 C46 0.4(4) . . . . ?
C44 N34 C2 C1 80.8(4) . . . . ?
C44 N34 C2 C3 -100.7(3) . . . . ?
C44 N34 C47 C43 -157.6(3) . . . . ?
C44 N34 C47 C46 21.1(4) . . . . ?
C44 C35 C36 C37 -0.4(5) . . . . ?
C45 C39 C46 C40 156.0(3) . . . . ?
C45 C39 C46 C47 -29.0(4) . . . . ?
C45 C39 C56 C48 -58.5(4) . . . . ?
C45 C39 C56 C57 120.7(3) . . . . ?
C45 C39 C59 C55 58.4(4) . . . . ?
C45 C39 C59 C58 -122.4(3) . . . . ?
C46 C39 C45 C38 -155.5(3) . . . . ?
C46 C39 C45 C44 29.3(4) . . . . ?
C46 C39 C56 C48 66.5(4) . . . . ?
C46 C39 C56 C57 -114.3(3) . . . . ?
C46 C39 C59 C55 -63.1(4) . . . . ?
C46 C39 C59 C58 116.2(3) . . . . ?
C46 C40 C41 C42 0.8(5) . . . . ?
C47 N34 C2 C1 -91.7(3) . . . . ?
C47 N34 C2 C3 86.8(3) . . . . ?
C47 N34 C44 C35 159.3(3) . . . . ?
C47 N34 C44 C45 -20.9(4) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C48 C56 C57 C51 -1.7(4) . . . . ?
C48 C56 C57 C58 177.8(3) . . . . ?
C49 C48 C56 C39 179.1(3) . . . . ?
C49 C48 C56 C57 -0.1(4) . . . . ?
C49 C50 C51 C57 -1.2(5) . . . . ?
C50 C51 C57 C56 2.3(5) . . . . ?
C50 C51 C57 C58 -177.1(3) . . . . ?
C51 C57 C58 C52 0.6(6) . . . . ?
C51 C57 C58 C59 179.2(3) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C52 C58 C59 C39 -179.3(3) . . . . ?
C52 C58 C59 C55 0.0(4) . . . . ?
C53 C52 C58 C57 178.7(3) . . . . ?
C53 C52 C58 C59 0.3(5) . . . . ?
C53 C54 C55 C59 -0.3(5) . . . . ?
C54 C55 C59 C39 179.2(3) . . . . ?
C54 C55 C59 C58 0.0(4) . . . . ?
C56 C39 C45 C38 -29.1(4) . . . . ?
C56 C39 C45 C44 155.6(3) . . . . ?
C56 C39 C46 C40 29.4(4) . . . . ?
C56 C39 C46 C47 -155.6(3) . . . . ?
C56 C39 C59 C55 178.2(3) . . . . ?
C56 C39 C59 C58 -2.6(3) . . . . ?
C56 C48 C49 C50 1.2(5) . . . . ?
C56 C57 C58 C52 -178.9(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C57 C58 C59 C39 1.9(3) . . . . ?
C57 C58 C59 C55 -178.8(3) . . . . ?
C58 C52 C53 C54 -0.5(5) . . . . ?
C59 C39 C45 C38 83.3(3) . . . . ?
C59 C39 C45 C44 -92.0(3) . . . . ?
C59 C39 C46 C40 -82.0(3) . . . . ?
C59 C39 C46 C47 93.0(3) . . . . ?
C59 C39 C56 C48 -176.8(3) . . . . ?
C59 C39 C56 C57 2.4(3) . . . . ?
C60 C9 C10 C26 -177.0(3) . . . . ?
C64 C12 C13 C30 -176.9(3) . . . . ?
B27 C19 C20 N21 -4.4(4) . . . . ?
B27 C19 C20 C3 174.2(3) . . . . ?
B27 C28 C29 N33 -3.7(4) . . . . ?
B27 C28 C29 C30 173.6(3) . . . . ?
C71 C72 C73 C74 -0.5(6) . . . . ?
C72 C71 C77 C76 0.3(6) . . . . ?
C72 C73 C74 C76 -0.2(7) . . . . ?
C73 C74 C76 C77 0.9(8) . . . . ?
C74 C76 C77 C71 -1.0(7) . . . . ?
C77 C71 C72 C73 0.4(5) . . . . ?
C78 C71 C72 C73 -179.9(4) . . . . ?
C78 C71 C77 C76 -179.4(4) . . . . ?
C81A C82A C83A C84A -2.3(13) . . . . ?
C82A C81A C86A C85A 2(2) . . . . ?
C82A C83A C84A C85A 3.3(15) . . . . ?
C83A C84A C85A C86A -1.9(17) . . . . ?
C84A C85A C86A C81A -1(2) . . . . ?
C86A C81A C82A C83A -0.3(14) . . . . ?
C87A C81A C82A C83A 177.3(13) . . . . ?
C87A C81A C86A C85A -175.7(15) . . . . ?
C81B C82B C83B C84B -1(2) . . . . ?
C82B C81B C86B C85B 1(4) . . . . ?
C82B C83B C84B C85B 2(3) . . . . ?
C83B C84B C85B C86B -1(4) . . . . ?
C84B C85B C86B C81B 0(5) . . . . ?
C86B C81B C82B C83B -1(3) . . . . ?
C87B C81B C82B C83B 179(3) . . . . ?
C87B C81B C86B C85B -178(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Diffusion of isopropanol into toluene solution'
