# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_tBuPh-BN
_database_code_depnum_ccdc_archive 'CCDC 2356677'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H65 B N2'
_chemical_formula_sum            'C70 H65 B N2'
_chemical_formula_weight         945.05
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4271(5)
_cell_length_b                   13.9487(4)
_cell_length_c                   19.3551(8)
_cell_angle_alpha                102.551(3)
_cell_angle_beta                 105.385(4)
_cell_angle_gamma                106.129(3)
_cell_volume                     3187.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16454
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      1.6040
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90972
_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    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61542
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      173
_diffrn_detector                 'photon counting pixel array detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  80.00   0.50   52.00    --    4.40  45.00 176.56  144
  2  ω      8.00  80.00   0.50   52.00    --    4.40  45.00 176.56  144
  3  ω     41.00  78.00   0.50   52.00    --  -11.10  45.00 178.81   74
  4  ω    -11.00  77.00   0.50   52.00    --  -11.10  45.00  90.00  176
  5  ω      1.00  75.00   0.50   52.00    --  -11.10  45.00 -16.26  148
  6  ω    -99.00  70.00   0.50   52.00    --  -11.10  45.00  30.00  338
  7  ω   -100.00 -51.00   0.50   52.00    --  -11.10  45.00  90.00   98
  8  ω    -15.00  10.00   0.50   52.00    --  -11.10  45.00 178.81   50
  9  ω    -99.00  -7.00   0.50   52.00    --  -11.10  45.00 150.00  184
 10  ω     42.00  68.00   0.50   52.00    --  -11.10  45.00 150.00   52
 11  ω   -100.00 -44.00   0.50   52.00    --  -11.10  45.00 178.81  112
;
_diffrn_measurement_device       'AFC10: Fixed χ 3 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      0.0038011000
_diffrn_orient_matrix_UB_12      0.0525767000
_diffrn_orient_matrix_UB_13      0.0029635000
_diffrn_orient_matrix_UB_21      0.0584943000
_diffrn_orient_matrix_UB_22      0.0167330000
_diffrn_orient_matrix_UB_23      0.0147900000
_diffrn_orient_matrix_UB_31      0.0016445000
_diffrn_orient_matrix_UB_32      -0.0080379000
_diffrn_orient_matrix_UB_33      -0.0370859000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku FR-X'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9336
_reflns_number_total             15033
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a (release 21-02-2024))'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      1.027
_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)+(0.1734P)²+2.8046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3208
_refine_special_details          
;Heavily disordered solvent (likely THF) treated with SQUEEZE implemented in 
PLATON.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C)
;
_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
N20 N 0.5648(2) 0.49899(18) 0.86352(13) 0.0384(6) Uani 1 1 d . . . . .
N30 N 0.4089(2) 0.39167(18) 0.59343(14) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.4873(3) 0.2802(3) 0.65319(19) 0.0544(9) Uani 1 1 d . . . . .
H1 H 0.474248 0.232650 0.605630 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5335(3) 0.2615(3) 0.7196(2) 0.0595(10) Uani 1 1 d . . . . .
H2 H 0.549977 0.199079 0.716649 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5565(3) 0.3294(2) 0.78941(19) 0.0504(8) Uani 1 1 d . . . . .
H3 H 0.585044 0.312694 0.833859 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7035(2) 0.4582(2) 0.95908(17) 0.0394(7) Uani 1 1 d . . . . .
H4 H 0.716343 0.410003 0.922616 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7596(2) 0.4815(2) 1.03566(17) 0.0400(7) Uani 1 1 d . . . . .
C6 C 0.7390(3) 0.5524(2) 1.08917(18) 0.0448(7) Uani 1 1 d . . . . .
H6 H 0.775126 0.565886 1.141504 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6669(3) 0.6024(2) 1.06632(18) 0.0440(7) Uani 1 1 d . . . . .
H7 H 0.654457 0.650858 1.102815 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4908(3) 0.6979(2) 0.96591(18) 0.0422(7) Uani 1 1 d . . . . .
H8 H 0.507741 0.736319 1.017089 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4179(3) 0.7145(2) 0.90776(18) 0.0425(7) Uani 1 1 d . . . . .
H9 H 0.380553 0.760623 0.920521 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3969(2) 0.6666(2) 0.83182(17) 0.0374(6) Uani 1 1 d . . . . .
C11 C 0.4561(2) 0.6761(2) 0.64806(17) 0.0366(6) Uani 1 1 d . . . . .
C12 C 0.4239(3) 0.6807(2) 0.57462(19) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.430145 0.747210 0.567718 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3832(3) 0.5932(2) 0.51109(18) 0.0446(7) Uani 1 1 d . . . . .
H13 H 0.358883 0.599159 0.461959 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3012(3) 0.3455(3) 0.39352(18) 0.0445(7) Uani 1 1 d . . . . .
H14 H 0.293339 0.388039 0.361698 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2684(3) 0.2375(3) 0.36243(18) 0.0465(7) Uani 1 1 d . . . . .
H15 H 0.238935 0.206519 0.309116 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2782(3) 0.1736(2) 0.40822(18) 0.0440(7) Uani 1 1 d . . . . .
C17 C 0.3256(3) 0.2187(2) 0.48619(18) 0.0459(7) Uani 1 1 d . . . . .
H17 H 0.333222 0.175875 0.517849 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4603(3) 0.3706(2) 0.65773(17) 0.0413(7) Uani 1 1 d . . . . .
C19 C 0.4865(2) 0.4458(2) 0.72862(16) 0.0374(6) Uani 1 1 d . . . . .
C20 C 0.5371(3) 0.4240(2) 0.79396(17) 0.0399(7) Uani 1 1 d . . . . .
C21 C 0.6283(2) 0.5062(2) 0.93665(16) 0.0373(6) Uani 1 1 d . . . . .
C22 C 0.6127(2) 0.5818(2) 0.99005(17) 0.0388(7) Uani 1 1 d . . . . .
C23 C 0.5386(2) 0.6237(2) 0.94739(17) 0.0377(6) Uani 1 1 d . . . . .
C24 C 0.5146(2) 0.5746(2) 0.87095(16) 0.0357(6) Uani 1 1 d . . . . .
C25 C 0.4508(2) 0.5963(2) 0.81054(16) 0.0351(6) Uani 1 1 d . . . . .
C26 C 0.4455(2) 0.5781(2) 0.66079(16) 0.0348(6) Uani 1 1 d . . . . .
C27 C 0.4130(2) 0.4930(2) 0.59490(16) 0.0363(6) Uani 1 1 d . . . . .
C28 C 0.3789(2) 0.4961(2) 0.52095(17) 0.0388(6) Uani 1 1 d . . . . .
C29 C 0.3448(2) 0.3904(2) 0.47037(17) 0.0403(7) Uani 1 1 d . . . . .
C30 C 0.3615(3) 0.3272(2) 0.51712(16) 0.0397(7) Uani 1 1 d . . . . .
C31 C 0.8430(2) 0.4317(2) 1.05970(17) 0.0380(6) Uani 1 1 d . . . . .
C32 C 0.9045(3) 0.4099(2) 1.01575(18) 0.0432(7) Uani 1 1 d . . . . .
H32 H 0.891935 0.424363 0.969068 0.052 Uiso 1 1 calc R U . . .
C33 C 0.9852(3) 0.3668(2) 1.03888(18) 0.0448(7) Uani 1 1 d . . . . .
H33 H 1.026887 0.353025 1.007720 0.054 Uiso 1 1 calc R U . . .
C34 C 1.0055(3) 0.3440(2) 1.10586(18) 0.0439(7) Uani 1 1 d . . . . .
C35 C 0.9422(3) 0.3652(3) 1.14905(19) 0.0476(8) Uani 1 1 d . . . . .
H35 H 0.953977 0.349745 1.195370 0.057 Uiso 1 1 calc R U . . .
C36 C 0.8628(3) 0.4080(3) 1.12695(19) 0.0447(7) Uani 1 1 d . . . . .
H36 H 0.821009 0.421350 1.158145 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0969(3) 0.3010(3) 1.1341(2) 0.0551(9) Uani 1 1 d . . . . .
C38 C 1.1896(4) 0.3875(4) 1.2021(3) 0.0847(15) Uani 1 1 d . . . . .
H38A H 1.245640 0.359512 1.223730 0.127 Uiso 1 1 calc R U . . .
H38B H 1.158902 0.411883 1.240252 0.127 Uiso 1 1 calc R U . . .
H38C H 1.223526 0.446382 1.185947 0.127 Uiso 1 1 calc R U . . .
C39 C 1.1477(4) 0.2710(4) 1.0746(3) 0.0781(13) Uani 1 1 d . . . . .
H39A H 1.181225 0.333332 1.061514 0.117 Uiso 1 1 calc R U . . .
H39B H 1.089995 0.217375 1.029317 0.117 Uiso 1 1 calc R U . . .
H39C H 1.204618 0.243036 1.094673 0.117 Uiso 1 1 calc R U . . .
C40 C 1.0523(5) 0.2060(4) 1.1572(3) 0.0959(17) Uani 1 1 d . . . . .
H40A H 1.001948 0.146912 1.112187 0.144 Uiso 1 1 calc R U . . .
H40B H 1.012276 0.222062 1.191083 0.144 Uiso 1 1 calc R U . . .
H40C H 1.113726 0.187166 1.183269 0.144 Uiso 1 1 calc R U . . .
C41 C 0.3086(2) 0.6797(2) 0.77346(17) 0.0384(6) Uani 1 1 d . . . . .
C42 C 0.2886(3) 0.7742(2) 0.78228(19) 0.0445(7) Uani 1 1 d . . . . .
H42 H 0.332871 0.832372 0.826401 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2054(3) 0.7837(3) 0.7276(2) 0.0524(8) Uani 1 1 d . . . . .
H43 H 0.193866 0.848810 0.735064 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1374(3) 0.7008(3) 0.6616(2) 0.0540(9) Uani 1 1 d . . . . .
C45 C 0.1563(3) 0.6072(3) 0.65441(19) 0.0511(8) Uani 1 1 d . . . . .
H45 H 0.111134 0.548698 0.610673 0.061 Uiso 1 1 calc R U . . .
C46 C 0.2386(3) 0.5961(2) 0.70866(18) 0.0438(7) Uani 1 1 d . . . . .
H46 H 0.247867 0.530037 0.701803 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0494(4) 0.7129(4) 0.5988(2) 0.0785(13) Uani 1 1 d . . . . .
C48 C 0.0938(7) 0.7230(9) 0.5370(4) 0.165(4) Uani 1 1 d . . . . .
H48A H 0.132196 0.673401 0.529599 0.247 Uiso 1 1 calc R U . . .
H48B H 0.145631 0.794881 0.550388 0.247 Uiso 1 1 calc R U . . .
H48C H 0.032686 0.707454 0.490236 0.247 Uiso 1 1 calc R U . . .
C49 C 0.0120(5) 0.8018(5) 0.6267(3) 0.0954(17) Uani 1 1 d . . . . .
H49A H 0.075131 0.868274 0.647377 0.143 Uiso 1 1 calc R U . . .
H49B H -0.018336 0.789506 0.666081 0.143 Uiso 1 1 calc R U . . .
H49C H -0.045079 0.805357 0.584585 0.143 Uiso 1 1 calc R U . . .
C50 C -0.0576(5) 0.6116(5) 0.5657(4) 0.130(3) Uani 1 1 d . . . . .
H50A H -0.114088 0.621109 0.526538 0.195 Uiso 1 1 calc R U . . .
H50B H -0.085607 0.599502 0.606088 0.195 Uiso 1 1 calc R U . . .
H50C H -0.040005 0.551018 0.543632 0.195 Uiso 1 1 calc R U . . .
C51 C 0.5084(2) 0.7747(2) 0.71224(17) 0.0373(6) Uani 1 1 d . . . . .
C52 C 0.5974(3) 0.7865(2) 0.77438(18) 0.0401(7) Uani 1 1 d . . . . .
H52 H 0.624633 0.730548 0.774714 0.048 Uiso 1 1 calc R U . . .
C53 C 0.6469(3) 0.8770(2) 0.83530(18) 0.0420(7) Uani 1 1 d . . . . .
H53 H 0.705908 0.881184 0.877208 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6122(3) 0.9632(2) 0.83688(18) 0.0405(7) Uani 1 1 d . . . . .
C55 C 0.5268(3) 0.9527(2) 0.77429(19) 0.0457(7) Uani 1 1 d . . . . .
H55 H 0.502339 1.010180 0.772948 0.055 Uiso 1 1 calc R U . . .
C56 C 0.4750(3) 0.8610(2) 0.71292(19) 0.0432(7) Uani 1 1 d . . . . .
H56 H 0.416206 0.857194 0.670982 0.052 Uiso 1 1 calc R U . . .
C57 C 0.6664(3) 1.0596(2) 0.9078(2) 0.0530(9) Uani 1 1 d . . . . .
C58 C 0.7916(4) 1.0927(3) 0.9357(3) 0.0788(13) Uani 1 1 d . . . . .
H58A H 0.818648 1.104391 0.894847 0.118 Uiso 1 1 calc R U . . .
H58B H 0.812857 1.037234 0.951966 0.118 Uiso 1 1 calc R U . . .
H58C H 0.823906 1.157846 0.978377 0.118 Uiso 1 1 calc R U . . .
C59 C 0.6249(6) 1.0308(4) 0.9692(3) 0.0931(17) Uani 1 1 d . . . . .
H59A H 0.665763 1.087958 1.017038 0.140 Uiso 1 1 calc R U . . .
H59B H 0.636194 0.966130 0.974939 0.140 Uiso 1 1 calc R U . . .
H59C H 0.545884 1.019830 0.955154 0.140 Uiso 1 1 calc R U . . .
C60 C 0.6372(4) 1.1535(3) 0.8938(2) 0.0678(11) Uani 1 1 d . . . . .
H60A H 0.677971 1.214984 0.938998 0.102 Uiso 1 1 calc R U . . .
H60B H 0.557564 1.137249 0.882311 0.102 Uiso 1 1 calc R U . . .
H60C H 0.657110 1.168463 0.851086 0.102 Uiso 1 1 calc R U . . .
C61 C 0.2382(3) 0.0567(3) 0.37474(18) 0.0478(8) Uani 1 1 d . . . . .
C62 C 0.2508(3) 0.0102(3) 0.3087(2) 0.0545(9) Uani 1 1 d . . . . .
H62 H 0.285032 0.052761 0.283274 0.065 Uiso 1 1 calc R U . . .
C63 C 0.2135(3) -0.0996(3) 0.2789(2) 0.0570(9) Uani 1 1 d . . . . .
H63 H 0.222978 -0.129869 0.233283 0.068 Uiso 1 1 calc R U . . .
C64 C 0.1639(3) -0.1644(3) 0.3132(2) 0.0580(9) Uani 1 1 d . . . . .
C65 C 0.1502(4) -0.1171(3) 0.3792(2) 0.0688(11) Uani 1 1 d . . . . .
H65 H 0.114460 -0.159682 0.404055 0.083 Uiso 1 1 calc R U . . .
C66 C 0.1882(4) -0.0081(3) 0.4096(2) 0.0661(11) Uani 1 1 d . . . . .
H66 H 0.179270 0.022284 0.455516 0.079 Uiso 1 1 calc R U . . .
C67 C 0.1227(4) -0.2860(3) 0.2821(2) 0.0682(11) Uani 1 1 d . . . . .
C68 C 0.1937(5) -0.3262(4) 0.3352(3) 0.0926(16) Uani 1 1 d . . . . .
H68A H 0.271125 -0.295232 0.339816 0.139 Uiso 1 1 calc R U . . .
H68B H 0.169020 -0.402964 0.315044 0.139 Uiso 1 1 calc R U . . .
H68C H 0.186660 -0.306443 0.384965 0.139 Uiso 1 1 calc R U . . .
C69 C 0.1249(5) -0.3257(3) 0.2033(3) 0.0941(17) Uani 1 1 d . . . . .
H69A H 0.074328 -0.304783 0.168114 0.141 Uiso 1 1 calc R U . . .
H69B H 0.101795 -0.402478 0.187465 0.141 Uiso 1 1 calc R U . . .
H69C H 0.200128 -0.295315 0.203312 0.141 Uiso 1 1 calc R U . . .
C70 C 0.0061(5) -0.3328(4) 0.2804(3) 0.1040(19) Uani 1 1 d . . . . .
H70A H 0.005159 -0.316264 0.332031 0.156 Uiso 1 1 calc R U . . .
H70B H -0.021215 -0.409236 0.257206 0.156 Uiso 1 1 calc R U . . .
H70C H -0.041501 -0.303232 0.250822 0.156 Uiso 1 1 calc R U . . .
B25 B 0.4590(3) 0.5468(2) 0.73343(19) 0.0354(7) 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
N20 C20 1.397(4) . ?
N20 C21 1.411(4) . ?
N20 C24 1.403(3) . ?
N30 C18 1.388(4) . ?
N30 C27 1.393(4) . ?
N30 C30 1.415(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(5) . ?
C1 C18 1.398(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C20 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C21 1.388(4) . ?
C5 C6 1.409(5) . ?
C5 C31 1.499(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C7 H7 0.9500 . ?
C7 C22 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C8 C23 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C25 1.426(4) . ?
C10 C41 1.487(4) . ?
C11 C12 1.393(4) . ?
C11 C26 1.416(4) . ?
C11 C51 1.479(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C28 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C14 C29 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 C17 1.390(4) . ?
C16 C61 1.496(4) . ?
C17 H17 0.9500 . ?
C17 C30 1.389(4) . ?
C18 C19 1.421(4) . ?
C19 C20 1.407(4) . ?
C19 B25 1.543(4) . ?
C21 C22 1.410(4) . ?
C22 C23 1.452(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.400(4) . ?
C25 B25 1.549(4) . ?
C26 C27 1.409(4) . ?
C26 B25 1.541(5) . ?
C27 C28 1.397(4) . ?
C28 C29 1.450(4) . ?
C29 C30 1.413(4) . ?
C31 C32 1.378(5) . ?
C31 C36 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C34 C35 1.384(5) . ?
C34 C37 1.537(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.531(6) . ?
C37 C39 1.528(6) . ?
C37 C40 1.508(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 C42 1.401(4) . ?
C41 C46 1.395(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(5) . ?
C44 C45 1.382(5) . ?
C44 C47 1.530(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.488(8) . ?
C47 C49 1.510(6) . ?
C47 C50 1.568(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.394(4) . ?
C51 C56 1.395(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.402(4) . ?
C54 C55 1.377(5) . ?
C54 C57 1.531(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.519(6) . ?
C57 C59 1.524(6) . ?
C57 C60 1.525(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.377(5) . ?
C61 C66 1.375(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.402(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(5) . ?
C64 C65 1.388(5) . ?
C64 C67 1.551(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.518(7) . ?
C67 C69 1.517(6) . ?
C67 C70 1.508(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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 N20 C21 130.3(2) . . ?
C20 N20 C24 121.3(2) . . ?
C24 N20 C21 107.7(2) . . ?
C18 N30 C27 121.5(2) . . ?
C18 N30 C30 130.0(2) . . ?
C27 N30 C30 107.7(2) . . ?
C2 C1 H1 120.8 . . ?
C2 C1 C18 118.5(3) . . ?
C18 C1 H1 120.8 . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C20 118.7(3) . . ?
C20 C3 H3 120.6 . . ?
C5 C4 H4 120.5 . . ?
C21 C4 H4 120.5 . . ?
C21 C4 C5 119.0(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C31 119.0(3) . . ?
C6 C5 C31 121.1(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C22 120.0(3) . . ?
C22 C7 H7 120.0 . . ?
C9 C8 H8 120.8 . . ?
C9 C8 C23 118.5(3) . . ?
C23 C8 H8 120.8 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.1(3) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C25 120.0(3) . . ?
C9 C10 C41 119.4(3) . . ?
C25 C10 C41 120.2(3) . . ?
C12 C11 C26 120.1(3) . . ?
C12 C11 C51 119.5(3) . . ?
C26 C11 C51 120.3(3) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.4(3) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C28 118.5(3) . . ?
C28 C13 H13 120.8 . . ?
C15 C14 H14 120.2 . . ?
C29 C14 H14 120.2 . . ?
C29 C14 C15 119.7(3) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C61 120.9(3) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 C61 119.2(3) . . ?
C16 C17 H17 120.5 . . ?
C30 C17 C16 119.1(3) . . ?
C30 C17 H17 120.5 . . ?
N30 C18 C1 121.5(3) . . ?
N30 C18 C19 117.4(2) . . ?
C1 C18 C19 121.1(3) . . ?
C18 C19 B25 121.0(3) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 B25 121.5(3) . . ?
N20 C20 C3 121.3(3) . . ?
N20 C20 C19 117.4(2) . . ?
C3 C20 C19 121.2(3) . . ?
C4 C21 N20 129.9(3) . . ?
C4 C21 C22 120.9(3) . . ?
C22 C21 N20 108.9(2) . . ?
C7 C22 C21 119.4(3) . . ?
C7 C22 C23 134.2(3) . . ?
C21 C22 C23 106.5(3) . . ?
C8 C23 C22 135.0(3) . . ?
C8 C23 C24 117.5(3) . . ?
C24 C23 C22 107.5(2) . . ?
C23 C24 N20 109.2(2) . . ?
C23 C24 C25 126.1(3) . . ?
C25 C24 N20 124.7(3) . . ?
C10 C25 B25 131.4(3) . . ?
C24 C25 C10 114.3(3) . . ?
C24 C25 B25 114.1(2) . . ?
C11 C26 B25 131.7(3) . . ?
C27 C26 C11 114.4(3) . . ?
C27 C26 B25 113.9(2) . . ?
N30 C27 C26 125.1(3) . . ?
N30 C27 C28 109.2(2) . . ?
C28 C27 C26 125.7(3) . . ?
C13 C28 C27 117.5(3) . . ?
C13 C28 C29 134.6(3) . . ?
C27 C28 C29 107.9(3) . . ?
C14 C29 C28 134.3(3) . . ?
C14 C29 C30 119.8(3) . . ?
C30 C29 C28 105.9(3) . . ?
C17 C30 N30 130.3(3) . . ?
C17 C30 C29 120.5(3) . . ?
C29 C30 N30 109.0(3) . . ?
C32 C31 C5 120.4(3) . . ?
C32 C31 C36 117.7(3) . . ?
C36 C31 C5 121.9(3) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 117.1(3) . . ?
C33 C34 C37 122.3(3) . . ?
C35 C34 C37 120.5(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C34 108.3(3) . . ?
C39 C37 C34 112.3(3) . . ?
C39 C37 C38 107.3(4) . . ?
C40 C37 C34 110.5(3) . . ?
C40 C37 C38 109.6(4) . . ?
C40 C37 C39 108.8(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C10 122.0(3) . . ?
C46 C41 C10 121.0(3) . . ?
C46 C41 C42 116.9(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(3) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C47 122.4(3) . . ?
C45 C44 C43 116.5(3) . . ?
C45 C44 C47 121.1(4) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.0(3) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
C44 C47 C50 110.2(4) . . ?
C48 C47 C44 107.7(4) . . ?
C48 C47 C49 113.4(6) . . ?
C48 C47 C50 107.4(6) . . ?
C49 C47 C44 112.8(4) . . ?
C49 C47 C50 105.2(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C11 120.6(2) . . ?
C52 C51 C56 116.8(3) . . ?
C56 C51 C11 122.6(3) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.5(3) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C57 119.2(3) . . ?
C55 C54 C53 116.5(3) . . ?
C55 C54 C57 124.3(3) . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.5(3) . . ?
C56 C55 H55 118.8 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C54 111.5(3) . . ?
C58 C57 C59 108.7(4) . . ?
C58 C57 C60 107.9(3) . . ?
C59 C57 C54 108.0(3) . . ?
C59 C57 C60 108.8(3) . . ?
C60 C57 C54 111.9(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C16 121.5(3) . . ?
C66 C61 C16 120.7(3) . . ?
C66 C61 C62 117.8(3) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.2(3) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 117.1(3) . . ?
C63 C64 C67 123.4(3) . . ?
C65 C64 C67 119.5(4) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 121.5(3) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C64 109.3(3) . . ?
C69 C67 C64 112.9(4) . . ?
C69 C67 C68 109.4(4) . . ?
C70 C67 C64 110.0(4) . . ?
C70 C67 C68 106.6(4) . . ?
C70 C67 C69 108.5(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C19 B25 C25 113.3(3) . . ?
C26 B25 C19 113.7(3) . . ?
C26 B25 C25 133.0(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
N20 C21 C22 C7 179.8(3) . . . . ?
N20 C21 C22 C23 -1.2(3) . . . . ?
N20 C24 C25 C10 172.4(3) . . . . ?
N20 C24 C25 B25 -12.4(4) . . . . ?
N30 C18 C19 C20 179.1(3) . . . . ?
N30 C18 C19 B25 -0.2(5) . . . . ?
N30 C27 C28 C13 -176.6(3) . . . . ?
N30 C27 C28 C29 3.8(3) . . . . ?
C1 C2 C3 C20 -2.9(6) . . . . ?
C1 C18 C19 C20 -2.2(5) . . . . ?
C1 C18 C19 B25 178.6(3) . . . . ?
C2 C1 C18 N30 -176.9(3) . . . . ?
C2 C1 C18 C19 4.4(6) . . . . ?
C2 C3 C20 N20 -176.2(3) . . . . ?
C2 C3 C20 C19 5.2(6) . . . . ?
C4 C5 C6 C7 -2.7(5) . . . . ?
C4 C5 C31 C32 32.8(4) . . . . ?
C4 C5 C31 C36 -148.5(3) . . . . ?
C4 C21 C22 C7 -5.0(5) . . . . ?
C4 C21 C22 C23 173.9(3) . . . . ?
C5 C4 C21 N20 177.3(3) . . . . ?
C5 C4 C21 C22 3.3(4) . . . . ?
C5 C6 C7 C22 1.0(5) . . . . ?
C5 C31 C32 C33 177.8(3) . . . . ?
C5 C31 C36 C35 -178.0(3) . . . . ?
C6 C5 C31 C32 -146.2(3) . . . . ?
C6 C5 C31 C36 32.5(4) . . . . ?
C6 C7 C22 C21 2.8(5) . . . . ?
C6 C7 C22 C23 -175.8(3) . . . . ?
C7 C22 C23 C8 -2.2(6) . . . . ?
C7 C22 C23 C24 177.3(3) . . . . ?
C8 C9 C10 C25 0.4(5) . . . . ?
C8 C9 C10 C41 173.4(3) . . . . ?
C8 C23 C24 N20 -176.8(3) . . . . ?
C8 C23 C24 C25 3.2(5) . . . . ?
C9 C8 C23 C22 -177.1(3) . . . . ?
C9 C8 C23 C24 3.5(4) . . . . ?
C9 C10 C25 C24 5.6(4) . . . . ?
C9 C10 C25 B25 -168.6(3) . . . . ?
C9 C10 C41 C42 36.8(4) . . . . ?
C9 C10 C41 C46 -140.3(3) . . . . ?
C10 C25 B25 C19 -158.4(3) . . . . ?
C10 C25 B25 C26 21.7(5) . . . . ?
C10 C41 C42 C43 -179.3(3) . . . . ?
C10 C41 C46 C45 179.7(3) . . . . ?
C11 C12 C13 C28 -3.0(5) . . . . ?
C11 C26 C27 N30 172.5(3) . . . . ?
C11 C26 C27 C28 -8.2(4) . . . . ?
C11 C26 B25 C19 -156.6(3) . . . . ?
C11 C26 B25 C25 23.4(5) . . . . ?
C11 C51 C52 C53 -179.3(3) . . . . ?
C11 C51 C56 C55 -179.6(3) . . . . ?
C12 C11 C26 C27 6.7(4) . . . . ?
C12 C11 C26 B25 -170.8(3) . . . . ?
C12 C11 C51 C52 -139.6(3) . . . . ?
C12 C11 C51 C56 38.0(4) . . . . ?
C12 C13 C28 C27 1.8(5) . . . . ?
C12 C13 C28 C29 -178.7(3) . . . . ?
C13 C28 C29 C14 -2.1(6) . . . . ?
C13 C28 C29 C30 179.8(3) . . . . ?
C14 C15 C16 C17 -2.7(5) . . . . ?
C14 C15 C16 C61 177.2(3) . . . . ?
C14 C29 C30 N30 178.9(3) . . . . ?
C14 C29 C30 C17 -5.4(5) . . . . ?
C15 C14 C29 C28 -174.5(3) . . . . ?
C15 C14 C29 C30 3.3(5) . . . . ?
C15 C16 C17 C30 0.6(5) . . . . ?
C15 C16 C61 C62 38.3(5) . . . . ?
C15 C16 C61 C66 -142.2(4) . . . . ?
C16 C17 C30 N30 178.0(3) . . . . ?
C16 C17 C30 C29 3.4(5) . . . . ?
C16 C61 C62 C63 179.4(3) . . . . ?
C16 C61 C66 C65 179.9(4) . . . . ?
C17 C16 C61 C62 -141.8(4) . . . . ?
C17 C16 C61 C66 37.7(5) . . . . ?
C18 N30 C27 C26 -14.8(5) . . . . ?
C18 N30 C27 C28 165.8(3) . . . . ?
C18 N30 C30 C17 19.7(6) . . . . ?
C18 N30 C30 C29 -165.2(3) . . . . ?
C18 C1 C2 C3 -1.8(6) . . . . ?
C18 C19 C20 N20 178.7(3) . . . . ?
C18 C19 C20 C3 -2.7(5) . . . . ?
C18 C19 B25 C25 157.8(3) . . . . ?
C18 C19 B25 C26 -22.3(4) . . . . ?
C20 N20 C21 C4 18.4(5) . . . . ?
C20 N20 C21 C22 -167.0(3) . . . . ?
C20 N20 C24 C23 167.1(3) . . . . ?
C20 N20 C24 C25 -12.9(5) . . . . ?
C20 C19 B25 C25 -21.4(4) . . . . ?
C20 C19 B25 C26 158.5(3) . . . . ?
C21 N20 C20 C3 11.0(5) . . . . ?
C21 N20 C20 C19 -170.4(3) . . . . ?
C21 N20 C24 C23 -4.4(3) . . . . ?
C21 N20 C24 C25 175.6(3) . . . . ?
C21 C4 C5 C6 0.6(4) . . . . ?
C21 C4 C5 C31 -178.4(3) . . . . ?
C21 C22 C23 C8 179.1(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 N20 3.6(3) . . . . ?
C22 C23 C24 C25 -176.4(3) . . . . ?
C23 C8 C9 C10 -5.3(5) . . . . ?
C23 C24 C25 C10 -7.6(4) . . . . ?
C23 C24 C25 B25 167.6(3) . . . . ?
C24 N20 C20 C3 -158.4(3) . . . . ?
C24 N20 C20 C19 20.2(4) . . . . ?
C24 N20 C21 C4 -171.2(3) . . . . ?
C24 N20 C21 C22 3.4(3) . . . . ?
C24 C25 B25 C19 27.4(4) . . . . ?
C24 C25 B25 C26 -152.5(3) . . . . ?
C25 C10 C41 C42 -150.3(3) . . . . ?
C25 C10 C41 C46 32.6(4) . . . . ?
C26 C11 C12 C13 -1.5(5) . . . . ?
C26 C11 C51 C52 36.2(4) . . . . ?
C26 C11 C51 C56 -146.3(3) . . . . ?
C26 C27 C28 C13 4.1(5) . . . . ?
C26 C27 C28 C29 -175.6(3) . . . . ?
C27 N30 C18 C1 -159.2(3) . . . . ?
C27 N30 C18 C19 19.5(4) . . . . ?
C27 N30 C30 C17 -170.1(3) . . . . ?
C27 N30 C30 C29 5.0(3) . . . . ?
C27 C26 B25 C19 26.0(4) . . . . ?
C27 C26 B25 C25 -154.1(3) . . . . ?
C27 C28 C29 C14 177.4(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 N30 -2.7(3) . . . . ?
C28 C29 C30 C17 173.0(3) . . . . ?
C29 C14 C15 C16 0.7(5) . . . . ?
C30 N30 C18 C1 9.8(5) . . . . ?
C30 N30 C18 C19 -171.4(3) . . . . ?
C30 N30 C27 C26 173.9(3) . . . . ?
C30 N30 C27 C28 -5.4(3) . . . . ?
C31 C5 C6 C7 176.2(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C32 C33 C34 C37 -177.4(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C33 C34 C37 C38 109.2(4) . . . . ?
C33 C34 C37 C39 -9.1(5) . . . . ?
C33 C34 C37 C40 -130.8(4) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C35 C34 C37 C38 -68.4(4) . . . . ?
C35 C34 C37 C39 173.4(3) . . . . ?
C35 C34 C37 C40 51.6(5) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C37 C34 C35 C36 177.2(3) . . . . ?
C41 C10 C25 C24 -167.3(3) . . . . ?
C41 C10 C25 B25 18.5(5) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C41 C46 C45 2.5(5) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C42 C43 C44 C47 -176.4(4) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C43 C44 C47 C48 102.5(6) . . . . ?
C43 C44 C47 C49 -23.4(7) . . . . ?
C43 C44 C47 C50 -140.6(5) . . . . ?
C44 C45 C46 C41 -1.1(6) . . . . ?
C45 C44 C47 C48 -75.2(7) . . . . ?
C45 C44 C47 C49 159.0(5) . . . . ?
C45 C44 C47 C50 41.8(6) . . . . ?
C46 C41 C42 C43 -2.0(5) . . . . ?
C47 C44 C45 C46 176.9(4) . . . . ?
C51 C11 C12 C13 174.2(3) . . . . ?
C51 C11 C26 C27 -169.0(3) . . . . ?
C51 C11 C26 B25 13.5(5) . . . . ?
C51 C52 C53 C54 -1.9(5) . . . . ?
C52 C51 C56 C55 -2.0(5) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C52 C53 C54 C57 176.9(3) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
C53 C54 C57 C58 46.8(4) . . . . ?
C53 C54 C57 C59 -72.6(4) . . . . ?
C53 C54 C57 C60 167.8(3) . . . . ?
C54 C55 C56 C51 -0.2(5) . . . . ?
C55 C54 C57 C58 -136.1(4) . . . . ?
C55 C54 C57 C59 104.5(4) . . . . ?
C55 C54 C57 C60 -15.1(5) . . . . ?
C56 C51 C52 C53 3.0(5) . . . . ?
C57 C54 C55 C56 -175.8(3) . . . . ?
C61 C16 C17 C30 -179.3(3) . . . . ?
C61 C62 C63 C64 -0.1(6) . . . . ?
C62 C61 C66 C65 -0.6(6) . . . . ?
C62 C63 C64 C65 0.8(6) . . . . ?
C62 C63 C64 C67 -179.4(4) . . . . ?
C63 C64 C65 C66 -1.5(7) . . . . ?
C63 C64 C67 C68 112.0(5) . . . . ?
C63 C64 C67 C69 -10.0(6) . . . . ?
C63 C64 C67 C70 -131.3(5) . . . . ?
C64 C65 C66 C61 1.4(7) . . . . ?
C65 C64 C67 C68 -68.2(5) . . . . ?
C65 C64 C67 C69 169.8(5) . . . . ?
C65 C64 C67 C70 48.5(6) . . . . ?
C66 C61 C62 C63 0.0(6) . . . . ?
C67 C64 C65 C66 178.7(4) . . . . ?
B25 C19 C20 N20 -2.1(4) . . . . ?
B25 C19 C20 C3 176.6(3) . . . . ?
B25 C26 C27 N30 -9.5(4) . . . . ?
B25 C26 C27 C28 169.7(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/methanol'
_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_DPA-tBuPh-BN
_database_code_depnum_ccdc_archive 'CCDC 2356678'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H78 B N3, C4 H8 O, C H4 O'
_chemical_formula_sum            'C89 H90 B N3 O2'
_chemical_formula_weight         1244.44
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        P212121
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.53694(4)
_cell_length_b                   20.05694(9)
_cell_length_c                   33.47918(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7075.45(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60498
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.2500
_cell_measurement_theta_min      2.2490
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.495
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      173
_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 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00  55.00   0.50    5.00    --  -35.00  60.00 -45.00  360
  2  ω   -108.00 -48.00   0.50    5.00    --  -35.00  30.00  90.00  120
  3  ω   -173.50 -10.00   0.50    5.00    -- -100.00  60.00 -90.00  327
  4  ω   -187.00 -40.00   0.50    5.00    -- -100.00  30.00  45.00  294
  5  ω   -165.00 -10.00   0.50    5.00    -- -100.00  60.00-180.00  310
  6  ω   -190.00-127.50   0.50    5.00    -- -100.00  60.00 135.00  125
  7  ω   -165.00 -19.00   0.50    5.00    -- -100.00  60.00   0.00  292
  8  ω   -152.50 -44.50   0.50    5.00    -- -100.00  30.00 135.00  216
  9  ω   -174.00-114.00   0.50    5.00    -- -100.00  60.00  90.00  120
 10  ω    -70.00 -10.00   0.50    5.00    -- -100.00  30.00   0.00  120
 11  ω   -190.00 -10.00   0.50    5.00    -- -100.00  30.00 -90.00  360
 12  ω   -174.00 -10.00   0.50    5.00    -- -100.00  60.00  45.00  328
 13  ω   -190.00-120.00   0.50    5.00    -- -100.00  60.00-135.00  140
;
_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      0.1258945000
_diffrn_orient_matrix_UB_12      -0.0191700000
_diffrn_orient_matrix_UB_13      0.0203533000
_diffrn_orient_matrix_UB_21      0.0545803000
_diffrn_orient_matrix_UB_22      0.0692526000
_diffrn_orient_matrix_UB_23      -0.0100098000
_diffrn_orient_matrix_UB_31      -0.0504174000
_diffrn_orient_matrix_UB_32      0.0270903000
_diffrn_orient_matrix_UB_33      0.0400549000
_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         0.801
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                14037
_reflns_number_total             14502
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.284
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 6110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         14502
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.043
_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)+(0.0694P)²+1.1875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 O95A-C95A = O95-C95
 1.45 with sigma of 0.01
 O95A-H95D = O95-H95D
 0.98 with sigma of 0.02
 C63A-C61 = C62A-C61 = C64A-C61
 1.53 with sigma of 0.02
 C63A-C64A = C64A-C62A = C63A-C62A
 2.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C62A \\sim C63A \\sim C64A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Sof(O95A)=Sof(H95D)=Sof(C95A)=Sof(H95E)=Sof(H95F)=Sof(H95G)=1-FVAR(2)
 Sof(O95)=Sof(H95)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C32(H32), C33(H33), C35(H35), C36(H36), C39(H39),
  C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49), C50(H50),
 C56(H56), C57(H57), C59(H59), C60(H60), C66(H66), C67(H67), C69(H69), C70(H70),
  C76(H76), C77(H77), C79(H79), C80(H80)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C95(H95A,H95B,H95C),
 C95A(H95E,H95F,H95G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O91 O 0.5002(3) 0.56271(15) 0.68998(10) 0.0927(8) Uani 1 1 d . . . . .
O95 O 0.607(2) 0.4327(11) 0.6784(11) 0.133(8) Uani 0.51(4) 1 d D . P A 1
H95 H 0.540(18) 0.472(9) 0.687(5) 0.200 Uiso 0.51(4) 1 d . U P A 1
O95A O 0.6175(12) 0.4485(8) 0.6636(4) 0.083(3) Uani 0.49(4) 1 d D . P A 2
H95D H 0.566(10) 0.489(4) 0.666(4) 0.124 Uiso 0.49(4) 1 d D U P A 2
N2 N 0.49239(19) 0.45032(8) 0.50421(5) 0.0327(4) Uani 1 1 d . . . . .
N20 N 0.60715(15) 0.51265(7) 0.36824(4) 0.0249(3) Uani 1 1 d . . . . .
N30 N 0.44691(15) 0.29390(7) 0.39638(4) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.46182(18) 0.37428(9) 0.44966(5) 0.0258(4) Uani 1 1 d . . . . .
H1 H 0.421129 0.343971 0.467307 0.031 Uiso 1 1 calc R U . . .
C2 C 0.50412(18) 0.43638(9) 0.46367(5) 0.0259(3) Uani 1 1 d . . . . .
C3 C 0.55945(18) 0.48164(9) 0.43682(5) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.593579 0.522595 0.446197 0.031 Uiso 1 1 calc R U . . .
C4 C 0.60228(19) 0.62596(9) 0.40292(6) 0.0293(4) Uani 1 1 d . . . . .
H4 H 0.550740 0.612266 0.424713 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6447(2) 0.69180(9) 0.40001(6) 0.0326(4) Uani 1 1 d . . . . .
C6 C 0.7211(2) 0.71107(10) 0.36773(7) 0.0366(4) Uani 1 1 d . . . . .
H6 H 0.754113 0.755129 0.366908 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7494(2) 0.66756(10) 0.33719(6) 0.0349(4) Uani 1 1 d . . . . .
H7 H 0.798278 0.681988 0.314961 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7618(2) 0.53740(10) 0.27402(6) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.801025 0.573214 0.260161 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7538(2) 0.47430(10) 0.25701(6) 0.0315(4) Uani 1 1 d . . . . .
H9 H 0.791826 0.467121 0.231640 0.038 Uiso 1 1 calc R U . . .
C10 C 0.69211(18) 0.42085(9) 0.27569(5) 0.0265(4) Uani 1 1 d . . . . .
C11 C 0.39903(18) 0.30326(10) 0.28694(5) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.3374(2) 0.24101(10) 0.28347(6) 0.0336(4) Uani 1 1 d . . . . .
H12 H 0.305032 0.228214 0.258113 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3219(2) 0.19776(10) 0.31536(6) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.283983 0.155214 0.311722 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3257(2) 0.12700(9) 0.40724(6) 0.0320(4) Uani 1 1 d . . . . .
H14 H 0.285196 0.095447 0.390352 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3501(2) 0.11195(10) 0.44698(6) 0.0320(4) Uani 1 1 d . . . . .
H15 H 0.324452 0.069934 0.457306 0.038 Uiso 1 1 calc R U . . .
C16 C 0.41158(19) 0.15741(9) 0.47219(6) 0.0283(4) Uani 1 1 d . . . . .
C17 C 0.44500(19) 0.22048(9) 0.45802(5) 0.0282(4) Uani 1 1 d . . . . .
H17 H 0.485516 0.251971 0.474954 0.034 Uiso 1 1 calc R U . . .
C18 C 0.47980(17) 0.35746(8) 0.40991(5) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.52759(17) 0.40272(9) 0.38114(5) 0.0239(3) Uani 1 1 d . . . . .
C20 C 0.56384(17) 0.46594(8) 0.39631(5) 0.0236(3) Uani 1 1 d . . . . .
C21 C 0.63701(18) 0.58077(9) 0.37323(5) 0.0266(4) Uani 1 1 d . . . . .
C22 C 0.70542(19) 0.60205(9) 0.33927(6) 0.0287(4) Uani 1 1 d . . . . .
C23 C 0.71062(18) 0.54654(9) 0.31184(6) 0.0275(4) Uani 1 1 d . . . . .
C24 C 0.64820(17) 0.49292(9) 0.33022(5) 0.0257(4) Uani 1 1 d . . . . .
C25 C 0.62870(17) 0.43004(9) 0.31287(5) 0.0245(3) Uani 1 1 d . . . . .
C26 C 0.44991(18) 0.32427(9) 0.32432(5) 0.0248(3) Uani 1 1 d . . . . .
C27 C 0.42057(18) 0.28146(9) 0.35615(5) 0.0257(4) Uani 1 1 d . . . . .
C28 C 0.36328(19) 0.21827(9) 0.35289(6) 0.0278(4) Uani 1 1 d . . . . .
C29 C 0.36184(19) 0.18928(9) 0.39253(6) 0.0275(4) Uani 1 1 d . . . . .
C30 C 0.41742(18) 0.23602(9) 0.41844(5) 0.0264(4) Uani 1 1 d . . . . .
C31 C 0.4376(2) 0.40143(9) 0.53062(5) 0.0297(4) Uani 1 1 d . . . . .
C32 C 0.3129(2) 0.40859(11) 0.54251(6) 0.0365(4) Uani 1 1 d . . . . .
H32 H 0.264305 0.445360 0.533239 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2584(2) 0.36200(11) 0.56807(7) 0.0399(5) Uani 1 1 d . . . . .
H33 H 0.172398 0.367184 0.575990 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3275(2) 0.30820(11) 0.58214(6) 0.0372(5) Uani 1 1 d . . . . .
C35 C 0.4523(2) 0.30117(11) 0.56962(6) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.500689 0.264237 0.578743 0.046 Uiso 1 1 calc R U . . .
C36 C 0.5078(2) 0.34737(10) 0.54389(6) 0.0342(4) Uani 1 1 d . . . . .
H36 H 0.593320 0.341831 0.535512 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2682(3) 0.25843(15) 0.61029(9) 0.0576(7) Uani 1 1 d . . . . .
H37A H 0.245186 0.218051 0.595484 0.086 Uiso 1 1 calc R U . . .
H37B H 0.191842 0.277860 0.622302 0.086 Uiso 1 1 calc R U . . .
H37C H 0.328951 0.247057 0.631371 0.086 Uiso 1 1 calc R U . . .
C38 C 0.52212(19) 0.51337(9) 0.52173(5) 0.0294(4) Uani 1 1 d . . . . .
C39 C 0.4780(2) 0.57280(10) 0.50599(6) 0.0343(4) Uani 1 1 d . . . . .
H39 H 0.425120 0.572489 0.483007 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5111(2) 0.63303(10) 0.52380(6) 0.0403(5) Uani 1 1 d . . . . .
H40 H 0.481316 0.673528 0.512459 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5864(2) 0.63530(11) 0.55771(7) 0.0417(5) Uani 1 1 d . . . . .
C42 C 0.6257(3) 0.57509(12) 0.57411(7) 0.0444(5) Uani 1 1 d . . . . .
H42 H 0.674762 0.575226 0.597911 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5945(2) 0.51486(11) 0.55639(6) 0.0382(5) Uani 1 1 d . . . . .
H43 H 0.622760 0.474301 0.568023 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6212(4) 0.70115(13) 0.57671(9) 0.0613(8) Uani 1 1 d . . . . .
H44A H 0.633323 0.734807 0.555831 0.092 Uiso 1 1 calc R U . . .
H44B H 0.700058 0.696029 0.591943 0.092 Uiso 1 1 calc R U . . .
H44C H 0.552943 0.715325 0.594673 0.092 Uiso 1 1 calc R U . . .
C45 C 0.6069(2) 0.74198(9) 0.43066(6) 0.0335(4) Uani 1 1 d . . . . .
C46 C 0.6969(2) 0.78284(12) 0.44863(8) 0.0465(6) Uani 1 1 d . . . . .
H46 H 0.784082 0.777390 0.442146 0.056 Uiso 1 1 calc R U . . .
C47 C 0.6612(2) 0.83154(12) 0.47593(9) 0.0486(6) Uani 1 1 d . . . . .
H47 H 0.724856 0.858733 0.487683 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5351(2) 0.84169(10) 0.48658(6) 0.0365(4) Uani 1 1 d . . . . .
C49 C 0.4462(2) 0.80010(11) 0.46900(7) 0.0414(5) Uani 1 1 d . . . . .
H49 H 0.359180 0.805140 0.475764 0.050 Uiso 1 1 calc R U . . .
C50 C 0.4811(2) 0.75119(11) 0.44172(7) 0.0404(5) Uani 1 1 d . . . . .
H50 H 0.417521 0.723447 0.430393 0.049 Uiso 1 1 calc R U . . .
C51 C 0.4984(2) 0.89771(10) 0.51581(7) 0.0419(5) Uani 1 1 d . . . . .
C52 C 0.5674(4) 0.96149(14) 0.50494(13) 0.0791(11) Uani 1 1 d . . . . .
H52A H 0.659196 0.954438 0.507197 0.119 Uiso 1 1 calc R U . . .
H52B H 0.541441 0.997218 0.523152 0.119 Uiso 1 1 calc R U . . .
H52C H 0.546347 0.974037 0.477439 0.119 Uiso 1 1 calc R U . . .
C53 C 0.3575(4) 0.9127(2) 0.51542(17) 0.1041(17) Uani 1 1 d . . . . .
H53A H 0.332257 0.927241 0.488630 0.156 Uiso 1 1 calc R U . . .
H53B H 0.339016 0.948130 0.534715 0.156 Uiso 1 1 calc R U . . .
H53C H 0.310160 0.872423 0.522660 0.156 Uiso 1 1 calc R U . . .
C54 C 0.5303(8) 0.8775(2) 0.55784(10) 0.124(2) Uani 1 1 d . . . . .
H54A H 0.479450 0.838643 0.565394 0.187 Uiso 1 1 calc R U . . .
H54B H 0.511773 0.914556 0.576031 0.187 Uiso 1 1 calc R U . . .
H54C H 0.620694 0.866276 0.559503 0.187 Uiso 1 1 calc R U . . .
C55 C 0.70337(18) 0.35401(10) 0.25702(6) 0.0287(4) Uani 1 1 d . . . . .
C56 C 0.7188(2) 0.29674(10) 0.28012(6) 0.0335(4) Uani 1 1 d . . . . .
H56 H 0.720659 0.300480 0.308399 0.040 Uiso 1 1 calc R U . . .
C57 C 0.7315(2) 0.23457(11) 0.26268(7) 0.0413(5) Uani 1 1 d . . . . .
H57 H 0.740795 0.196542 0.279335 0.050 Uiso 1 1 calc R U . . .
C58 C 0.7310(2) 0.22613(11) 0.22125(7) 0.0410(5) Uani 1 1 d . . . . .
C59 C 0.7180(2) 0.28332(11) 0.19836(6) 0.0380(5) Uani 1 1 d . . . . .
H59 H 0.718091 0.279548 0.170075 0.046 Uiso 1 1 calc R U . . .
C60 C 0.7048(2) 0.34609(10) 0.21558(6) 0.0323(4) Uani 1 1 d . . . . .
H60 H 0.696676 0.384151 0.198884 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7407(3) 0.15666(13) 0.20223(8) 0.0572(7) Uani 1 1 d D U . . .
C62 C 0.6116(6) 0.1213(2) 0.2105(2) 0.098(2) Uani 0.760(9) 1 d . U P B 1
H62A H 0.612793 0.076598 0.198738 0.147 Uiso 0.760(9) 1 calc R U P B 1
H62B H 0.542536 0.147337 0.198673 0.147 Uiso 0.760(9) 1 calc R U P B 1
H62C H 0.598391 0.117754 0.239438 0.147 Uiso 0.760(9) 1 calc R U P B 1
C63 C 0.8400(9) 0.1156(4) 0.2216(3) 0.122(3) Uani 0.760(9) 1 d . U P B 1
H63A H 0.824809 0.114069 0.250447 0.183 Uiso 0.760(9) 1 calc R U P B 1
H63B H 0.923514 0.135224 0.216400 0.183 Uiso 0.760(9) 1 calc R U P B 1
H63C H 0.837277 0.070237 0.210698 0.183 Uiso 0.760(9) 1 calc R U P B 1
C64 C 0.7476(11) 0.1598(3) 0.15733(16) 0.130(4) Uani 0.760(9) 1 d . U P B 1
H64A H 0.830610 0.177303 0.149262 0.195 Uiso 0.760(9) 1 calc R U P B 1
H64B H 0.680553 0.189156 0.147254 0.195 Uiso 0.760(9) 1 calc R U P B 1
H64C H 0.736312 0.114957 0.146254 0.195 Uiso 0.760(9) 1 calc R U P B 1
C62A C 0.7871(18) 0.1040(10) 0.2324(5) 0.073(5) Uiso 0.240(9) 1 d D U P B 2
H62D H 0.814602 0.063975 0.218016 0.110 Uiso 0.240(9) 1 calc R U P B 2
H62E H 0.717732 0.092473 0.250634 0.110 Uiso 0.240(9) 1 calc R U P B 2
H62F H 0.858471 0.122071 0.247731 0.110 Uiso 0.240(9) 1 calc R U P B 2
C63A C 0.8585(13) 0.1579(7) 0.1722(4) 0.064(4) Uiso 0.240(9) 1 d D U P B 2
H63D H 0.937149 0.164111 0.187365 0.096 Uiso 0.240(9) 1 calc R U P B 2
H63E H 0.848175 0.194796 0.153265 0.096 Uiso 0.240(9) 1 calc R U P B 2
H63F H 0.862324 0.115678 0.157559 0.096 Uiso 0.240(9) 1 calc R U P B 2
C64A C 0.6266(16) 0.1381(11) 0.1810(7) 0.101(7) Uiso 0.240(9) 1 d D U P B 2
H64D H 0.644790 0.100433 0.163291 0.152 Uiso 0.240(9) 1 calc R U P B 2
H64E H 0.596846 0.176081 0.165119 0.152 Uiso 0.240(9) 1 calc R U P B 2
H64F H 0.560786 0.125331 0.200215 0.152 Uiso 0.240(9) 1 calc R U P B 2
C65 C 0.40265(18) 0.34692(10) 0.25129(6) 0.0283(4) Uani 1 1 d . . . . .
C66 C 0.4114(2) 0.32058(10) 0.21260(6) 0.0331(4) Uani 1 1 d . . . . .
H66 H 0.414358 0.273617 0.209048 0.040 Uiso 1 1 calc R U . . .
C67 C 0.4157(2) 0.36183(11) 0.17953(6) 0.0372(4) Uani 1 1 d . . . . .
H67 H 0.420168 0.342395 0.153689 0.045 Uiso 1 1 calc R U . . .
C68 C 0.4136(2) 0.43094(11) 0.18298(6) 0.0366(4) Uani 1 1 d . . . . .
C69 C 0.4019(2) 0.45710(11) 0.22122(6) 0.0366(4) Uani 1 1 d . . . . .
H69 H 0.398633 0.504089 0.224636 0.044 Uiso 1 1 calc R U . . .
C70 C 0.39475(19) 0.41605(10) 0.25463(6) 0.0315(4) Uani 1 1 d . . . . .
H70 H 0.384266 0.435554 0.280278 0.038 Uiso 1 1 calc R U . . .
C71 C 0.4248(3) 0.47480(13) 0.14561(7) 0.0495(6) Uani 1 1 d . . . . .
C72 C 0.5496(4) 0.45833(18) 0.12401(10) 0.0712(9) Uani 1 1 d . . . . .
H72A H 0.621190 0.466156 0.142113 0.107 Uiso 1 1 calc R U . . .
H72B H 0.558281 0.486883 0.100415 0.107 Uiso 1 1 calc R U . . .
H72C H 0.549012 0.411464 0.115744 0.107 Uiso 1 1 calc R U . . .
C73 C 0.3115(4) 0.46021(19) 0.11808(9) 0.0753(10) Uani 1 1 d . . . . .
H73A H 0.312011 0.412971 0.110600 0.113 Uiso 1 1 calc R U . . .
H73B H 0.317964 0.487707 0.093963 0.113 Uiso 1 1 calc R U . . .
H73C H 0.232325 0.470648 0.132094 0.113 Uiso 1 1 calc R U . . .
C74 C 0.4247(4) 0.54887(15) 0.15596(9) 0.0643(8) Uani 1 1 d . . . . .
H74A H 0.345514 0.560234 0.169700 0.096 Uiso 1 1 calc R U . . .
H74B H 0.431791 0.575159 0.131391 0.096 Uiso 1 1 calc R U . . .
H74C H 0.496900 0.558786 0.173448 0.096 Uiso 1 1 calc R U . . .
C75 C 0.44823(19) 0.13834(9) 0.51350(5) 0.0273(4) Uani 1 1 d . . . . .
C76 C 0.57132(19) 0.15150(10) 0.52725(6) 0.0323(4) Uani 1 1 d . . . . .
H76 H 0.629931 0.173825 0.510336 0.039 Uiso 1 1 calc R U . . .
C77 C 0.60838(19) 0.13231(10) 0.56519(6) 0.0327(4) Uani 1 1 d . . . . .
H77 H 0.692480 0.141621 0.573768 0.039 Uiso 1 1 calc R U . . .
C78 C 0.52578(19) 0.09971(10) 0.59119(6) 0.0298(4) Uani 1 1 d . . . . .
C79 C 0.40255(19) 0.08769(10) 0.57757(6) 0.0308(4) Uani 1 1 d . . . . .
H79 H 0.343392 0.066273 0.594719 0.037 Uiso 1 1 calc R U . . .
C80 C 0.36478(19) 0.10652(10) 0.53931(6) 0.0307(4) Uani 1 1 d . . . . .
H80 H 0.280573 0.097434 0.530754 0.037 Uiso 1 1 calc R U . . .
C81 C 0.5721(2) 0.07981(12) 0.63295(6) 0.0393(5) Uani 1 1 d . . . . .
C82 C 0.5994(3) 0.14321(17) 0.65694(8) 0.0645(8) Uani 1 1 d . . . . .
H82A H 0.520572 0.168493 0.660427 0.097 Uiso 1 1 calc R U . . .
H82B H 0.661405 0.170608 0.642576 0.097 Uiso 1 1 calc R U . . .
H82C H 0.633611 0.131104 0.683175 0.097 Uiso 1 1 calc R U . . .
C83 C 0.4761(3) 0.03697(16) 0.65511(7) 0.0526(7) Uani 1 1 d . . . . .
H83A H 0.458121 -0.003249 0.639482 0.079 Uiso 1 1 calc R U . . .
H83B H 0.397508 0.062306 0.658941 0.079 Uiso 1 1 calc R U . . .
H83C H 0.510779 0.024261 0.681179 0.079 Uiso 1 1 calc R U . . .
C84 C 0.6958(2) 0.03979(16) 0.62927(9) 0.0562(7) Uani 1 1 d . . . . .
H84A H 0.726311 0.027780 0.655968 0.084 Uiso 1 1 calc R U . . .
H84B H 0.760048 0.066901 0.615683 0.084 Uiso 1 1 calc R U . . .
H84C H 0.680058 -0.000852 0.613793 0.084 Uiso 1 1 calc R U . . .
C91 C 0.4972(4) 0.6213(2) 0.66611(10) 0.0835(12) Uani 1 1 d . . . . .
H91A H 0.447615 0.613346 0.641445 0.100 Uiso 1 1 calc R U . . .
H91B H 0.584373 0.634629 0.658491 0.100 Uiso 1 1 calc R U . . .
C92 C 0.4373(4) 0.6737(2) 0.69022(17) 0.0995(15) Uani 1 1 d . . . . .
H92A H 0.481221 0.716837 0.686357 0.119 Uiso 1 1 calc R U . . .
H92B H 0.346939 0.679012 0.682814 0.119 Uiso 1 1 calc R U . . .
C93 C 0.4489(4) 0.6519(3) 0.73038(14) 0.1025(16) Uani 1 1 d . . . . .
H93A H 0.378968 0.669656 0.747015 0.123 Uiso 1 1 calc R U . . .
H93B H 0.530945 0.666100 0.741991 0.123 Uiso 1 1 calc R U . . .
C94 C 0.4418(4) 0.5796(3) 0.72751(15) 0.118(2) Uani 1 1 d . . . . .
H94A H 0.487871 0.558476 0.749956 0.142 Uiso 1 1 calc R U . . .
H94B H 0.352354 0.564561 0.728088 0.142 Uiso 1 1 calc R U . . .
C95 C 0.508(2) 0.3954(13) 0.6602(8) 0.181(13) Uani 0.51(4) 1 d D . P A 1
H95A H 0.521587 0.393962 0.631294 0.271 Uiso 0.51(4) 1 calc R U P A 1
H95B H 0.426294 0.416714 0.665930 0.271 Uiso 0.51(4) 1 calc R U P A 1
H95C H 0.507962 0.349963 0.670939 0.271 Uiso 0.51(4) 1 calc R U P A 1
C95A C 0.5208(11) 0.4008(6) 0.6572(3) 0.061(4) Uani 0.49(4) 1 d D . P A 2
H95E H 0.468877 0.414363 0.634280 0.092 Uiso 0.49(4) 1 calc R U P A 2
H95F H 0.467179 0.397766 0.681032 0.092 Uiso 0.49(4) 1 calc R U P A 2
H95G H 0.559237 0.357258 0.651766 0.092 Uiso 0.49(4) 1 calc R U P A 2
B25 B 0.53618(19) 0.38415(10) 0.33663(6) 0.0238(4) 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
O91 C91 1.422(5) . ?
O91 C94 1.440(6) . ?
O95 H95 1.09(17) . ?
O95 C95 1.421(13) . ?
O95A H95D 0.99(3) . ?
O95A C95A 1.414(11) . ?
N2 C2 1.391(2) . ?
N2 C31 1.441(2) . ?
N2 C38 1.429(2) . ?
N20 C20 1.403(2) . ?
N20 C21 1.412(2) . ?
N20 C24 1.401(2) . ?
N30 C18 1.397(2) . ?
N30 C27 1.398(2) . ?
N30 C30 1.411(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(2) . ?
C1 C18 1.386(2) . ?
C2 C3 1.404(3) . ?
C3 H3 0.9500 . ?
C3 C20 1.393(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C21 1.394(3) . ?
C5 C6 1.402(3) . ?
C5 C45 1.492(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9500 . ?
C7 C22 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C8 C23 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(3) . ?
C10 C25 1.425(2) . ?
C10 C55 1.484(3) . ?
C11 C12 1.412(3) . ?
C11 C26 1.425(2) . ?
C11 C65 1.481(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C28 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C29 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C17 1.396(2) . ?
C16 C75 1.486(3) . ?
C17 H17 0.9500 . ?
C17 C30 1.392(3) . ?
C18 C19 1.416(2) . ?
C19 C20 1.419(2) . ?
C19 B25 1.538(2) . ?
C21 C22 1.413(3) . ?
C22 C23 1.444(3) . ?
C23 C24 1.403(3) . ?
C24 C25 1.404(3) . ?
C25 B25 1.559(3) . ?
C26 C27 1.403(2) . ?
C26 B25 1.562(3) . ?
C27 C28 1.408(3) . ?
C28 C29 1.449(3) . ?
C29 C30 1.405(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 C35 1.387(3) . ?
C34 C37 1.508(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.384(3) . ?
C38 C43 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 C42 1.390(3) . ?
C41 C44 1.511(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.391(3) . ?
C45 C50 1.388(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(4) . ?
C48 C49 1.385(3) . ?
C48 C51 1.539(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.516(4) . ?
C51 C53 1.514(5) . ?
C51 C54 1.502(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.394(3) . ?
C55 C60 1.397(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(3) . ?
C58 C59 1.386(3) . ?
C58 C61 1.535(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.559(7) . ?
C61 C63 1.481(7) . ?
C61 C64 1.507(6) . ?
C61 C62A 1.541(15) . ?
C61 C63A 1.597(12) . ?
C61 C64A 1.445(16) . ?
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 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65 C66 1.402(3) . ?
C65 C70 1.393(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(3) . ?
C68 C69 1.389(3) . ?
C68 C71 1.534(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.391(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.537(4) . ?
C71 C73 1.536(4) . ?
C71 C74 1.525(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.401(3) . ?
C75 C80 1.388(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.384(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(3) . ?
C78 C79 1.397(3) . ?
C78 C81 1.534(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.393(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.531(4) . ?
C81 C83 1.521(3) . ?
C81 C84 1.536(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.467(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.419(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.454(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C95A H95G 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
C91 O91 C94 106.7(3) . . ?
C95 O95 H95 91(9) . . ?
C95A O95A H95D 100(7) . . ?
C2 N2 C31 119.83(15) . . ?
C2 N2 C38 123.98(16) . . ?
C38 N2 C31 115.99(14) . . ?
C20 N20 C21 129.72(15) . . ?
C24 N20 C20 121.35(15) . . ?
C24 N20 C21 108.18(15) . . ?
C18 N30 C27 121.67(15) . . ?
C18 N30 C30 129.48(14) . . ?
C27 N30 C30 108.30(14) . . ?
C2 C1 H1 120.2 . . ?
C18 C1 H1 120.2 . . ?
C18 C1 C2 119.58(16) . . ?
N2 C2 C1 118.44(16) . . ?
N2 C2 C3 122.10(16) . . ?
C1 C2 C3 119.44(16) . . ?
C2 C3 H3 120.3 . . ?
C20 C3 C2 119.40(16) . . ?
C20 C3 H3 120.3 . . ?
C5 C4 H4 120.6 . . ?
C21 C4 H4 120.6 . . ?
C21 C4 C5 118.72(18) . . ?
C4 C5 C6 119.87(18) . . ?
C4 C5 C45 120.26(18) . . ?
C6 C5 C45 119.86(17) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.47(18) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C22 119.21(19) . . ?
C22 C7 H7 120.4 . . ?
C9 C8 H8 121.0 . . ?
C23 C8 H8 121.0 . . ?
C23 C8 C9 118.07(17) . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.78(17) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C25 120.58(17) . . ?
C9 C10 C55 117.78(16) . . ?
C25 C10 C55 121.49(16) . . ?
C12 C11 C26 120.44(17) . . ?
C12 C11 C65 117.93(16) . . ?
C26 C11 C65 121.55(17) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 122.98(18) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C28 118.27(18) . . ?
C28 C13 H13 120.9 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C29 118.85(18) . . ?
C29 C14 H14 120.6 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.42(18) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C75 120.89(17) . . ?
C17 C16 C15 120.10(17) . . ?
C17 C16 C75 118.94(17) . . ?
C16 C17 H17 120.9 . . ?
C30 C17 C16 118.27(17) . . ?
C30 C17 H17 120.9 . . ?
N30 C18 C19 116.90(15) . . ?
C1 C18 N30 120.00(16) . . ?
C1 C18 C19 123.08(16) . . ?
C18 C19 C20 115.16(15) . . ?
C18 C19 B25 121.64(15) . . ?
C20 C19 B25 123.19(16) . . ?
N20 C20 C19 116.39(15) . . ?
C3 C20 N20 120.80(16) . . ?
C3 C20 C19 122.81(16) . . ?
N20 C21 C22 108.10(16) . . ?
C4 C21 N20 130.93(17) . . ?
C4 C21 C22 120.77(17) . . ?
C7 C22 C21 119.63(18) . . ?
C7 C22 C23 132.98(18) . . ?
C21 C22 C23 107.36(16) . . ?
C8 C23 C22 134.15(17) . . ?
C8 C23 C24 118.74(17) . . ?
C24 C23 C22 107.11(16) . . ?
N20 C24 C23 109.08(16) . . ?
N20 C24 C25 125.76(16) . . ?
C23 C24 C25 125.16(17) . . ?
C10 C25 B25 131.51(16) . . ?
C24 C25 C10 114.15(16) . . ?
C24 C25 B25 114.25(16) . . ?
C11 C26 B25 132.70(16) . . ?
C27 C26 C11 113.77(16) . . ?
C27 C26 B25 113.48(16) . . ?
N30 C27 C26 125.37(16) . . ?
N30 C27 C28 108.70(16) . . ?
C26 C27 C28 125.91(17) . . ?
C13 C28 C27 118.06(17) . . ?
C13 C28 C29 134.81(18) . . ?
C27 C28 C29 107.14(16) . . ?
C14 C29 C28 133.26(18) . . ?
C14 C29 C30 119.53(17) . . ?
C30 C29 C28 107.06(16) . . ?
C17 C30 N30 129.56(17) . . ?
C17 C30 C29 121.69(17) . . ?
C29 C30 N30 108.51(15) . . ?
C32 C31 N2 119.16(19) . . ?
C32 C31 C36 119.81(19) . . ?
C36 C31 N2 121.03(19) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 118.34(19) . . ?
C33 C34 C37 120.7(2) . . ?
C35 C34 C37 120.9(2) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 119.6(2) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N2 122.16(18) . . ?
C39 C38 C43 118.96(18) . . ?
C43 C38 N2 118.85(17) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.02(19) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 117.7(2) . . ?
C40 C41 C44 120.8(2) . . ?
C42 C41 C44 121.4(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(2) . . ?
C42 C43 H43 119.8 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C5 120.8(2) . . ?
C50 C45 C5 121.91(19) . . ?
C50 C45 C46 117.2(2) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.0(2) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C51 120.7(2) . . ?
C49 C48 C47 116.7(2) . . ?
C49 C48 C51 122.7(2) . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.7(2) . . ?
C50 C49 H49 119.2 . . ?
C45 C50 C49 121.4(2) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C48 110.0(2) . . ?
C53 C51 C48 112.7(2) . . ?
C53 C51 C52 107.5(3) . . ?
C54 C51 C48 110.0(2) . . ?
C54 C51 C52 110.1(4) . . ?
C54 C51 C53 106.3(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C10 121.34(17) . . ?
C56 C55 C60 117.13(18) . . ?
C60 C55 C10 121.47(17) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.32(19) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.9(2) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C61 121.4(2) . . ?
C59 C58 C57 116.7(2) . . ?
C59 C58 C61 121.9(2) . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 121.97(19) . . ?
C60 C59 H59 119.0 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.03(19) . . ?
C59 C60 H60 119.5 . . ?
C58 C61 C62 106.3(3) . . ?
C58 C61 C62A 111.8(8) . . ?
C58 C61 C63A 107.3(6) . . ?
C63 C61 C58 111.7(3) . . ?
C63 C61 C62 106.6(5) . . ?
C63 C61 C64 115.2(5) . . ?
C64 C61 C58 112.3(3) . . ?
C64 C61 C62 103.9(5) . . ?
C62A C61 C63A 100.2(8) . . ?
C64A C61 C58 112.5(9) . . ?
C64A C61 C62A 114.2(11) . . ?
C64A C61 C63A 109.9(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C66 C65 C11 121.56(17) . . ?
C70 C65 C11 121.48(17) . . ?
C70 C65 C66 116.95(18) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.10(19) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.0 . . ?
C66 C67 C68 121.94(19) . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C71 120.2(2) . . ?
C69 C68 C67 117.01(18) . . ?
C69 C68 C71 122.8(2) . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.5(2) . . ?
C70 C69 H69 119.3 . . ?
C65 C70 H70 119.3 . . ?
C69 C70 C65 121.41(19) . . ?
C69 C70 H70 119.3 . . ?
C68 C71 C72 109.0(2) . . ?
C68 C71 C73 108.7(2) . . ?
C73 C71 C72 110.0(3) . . ?
C74 C71 C68 111.9(2) . . ?
C74 C71 C72 108.4(3) . . ?
C74 C71 C73 108.8(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C16 119.85(17) . . ?
C80 C75 C16 122.21(18) . . ?
C80 C75 C76 117.93(17) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.69(18) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.84(19) . . ?
C78 C77 H77 119.1 . . ?
C77 C78 C79 117.23(17) . . ?
C77 C78 C81 119.50(18) . . ?
C79 C78 C81 123.26(17) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 C78 121.24(18) . . ?
C80 C79 H79 119.4 . . ?
C75 C80 C79 121.06(18) . . ?
C75 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C78 C81 C84 109.45(19) . . ?
C82 C81 C78 108.8(2) . . ?
C82 C81 C84 108.5(2) . . ?
C83 C81 C78 112.32(18) . . ?
C83 C81 C82 109.8(2) . . ?
C83 C81 C84 108.0(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O91 C91 H91A 110.3 . . ?
O91 C91 H91B 110.3 . . ?
O91 C91 C92 107.0(3) . . ?
H91A C91 H91B 108.6 . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
C91 C92 H92A 110.7 . . ?
C91 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
C93 C92 C91 105.3(4) . . ?
C93 C92 H92A 110.7 . . ?
C93 C92 H92B 110.7 . . ?
C92 C93 H93A 111.0 . . ?
C92 C93 H93B 111.0 . . ?
C92 C93 C94 103.9(4) . . ?
H93A C93 H93B 109.0 . . ?
C94 C93 H93A 111.0 . . ?
C94 C93 H93B 111.0 . . ?
O91 C94 C93 105.7(3) . . ?
O91 C94 H94A 110.6 . . ?
O91 C94 H94B 110.6 . . ?
C93 C94 H94A 110.6 . . ?
C93 C94 H94B 110.6 . . ?
H94A C94 H94B 108.7 . . ?
O95 C95 H95A 109.5 . . ?
O95 C95 H95B 109.5 . . ?
O95 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O95A C95A H95E 109.5 . . ?
O95A C95A H95F 109.5 . . ?
O95A C95A H95G 109.5 . . ?
H95E C95A H95F 109.5 . . ?
H95E C95A H95G 109.5 . . ?
H95F C95A H95G 109.5 . . ?
C19 B25 C25 112.84(16) . . ?
C19 B25 C26 114.05(16) . . ?
C25 B25 C26 133.10(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O95 H95 O91 1.09(17) 1.87(17) 2.867(15) 149(14) . yes
O95A H95D O91 0.99(3) 1.81(6) 2.748(16) 157(11) . yes

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
O91 C91 C92 C93 20.1(5) . . . . ?
N2 C2 C3 C20 -177.42(18) . . . . ?
N2 C31 C32 C33 -179.86(19) . . . . ?
N2 C31 C36 C35 179.61(18) . . . . ?
N2 C38 C39 C40 -179.1(2) . . . . ?
N2 C38 C43 C42 179.7(2) . . . . ?
N20 C21 C22 C7 -178.37(18) . . . . ?
N20 C21 C22 C23 3.5(2) . . . . ?
N20 C24 C25 C10 -173.54(17) . . . . ?
N20 C24 C25 B25 9.4(3) . . . . ?
N30 C18 C19 C20 -177.98(15) . . . . ?
N30 C18 C19 B25 3.2(3) . . . . ?
N30 C27 C28 C13 176.04(18) . . . . ?
N30 C27 C28 C29 -3.6(2) . . . . ?
C1 C2 C3 C20 4.2(3) . . . . ?
C1 C18 C19 C20 3.8(3) . . . . ?
C1 C18 C19 B25 -174.97(17) . . . . ?
C2 N2 C31 C32 -101.0(2) . . . . ?
C2 N2 C31 C36 78.5(3) . . . . ?
C2 N2 C38 C39 48.4(3) . . . . ?
C2 N2 C38 C43 -133.6(2) . . . . ?
C2 C1 C18 N30 175.10(16) . . . . ?
C2 C1 C18 C19 -6.8(3) . . . . ?
C2 C3 C20 N20 173.77(17) . . . . ?
C2 C3 C20 C19 -7.3(3) . . . . ?
C4 C5 C6 C7 4.1(3) . . . . ?
C4 C5 C45 C46 131.0(2) . . . . ?
C4 C5 C45 C50 -50.6(3) . . . . ?
C4 C21 C22 C7 6.2(3) . . . . ?
C4 C21 C22 C23 -171.88(18) . . . . ?
C5 C4 C21 N20 -179.04(19) . . . . ?
C5 C4 C21 C22 -4.9(3) . . . . ?
C5 C6 C7 C22 -2.7(3) . . . . ?
C5 C45 C46 C47 177.2(2) . . . . ?
C5 C45 C50 C49 -177.1(2) . . . . ?
C6 C5 C45 C46 -50.3(3) . . . . ?
C6 C5 C45 C50 128.1(2) . . . . ?
C6 C7 C22 C21 -2.4(3) . . . . ?
C6 C7 C22 C23 175.2(2) . . . . ?
C7 C22 C23 C8 1.0(4) . . . . ?
C7 C22 C23 C24 -179.1(2) . . . . ?
C8 C9 C10 C25 2.9(3) . . . . ?
C8 C9 C10 C55 -172.66(19) . . . . ?
C8 C23 C24 N20 178.61(17) . . . . ?
C8 C23 C24 C25 -2.3(3) . . . . ?
C9 C8 C23 C22 176.8(2) . . . . ?
C9 C8 C23 C24 -3.1(3) . . . . ?
C9 C10 C25 C24 -7.6(3) . . . . ?
C9 C10 C25 B25 168.85(19) . . . . ?
C9 C10 C55 C56 140.3(2) . . . . ?
C9 C10 C55 C60 -36.7(3) . . . . ?
C10 C25 B25 C19 159.84(18) . . . . ?
C10 C25 B25 C26 -21.1(3) . . . . ?
C10 C55 C56 C57 -178.9(2) . . . . ?
C10 C55 C60 C59 178.68(19) . . . . ?
C11 C12 C13 C28 3.4(3) . . . . ?
C11 C26 C27 N30 -172.82(18) . . . . ?
C11 C26 C27 C28 9.1(3) . . . . ?
C11 C26 B25 C19 158.28(19) . . . . ?
C11 C26 B25 C25 -20.8(3) . . . . ?
C11 C65 C66 C67 -179.5(2) . . . . ?
C11 C65 C70 C69 178.10(19) . . . . ?
C12 C11 C26 C27 -6.3(3) . . . . ?
C12 C11 C26 B25 171.0(2) . . . . ?
C12 C11 C65 C66 -34.0(3) . . . . ?
C12 C11 C65 C70 144.6(2) . . . . ?
C12 C13 C28 C27 -1.1(3) . . . . ?
C12 C13 C28 C29 178.5(2) . . . . ?
C13 C28 C29 C14 5.5(4) . . . . ?
C13 C28 C29 C30 -179.2(2) . . . . ?
C14 C15 C16 C17 2.8(3) . . . . ?
C14 C15 C16 C75 -174.03(19) . . . . ?
C14 C29 C30 N30 179.02(18) . . . . ?
C14 C29 C30 C17 4.1(3) . . . . ?
C15 C14 C29 C28 172.5(2) . . . . ?
C15 C14 C29 C30 -2.3(3) . . . . ?
C15 C16 C17 C30 -1.0(3) . . . . ?
C15 C16 C75 C76 131.5(2) . . . . ?
C15 C16 C75 C80 -47.5(3) . . . . ?
C16 C17 C30 N30 -176.12(19) . . . . ?
C16 C17 C30 C29 -2.4(3) . . . . ?
C16 C75 C76 C77 -178.04(18) . . . . ?
C16 C75 C80 C79 178.38(18) . . . . ?
C17 C16 C75 C76 -45.4(3) . . . . ?
C17 C16 C75 C80 135.7(2) . . . . ?
C18 N30 C27 C26 14.9(3) . . . . ?
C18 N30 C27 C28 -166.77(17) . . . . ?
C18 N30 C30 C17 -19.4(3) . . . . ?
C18 N30 C30 C29 166.23(18) . . . . ?
C18 C1 C2 N2 -175.89(18) . . . . ?
C18 C1 C2 C3 2.6(3) . . . . ?
C18 C19 C20 N20 -177.72(16) . . . . ?
C18 C19 C20 C3 3.3(3) . . . . ?
C18 C19 B25 C25 -161.55(16) . . . . ?
C18 C19 B25 C26 19.2(2) . . . . ?
C20 N20 C21 C4 -19.6(3) . . . . ?
C20 N20 C21 C22 165.68(18) . . . . ?
C20 N20 C24 C23 -167.52(16) . . . . ?
C20 N20 C24 C25 13.3(3) . . . . ?
C20 C19 B25 C25 19.8(2) . . . . ?
C20 C19 B25 C26 -159.48(16) . . . . ?
C21 N20 C20 C3 -8.3(3) . . . . ?
C21 N20 C20 C19 172.72(17) . . . . ?
C21 N20 C24 C23 3.5(2) . . . . ?
C21 N20 C24 C25 -175.64(17) . . . . ?
C21 C4 C5 C6 -0.2(3) . . . . ?
C21 C4 C5 C45 178.46(19) . . . . ?
C21 C22 C23 C8 178.7(2) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C22 C23 C24 N20 -1.3(2) . . . . ?
C22 C23 C24 C25 177.84(17) . . . . ?
C23 C8 C9 C10 2.7(3) . . . . ?
C23 C24 C25 C10 7.5(3) . . . . ?
C23 C24 C25 B25 -169.59(17) . . . . ?
C24 N20 C20 C3 160.61(17) . . . . ?
C24 N20 C20 C19 -18.4(2) . . . . ?
C24 N20 C21 C4 170.4(2) . . . . ?
C24 N20 C21 C22 -4.3(2) . . . . ?
C24 C25 B25 C19 -23.8(2) . . . . ?
C24 C25 B25 C26 155.30(19) . . . . ?
C25 C10 C55 C56 -35.2(3) . . . . ?
C25 C10 C55 C60 147.75(19) . . . . ?
C26 C11 C12 C13 0.5(3) . . . . ?
C26 C11 C65 C66 149.28(19) . . . . ?
C26 C11 C65 C70 -32.1(3) . . . . ?
C26 C27 C28 C13 -5.6(3) . . . . ?
C26 C27 C28 C29 174.72(18) . . . . ?
C27 N30 C18 C1 157.14(18) . . . . ?
C27 N30 C18 C19 -21.1(3) . . . . ?
C27 N30 C30 C17 169.1(2) . . . . ?
C27 N30 C30 C29 -5.2(2) . . . . ?
C27 C26 B25 C19 -24.4(2) . . . . ?
C27 C26 B25 C25 156.57(19) . . . . ?
C27 C28 C29 C14 -174.9(2) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C28 C29 C30 N30 2.9(2) . . . . ?
C28 C29 C30 C17 -171.97(18) . . . . ?
C29 C14 C15 C16 -1.0(3) . . . . ?
C30 N30 C18 C1 -13.3(3) . . . . ?
C30 N30 C18 C19 168.44(17) . . . . ?
C30 N30 C27 C26 -172.88(18) . . . . ?
C30 N30 C27 C28 5.5(2) . . . . ?
C31 N2 C2 C1 -0.1(3) . . . . ?
C31 N2 C2 C3 -178.49(18) . . . . ?
C31 N2 C38 C39 -126.5(2) . . . . ?
C31 N2 C38 C43 51.5(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C31 C36 C35 -0.9(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C32 C33 C34 C37 179.2(2) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C34 C35 C36 C31 0.2(3) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C37 C34 C35 C36 -179.4(2) . . . . ?
C38 N2 C2 C1 -174.74(19) . . . . ?
C38 N2 C2 C3 6.9(3) . . . . ?
C38 N2 C31 C32 74.1(2) . . . . ?
C38 N2 C31 C36 -106.4(2) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C38 C43 C42 -2.2(3) . . . . ?
C39 C40 C41 C42 -1.6(4) . . . . ?
C39 C40 C41 C44 -179.9(2) . . . . ?
C40 C41 C42 C43 2.3(4) . . . . ?
C41 C42 C43 C38 -0.4(4) . . . . ?
C43 C38 C39 C40 2.9(3) . . . . ?
C44 C41 C42 C43 -179.4(3) . . . . ?
C45 C5 C6 C7 -174.6(2) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C45 C50 C49 1.3(3) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C46 C47 C48 C51 -177.9(2) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C47 C48 C51 C52 45.0(3) . . . . ?
C47 C48 C51 C53 165.0(3) . . . . ?
C47 C48 C51 C54 -76.5(4) . . . . ?
C48 C49 C50 C45 -0.3(4) . . . . ?
C49 C48 C51 C52 -133.6(3) . . . . ?
C49 C48 C51 C53 -13.7(4) . . . . ?
C49 C48 C51 C54 104.8(4) . . . . ?
C50 C45 C46 C47 -1.2(4) . . . . ?
C51 C48 C49 C50 177.9(2) . . . . ?
C55 C10 C25 C24 167.85(17) . . . . ?
C55 C10 C25 B25 -15.7(3) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
C56 C55 C60 C59 1.5(3) . . . . ?
C56 C57 C58 C59 0.4(4) . . . . ?
C56 C57 C58 C61 -177.9(2) . . . . ?
C57 C58 C59 C60 -0.6(4) . . . . ?
C57 C58 C61 C62 71.1(4) . . . . ?
C57 C58 C61 C63 -44.8(6) . . . . ?
C57 C58 C61 C64 -176.0(5) . . . . ?
C57 C58 C61 C62A -15.9(8) . . . . ?
C57 C58 C61 C63A -124.8(6) . . . . ?
C57 C58 C61 C64A 114.2(10) . . . . ?
C58 C59 C60 C55 -0.4(3) . . . . ?
C59 C58 C61 C62 -107.1(4) . . . . ?
C59 C58 C61 C63 137.0(6) . . . . ?
C59 C58 C61 C64 5.8(6) . . . . ?
C59 C58 C61 C62A 165.9(8) . . . . ?
C59 C58 C61 C63A 57.0(7) . . . . ?
C59 C58 C61 C64A -64.1(11) . . . . ?
C60 C55 C56 C57 -1.7(3) . . . . ?
C61 C58 C59 C60 177.7(2) . . . . ?
C65 C11 C12 C13 -176.3(2) . . . . ?
C65 C11 C26 C27 170.35(17) . . . . ?
C65 C11 C26 B25 -12.3(3) . . . . ?
C65 C66 C67 C68 1.0(3) . . . . ?
C66 C65 C70 C69 -3.3(3) . . . . ?
C66 C67 C68 C69 -2.5(3) . . . . ?
C66 C67 C68 C71 177.2(2) . . . . ?
C67 C68 C69 C70 1.1(3) . . . . ?
C67 C68 C71 C72 -58.3(3) . . . . ?
C67 C68 C71 C73 61.6(3) . . . . ?
C67 C68 C71 C74 -178.2(3) . . . . ?
C68 C69 C70 C65 1.8(3) . . . . ?
C69 C68 C71 C72 121.4(3) . . . . ?
C69 C68 C71 C73 -118.7(3) . . . . ?
C69 C68 C71 C74 1.5(4) . . . . ?
C70 C65 C66 C67 1.9(3) . . . . ?
C71 C68 C69 C70 -178.6(2) . . . . ?
C75 C16 C17 C30 175.85(17) . . . . ?
C75 C76 C77 C78 -0.3(3) . . . . ?
C76 C75 C80 C79 -0.6(3) . . . . ?
C76 C77 C78 C79 -0.7(3) . . . . ?
C76 C77 C78 C81 -179.8(2) . . . . ?
C77 C78 C79 C80 1.1(3) . . . . ?
C77 C78 C81 C82 65.8(3) . . . . ?
C77 C78 C81 C83 -172.5(2) . . . . ?
C77 C78 C81 C84 -52.6(3) . . . . ?
C78 C79 C80 C75 -0.5(3) . . . . ?
C79 C78 C81 C82 -113.2(3) . . . . ?
C79 C78 C81 C83 8.5(3) . . . . ?
C79 C78 C81 C84 128.4(2) . . . . ?
C80 C75 C76 C77 0.9(3) . . . . ?
C81 C78 C79 C80 -179.8(2) . . . . ?
C91 O91 C94 C93 -20.7(4) . . . . ?
C91 C92 C93 C94 -32.4(4) . . . . ?
C92 C93 C94 O91 33.1(4) . . . . ?
C94 O91 C91 C92 0.6(4) . . . . ?
B25 C19 C20 N20 1.0(3) . . . . ?
B25 C19 C20 C3 -177.96(17) . . . . ?
B25 C26 C27 N30 9.3(3) . . . . ?
B25 C26 C27 C28 -168.74(18) . . . . ?


#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/methanol'
_exptl_crystal_preparation       Luminescent
