# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
# 
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data_klb-93
_database_code_depnum_ccdc_archive 'CCDC 2078017'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H49 B Br N3'
_chemical_formula_sum            'C29 H49 B Br N3'
_chemical_formula_weight         530.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNB
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'
Br Br -0.6763 1.2805 '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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.6843(11)
_cell_length_b                   10.1022(8)
_cell_length_c                   17.8126(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3002.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.1470
_cell_measurement_theta_min      4.9410
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8657
_diffrn_reflns_point_group_measured_fraction_full 0.756
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.966
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 168.00   1.00    0.40    --  106.49 122.00 133.00   62
  2  ω    100.00 175.00   1.00    0.40    --  106.49  19.00 -30.00   75
  3  ω    -15.00  10.00   1.00    0.10    --   48.45 -19.00 121.00   25
  4  ω     41.00 106.00   1.00    0.40    --  106.49-125.00  90.00   65
  5  ω    -27.00  27.00   1.00    0.10    --  -48.45  19.00 150.00   54
  6  ω    -27.00  27.00   1.00    0.10    --  -48.45  19.00  30.00   54
  7  ω   -121.00 -96.00   1.00    0.40    --  -86.25 -19.00 121.00   25
  8  ω   -159.00 -90.00   1.00    0.40    --  -86.25-109.00 -46.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341270000
_diffrn_orient_matrix_UB_12      0.0899746000
_diffrn_orient_matrix_UB_13      0.0038208000
_diffrn_orient_matrix_UB_21      -0.0163328000
_diffrn_orient_matrix_UB_22      0.0021820000
_diffrn_orient_matrix_UB_23      -0.0859691000
_diffrn_orient_matrix_UB_31      -0.1477310000
_diffrn_orient_matrix_UB_32      -0.0206383000
_diffrn_orient_matrix_UB_33      0.0086532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    0.507
_reflns_Friedel_fraction_max     0.507
_reflns_number_gt                3776
_reflns_number_total             4047
_reflns_odcompleteness_completeness 57.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.056
_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)+(0.0530P)²+1.3491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18B-C15 = C18A-C15
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18A \\sim C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C18A) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C13(H13A,
 H13B,H13C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,
 H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18B(H18A,H18B,H18C),
 C18A(H18D,H18E,H18F)
;
_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
Br1 Br -0.04986(2) 0.49814(4) 0.22249(6) 0.03009(16) Uani 1 1 d . . . . .
N1 N 0.1169(2) 0.4146(3) 0.2715(2) 0.0200(7) Uani 1 1 d . . . . .
N3 N -0.03929(18) 0.2400(3) 0.3668(2) 0.0194(7) Uani 1 1 d . . . . .
N2 N -0.0086(2) 0.4190(3) 0.4268(2) 0.0218(7) Uani 1 1 d . . . . .
C19 C -0.0012(2) 0.3573(4) 0.3608(2) 0.0184(8) Uani 1 1 d . . . . .
C28 C -0.0720(3) 0.3760(5) 0.5560(3) 0.0356(11) Uani 1 1 d . . . . .
H28A H -0.024413 0.367536 0.585997 0.053 Uiso 1 1 calc R U . . .
H28B H -0.112541 0.317389 0.574905 0.053 Uiso 1 1 calc R U . . .
H28C H -0.090991 0.465585 0.558347 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0532(2) 0.3409(4) 0.4764(3) 0.0244(9) Uani 1 1 d . . . . .
C21 C -0.0726(2) 0.2286(4) 0.4383(2) 0.0231(8) Uani 1 1 d . . . . .
C29 C -0.1205(3) 0.1135(5) 0.4661(3) 0.0353(11) Uani 1 1 d . . . . .
H29A H -0.163323 0.095528 0.431517 0.053 Uiso 1 1 calc R U . . .
H29B H -0.142428 0.133890 0.514519 0.053 Uiso 1 1 calc R U . . .
H29C H -0.086535 0.037078 0.469907 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0233(3) 0.0072(4) 0.3196(4) 0.0354(12) Uani 1 1 d . . . . .
H23A H 0.025590 0.008361 0.348023 0.053 Uiso 1 1 calc R U . . .
H23B H -0.014989 -0.040638 0.273668 0.053 Uiso 1 1 calc R U . . .
H23C H -0.064569 -0.035335 0.348367 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0485(2) 0.1489(4) 0.3016(3) 0.0227(9) Uani 1 1 d . . . . .
H22 H -0.012160 0.180849 0.262444 0.027 Uiso 1 1 calc R U . . .
C24 C -0.1328(3) 0.1581(5) 0.2698(3) 0.0345(10) Uani 1 1 d . . . . .
H24A H -0.170940 0.137348 0.308419 0.052 Uiso 1 1 calc R U . . .
H24B H -0.138460 0.096453 0.229159 0.052 Uiso 1 1 calc R U . . .
H24C H -0.142209 0.246279 0.251809 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0510(3) 0.6521(5) 0.4339(3) 0.0418(13) Uani 1 1 d . . . . .
H27A H -0.079919 0.637567 0.387994 0.063 Uiso 1 1 calc R U . . .
H27B H -0.031628 0.741558 0.435125 0.063 Uiso 1 1 calc R U . . .
H27C H -0.085984 0.637280 0.475819 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0197(3) 0.5567(4) 0.4380(3) 0.0284(10) Uani 1 1 d . . . . .
H25 H 0.054351 0.577382 0.395204 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0712(3) 0.5720(5) 0.5081(3) 0.0370(11) Uani 1 1 d . . . . .
H26A H 0.037675 0.568739 0.551853 0.056 Uiso 1 1 calc R U . . .
H26B H 0.098666 0.655427 0.506411 0.056 Uiso 1 1 calc R U . . .
H26C H 0.109686 0.501457 0.510139 0.056 Uiso 1 1 calc R U . . .
C1 C 0.1707(2) 0.4483(3) 0.2159(3) 0.0174(7) Uani 1 1 d . . . . .
C6 C 0.1943(2) 0.3523(4) 0.1606(2) 0.0189(8) Uani 1 1 d . . . . .
C5 C 0.2437(2) 0.3928(4) 0.1015(3) 0.0214(8) Uani 1 1 d . . . . .
H5 H 0.255789 0.331893 0.064057 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2756(2) 0.5198(4) 0.0960(3) 0.0234(9) Uani 1 1 d . . . . .
C3 C 0.2598(2) 0.6055(4) 0.1546(2) 0.0207(8) Uani 1 1 d . . . . .
H3 H 0.283194 0.689102 0.153438 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2107(2) 0.5737(3) 0.2157(3) 0.0193(8) Uani 1 1 d . . . . .
C11 C 0.2019(2) 0.6757(4) 0.2799(3) 0.0227(9) Uani 1 1 d . . . . .
C14 C 0.2629(3) 0.7912(4) 0.2722(3) 0.0340(11) Uani 1 1 d . . . . .
H14A H 0.316397 0.756050 0.270986 0.051 Uiso 1 1 calc R U . . .
H14B H 0.257557 0.849829 0.314339 0.051 Uiso 1 1 calc R U . . .
H14C H 0.252596 0.838949 0.226670 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2197(3) 0.6104(4) 0.3556(3) 0.0282(9) Uani 1 1 d . . . . .
H13A H 0.184610 0.536205 0.362651 0.042 Uiso 1 1 calc R U . . .
H13B H 0.211410 0.673437 0.395179 0.042 Uiso 1 1 calc R U . . .
H13C H 0.274382 0.580699 0.356445 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1188(3) 0.7389(4) 0.2789(3) 0.0282(9) Uani 1 1 d . . . . .
H12A H 0.113066 0.792039 0.234503 0.042 Uiso 1 1 calc R U . . .
H12B H 0.112263 0.793576 0.322505 0.042 Uiso 1 1 calc R U . . .
H12C H 0.078665 0.670712 0.278918 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1656(2) 0.2060(4) 0.1627(2) 0.0211(8) Uani 1 1 d . . . . .
C8 C 0.2164(3) 0.1176(4) 0.1106(3) 0.0357(11) Uani 1 1 d . . . . .
H8A H 0.201006 0.026774 0.117132 0.054 Uiso 1 1 calc R U . . .
H8B H 0.272107 0.127704 0.122948 0.054 Uiso 1 1 calc R U . . .
H8C H 0.207842 0.143286 0.059354 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1752(3) 0.1453(4) 0.2413(3) 0.0274(10) Uani 1 1 d . . . . .
H10A H 0.144986 0.196256 0.276928 0.041 Uiso 1 1 calc R U . . .
H10B H 0.230767 0.145844 0.255189 0.041 Uiso 1 1 calc R U . . .
H10C H 0.155773 0.055826 0.240866 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0783(3) 0.1965(4) 0.1357(3) 0.0296(10) Uani 1 1 d . . . . .
H9A H 0.046167 0.259967 0.162221 0.044 Uiso 1 1 calc R U . . .
H9B H 0.058222 0.109050 0.145124 0.044 Uiso 1 1 calc R U . . .
H9C H 0.075991 0.214648 0.082819 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3280(3) 0.5587(4) 0.0283(3) 0.0315(10) Uani 1 1 d D . . . .
C16 C 0.3427(5) 0.7064(6) 0.0233(5) 0.074(2) Uani 1 1 d . . . . .
H16A H 0.292428 0.751617 0.017927 0.112 Uiso 1 1 calc R U . . .
H16B H 0.376053 0.725090 -0.019276 0.112 Uiso 1 1 calc R U . . .
H16C H 0.368931 0.736079 0.068258 0.112 Uiso 1 1 calc R U . . .
C17 C 0.4078(5) 0.4889(9) 0.0358(6) 0.094(3) Uani 1 1 d . . . . .
H17A H 0.434834 0.520018 0.079951 0.140 Uiso 1 1 calc R U . . .
H17B H 0.440102 0.507142 -0.007615 0.140 Uiso 1 1 calc R U . . .
H17C H 0.399107 0.395227 0.039741 0.140 Uiso 1 1 calc R U . . .
C18B C 0.329(3) 0.459(4) -0.035(2) 0.071(10) Uani 0.20(3) 1 d D U P A 2
H18A H 0.362205 0.385793 -0.021146 0.106 Uiso 0.20(3) 1 calc R U P A 2
H18B H 0.349825 0.500417 -0.079328 0.106 Uiso 0.20(3) 1 calc R U P A 2
H18C H 0.275356 0.428996 -0.044120 0.106 Uiso 0.20(3) 1 calc R U P A 2
B1 B 0.0409(3) 0.4158(4) 0.2869(3) 0.0187(9) Uani 1 1 d . . . . .
C18A C 0.2847(8) 0.5229(14) -0.0451(5) 0.066(4) Uani 0.80(3) 1 d D U P A 1
H18D H 0.273040 0.429813 -0.045503 0.099 Uiso 0.80(3) 1 calc R U P A 1
H18E H 0.318429 0.544274 -0.087027 0.099 Uiso 0.80(3) 1 calc R U P A 1
H18F H 0.235638 0.572071 -0.048511 0.099 Uiso 0.80(3) 1 calc R U P A 1


_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
Br1 B1 2.074(5) . ?
N1 C1 1.379(5) . ?
N1 B1 1.296(6) . ?
N3 C19 1.349(5) . ?
N3 C21 1.395(5) . ?
N3 C22 1.489(6) . ?
N2 C19 1.337(5) . ?
N2 C20 1.399(6) . ?
N2 C25 1.482(5) . ?
C19 B1 1.605(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C20 1.496(7) . ?
C20 C21 1.360(6) . ?
C21 C29 1.496(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.526(6) . ?
C22 H22 0.9800 . ?
C22 C24 1.518(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.525(7) . ?
C25 H25 0.9800 . ?
C25 C26 1.523(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1 C6 1.437(6) . ?
C1 C2 1.432(5) . ?
C6 C5 1.398(6) . ?
C6 C7 1.554(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.393(6) . ?
C4 C3 1.382(6) . ?
C4 C15 1.541(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.399(6) . ?
C2 C11 1.546(6) . ?
C11 C14 1.554(6) . ?
C11 C13 1.531(6) . ?
C11 C12 1.527(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C7 C8 1.542(6) . ?
C7 C10 1.537(6) . ?
C7 C9 1.536(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 C16 1.514(7) . ?
C15 C17 1.512(9) . ?
C15 C18B 1.51(2) . ?
C15 C18A 1.536(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C1 141.8(4) . . ?
C19 N3 C21 109.4(3) . . ?
C19 N3 C22 122.0(3) . . ?
C21 N3 C22 128.3(3) . . ?
C19 N2 C20 110.0(3) . . ?
C19 N2 C25 121.8(3) . . ?
C20 N2 C25 127.9(4) . . ?
N3 C19 B1 126.5(4) . . ?
N2 C19 N3 107.2(3) . . ?
N2 C19 B1 126.2(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
N2 C20 C28 125.2(4) . . ?
C21 C20 N2 106.4(4) . . ?
C21 C20 C28 128.4(4) . . ?
N3 C21 C29 125.3(4) . . ?
C20 C21 N3 107.0(3) . . ?
C20 C21 C29 127.7(4) . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
N3 C22 C23 112.8(4) . . ?
N3 C22 H22 106.7 . . ?
N3 C22 C24 110.4(3) . . ?
C23 C22 H22 106.7 . . ?
C24 C22 C23 113.0(4) . . ?
C24 C22 H22 106.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
N2 C25 C27 109.9(4) . . ?
N2 C25 H25 106.5 . . ?
N2 C25 C26 112.7(4) . . ?
C27 C25 H25 106.5 . . ?
C26 C25 C27 114.3(4) . . ?
C26 C25 H25 106.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C1 C6 120.3(3) . . ?
N1 C1 C2 121.6(4) . . ?
C2 C1 C6 117.9(4) . . ?
C1 C6 C7 122.7(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 118.5(4) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5 118.4 . . ?
C5 C4 C15 120.5(4) . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C15 122.7(4) . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.7(3) . . ?
C2 C3 H3 118.1 . . ?
C1 C2 C11 122.9(4) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C11 118.5(3) . . ?
C2 C11 C14 111.9(4) . . ?
C13 C11 C2 110.2(3) . . ?
C13 C11 C14 105.9(4) . . ?
C12 C11 C2 110.9(4) . . ?
C12 C11 C14 106.3(3) . . ?
C12 C11 C13 111.5(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C7 C6 111.5(3) . . ?
C10 C7 C6 111.7(3) . . ?
C10 C7 C8 105.0(3) . . ?
C9 C7 C6 110.1(3) . . ?
C9 C7 C8 107.3(4) . . ?
C9 C7 C10 111.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C15 C4 112.9(4) . . ?
C16 C15 C18A 105.0(7) . . ?
C17 C15 C4 108.1(5) . . ?
C17 C15 C16 108.8(6) . . ?
C17 C15 C18A 112.3(8) . . ?
C18B C15 C4 114.8(14) . . ?
C18B C15 C16 127.7(18) . . ?
C18B C15 C17 75(3) . . ?
C18A C15 C4 109.8(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18B H18A 109.5 . . ?
C15 C18B H18B 109.5 . . ?
C15 C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
N1 B1 Br1 126.9(3) . . ?
N1 B1 C19 126.7(4) . . ?
C19 B1 Br1 106.3(3) . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
N1 C1 C6 C5 174.7(4) . . . . ?
N1 C1 C6 C7 -3.9(6) . . . . ?
N1 C1 C2 C3 -175.1(3) . . . . ?
N1 C1 C2 C11 4.8(6) . . . . ?
N3 C19 B1 Br1 81.4(4) . . . . ?
N3 C19 B1 N1 -100.2(5) . . . . ?
N2 C19 B1 Br1 -94.9(4) . . . . ?
N2 C19 B1 N1 83.5(5) . . . . ?
N2 C20 C21 N3 0.2(4) . . . . ?
N2 C20 C21 C29 -179.5(4) . . . . ?
C19 N3 C21 C20 -0.7(4) . . . . ?
C19 N3 C21 C29 179.1(4) . . . . ?
C19 N3 C22 C23 130.2(4) . . . . ?
C19 N3 C22 C24 -102.2(4) . . . . ?
C19 N2 C20 C28 178.4(4) . . . . ?
C19 N2 C20 C21 0.3(4) . . . . ?
C19 N2 C25 C27 100.3(5) . . . . ?
C19 N2 C25 C26 -130.9(4) . . . . ?
C28 C20 C21 N3 -177.7(4) . . . . ?
C28 C20 C21 C29 2.5(8) . . . . ?
C20 N2 C19 N3 -0.8(4) . . . . ?
C20 N2 C19 B1 176.1(3) . . . . ?
C20 N2 C25 C27 -71.6(6) . . . . ?
C20 N2 C25 C26 57.1(6) . . . . ?
C21 N3 C19 N2 0.9(4) . . . . ?
C21 N3 C19 B1 -176.0(3) . . . . ?
C21 N3 C22 C23 -56.5(5) . . . . ?
C21 N3 C22 C24 71.1(5) . . . . ?
C22 N3 C19 N2 175.3(3) . . . . ?
C22 N3 C19 B1 -1.6(5) . . . . ?
C22 N3 C21 C20 -174.7(4) . . . . ?
C22 N3 C21 C29 5.1(6) . . . . ?
C25 N2 C19 N3 -174.0(4) . . . . ?
C25 N2 C19 B1 2.9(6) . . . . ?
C25 N2 C20 C28 -8.9(7) . . . . ?
C25 N2 C20 C21 173.1(4) . . . . ?
C1 N1 B1 Br1 -5.5(8) . . . . ?
C1 N1 B1 C19 176.4(4) . . . . ?
C1 C6 C5 C4 4.2(6) . . . . ?
C1 C6 C7 C8 -164.8(4) . . . . ?
C1 C6 C7 C10 -47.6(5) . . . . ?
C1 C6 C7 C9 76.2(5) . . . . ?
C1 C2 C11 C14 169.9(4) . . . . ?
C1 C2 C11 C13 52.4(5) . . . . ?
C1 C2 C11 C12 -71.6(5) . . . . ?
C6 C1 C2 C3 11.1(5) . . . . ?
C6 C1 C2 C11 -169.1(3) . . . . ?
C6 C5 C4 C3 3.3(6) . . . . ?
C6 C5 C4 C15 -178.5(4) . . . . ?
C5 C6 C7 C8 16.6(5) . . . . ?
C5 C6 C7 C10 133.7(4) . . . . ?
C5 C6 C7 C9 -102.4(4) . . . . ?
C5 C4 C3 C2 -3.7(6) . . . . ?
C5 C4 C15 C16 167.9(6) . . . . ?
C5 C4 C15 C17 -71.7(7) . . . . ?
C5 C4 C15 C18B 10(3) . . . . ?
C5 C4 C15 C18A 51.1(8) . . . . ?
C4 C3 C2 C1 -3.6(6) . . . . ?
C4 C3 C2 C11 176.5(4) . . . . ?
C3 C4 C15 C16 -14.0(7) . . . . ?
C3 C4 C15 C17 106.3(7) . . . . ?
C3 C4 C15 C18B -172(3) . . . . ?
C3 C4 C15 C18A -130.9(8) . . . . ?
C3 C2 C11 C14 -10.3(5) . . . . ?
C3 C2 C11 C13 -127.8(4) . . . . ?
C3 C2 C11 C12 108.2(4) . . . . ?
C2 C1 C6 C5 -11.4(5) . . . . ?
C2 C1 C6 C7 170.0(4) . . . . ?
C7 C6 C5 C4 -177.1(4) . . . . ?
C15 C4 C3 C2 178.2(4) . . . . ?
B1 N1 C1 C6 -92.3(6) . . . . ?
B1 N1 C1 C2 94.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.136
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_klb-110
_database_code_depnum_ccdc_archive 'CCDC 2078019'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H49 B Cl N3'
_chemical_formula_sum            'C29 H49 B Cl N3'
_chemical_formula_weight         485.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNB
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'
Cl Cl 0.3639 0.7018 '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                   16.7035(10)
_cell_length_b                   10.0800(6)
_cell_length_c                   17.6907(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2978.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.5960
_cell_measurement_theta_min      4.9920
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8994
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.681
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.647
_diffrn_reflns_theta_min         5.000
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  66.00   1.00    1.20    --  106.49 -57.00 120.00   32
  2  ω     40.00  66.00   1.00    1.20    --  106.49 -57.00  90.00   26
  3  ω     40.00  66.00   1.00    1.20    --  106.49 -57.00 -30.00   26
  4  ω     34.00  59.00   1.00    1.20    --  106.49 -53.00-162.00   25
  5  ω    -25.00  27.00   1.00    0.36    --   48.45 -19.00-150.00   52
  6  ω   -115.00 -55.00   1.00    0.36    --  -48.45 -53.00-162.00   60
  7  ω   -159.00-113.00   1.00    1.20    --  -86.25-110.00 -32.00   46
  8  ω    -58.00 -18.00   1.00    1.20    --  -86.25  53.00 -17.00   40
  9  ω    -40.00 -13.00   1.00    1.20    --  -86.25  38.00-120.00   27
 10  ω    -54.00 -18.00   1.00    1.20    --  -86.25  71.00-179.00   36
 11  ω    -87.00 -60.00   1.00    1.20    --  -86.25  71.00-179.00   27
 12  ω     53.00 103.00   1.00    1.20    --  106.49 -99.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0307951000
_diffrn_orient_matrix_UB_12      0.1440247000
_diffrn_orient_matrix_UB_13      0.0001527000
_diffrn_orient_matrix_UB_21      0.0667213000
_diffrn_orient_matrix_UB_22      0.0394032000
_diffrn_orient_matrix_UB_23      -0.0559392000
_diffrn_orient_matrix_UB_31      -0.0557714000
_diffrn_orient_matrix_UB_32      -0.0323985000
_diffrn_orient_matrix_UB_33      -0.0667451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.446
_reflns_Friedel_fraction_full    0.500
_reflns_Friedel_fraction_max     0.434
_reflns_number_gt                3541
_reflns_number_total             4268
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.025
_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)+(0.0743P)²+0.4025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17A-C15 = C17B-C15 = C18A-C15 = C18B-C15 = C16A-C15 = C16B-C15
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15 \\sim C16A \\sim C17A \\sim C18A \\sim C16B \\sim C17B \\sim C18B: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C15) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C),
 C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F)
;
_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
Cl1 Cl 0.53811(7) 0.48919(12) 0.46893(7) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.3810(2) 0.4142(3) 0.51792(19) 0.0220(8) Uani 1 1 d . . . . .
N2 N 0.5392(2) 0.2421(4) 0.61159(19) 0.0226(8) Uani 1 1 d . . . . .
N3 N 0.5067(2) 0.4191(4) 0.67279(19) 0.0245(8) Uani 1 1 d . . . . .
C1 C 0.3277(2) 0.4476(4) 0.4611(2) 0.0203(8) Uani 1 1 d . . . . .
C2 C 0.3054(3) 0.3507(4) 0.4052(2) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.2565(3) 0.3922(4) 0.3450(2) 0.0246(9) Uani 1 1 d . . . . .
H3 H 0.244261 0.329715 0.306532 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2251(3) 0.5186(4) 0.3385(2) 0.0238(9) Uani 1 1 d . . . . .
C5 C 0.2397(3) 0.6046(4) 0.3982(2) 0.0238(9) Uani 1 1 d . . . . .
H5 H 0.215297 0.689727 0.397240 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2883(3) 0.5723(4) 0.4594(2) 0.0227(9) Uani 1 1 d . . . . .
C7 C 0.2959(3) 0.6767(4) 0.5243(2) 0.0252(10) Uani 1 1 d . . . . .
C8 C 0.2357(4) 0.7906(5) 0.5162(3) 0.0384(12) Uani 1 1 d . . . . .
H8A H 0.246444 0.839305 0.469373 0.058 Uiso 1 1 calc R U . . .
H8B H 0.240806 0.850797 0.559440 0.058 Uiso 1 1 calc R U . . .
H8C H 0.181209 0.754462 0.514675 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3800(3) 0.7388(5) 0.5235(3) 0.0323(11) Uani 1 1 d . . . . .
H9A H 0.420345 0.668363 0.524908 0.048 Uiso 1 1 calc R U . . .
H9B H 0.386366 0.796445 0.567662 0.048 Uiso 1 1 calc R U . . .
H9C H 0.386739 0.791279 0.477249 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2777(3) 0.6101(5) 0.6012(2) 0.0308(11) Uani 1 1 d . . . . .
H10A H 0.221477 0.582672 0.602622 0.046 Uiso 1 1 calc R U . . .
H10B H 0.288127 0.673231 0.642126 0.046 Uiso 1 1 calc R U . . .
H10C H 0.312149 0.532098 0.607454 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3338(3) 0.2058(5) 0.4076(2) 0.0259(10) Uani 1 1 d . . . . .
C12 C 0.3254(3) 0.1435(5) 0.4870(3) 0.0302(11) Uani 1 1 d . . . . .
H12A H 0.355029 0.197206 0.523743 0.045 Uiso 1 1 calc R U . . .
H12B H 0.347246 0.053233 0.486331 0.045 Uiso 1 1 calc R U . . .
H12C H 0.268779 0.140505 0.501215 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4205(3) 0.1956(5) 0.3799(3) 0.0332(11) Uani 1 1 d . . . . .
H13A H 0.422496 0.214459 0.325621 0.050 Uiso 1 1 calc R U . . .
H13B H 0.440680 0.105789 0.389297 0.050 Uiso 1 1 calc R U . . .
H13C H 0.453674 0.259937 0.407139 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2823(4) 0.1152(5) 0.3559(3) 0.0389(13) Uani 1 1 d . . . . .
H14A H 0.225554 0.126346 0.368601 0.058 Uiso 1 1 calc R U . . .
H14B H 0.297757 0.022354 0.363624 0.058 Uiso 1 1 calc R U . . .
H14C H 0.290984 0.139578 0.302952 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1731(3) 0.5583(5) 0.2708(3) 0.0349(12) Uani 1 1 d D U . . .
C19 C 0.4999(3) 0.3575(5) 0.6058(2) 0.0217(9) Uani 1 1 d . . . . .
C20 C 0.5719(3) 0.2300(5) 0.6837(2) 0.0276(10) Uani 1 1 d . . . . .
C21 C 0.5519(3) 0.3414(5) 0.7223(2) 0.0282(10) Uani 1 1 d . . . . .
C22 C 0.5693(4) 0.3758(6) 0.8025(3) 0.0407(13) Uani 1 1 d . . . . .
H22A H 0.591063 0.466039 0.805135 0.061 Uiso 1 1 calc R U . . .
H22B H 0.608567 0.313150 0.823056 0.061 Uiso 1 1 calc R U . . .
H22C H 0.519868 0.370990 0.832181 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6198(4) 0.1141(6) 0.7110(3) 0.0388(12) Uani 1 1 d . . . . .
H23A H 0.585026 0.036140 0.715199 0.058 Uiso 1 1 calc R U . . .
H23B H 0.642734 0.134613 0.760654 0.058 Uiso 1 1 calc R U . . .
H23C H 0.663031 0.095634 0.675080 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5491(3) 0.1514(5) 0.5459(2) 0.0277(10) Uani 1 1 d . . . . .
H24 H 0.511351 0.183454 0.505988 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5252(4) 0.0101(6) 0.5635(3) 0.0388(12) Uani 1 1 d . . . . .
H25A H 0.520137 -0.040098 0.516312 0.058 Uiso 1 1 calc R U . . .
H25B H 0.473741 0.009858 0.590164 0.058 Uiso 1 1 calc R U . . .
H25C H 0.566140 -0.031061 0.595496 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6321(3) 0.1635(5) 0.5131(3) 0.0376(12) Uani 1 1 d . . . . .
H26A H 0.671594 0.136117 0.551009 0.056 Uiso 1 1 calc R U . . .
H26B H 0.642042 0.255793 0.498522 0.056 Uiso 1 1 calc R U . . .
H26C H 0.636638 0.106286 0.468516 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4779(3) 0.5565(5) 0.6841(2) 0.0307(11) Uani 1 1 d . . . . .
H27 H 0.441570 0.576623 0.640627 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4274(4) 0.5717(6) 0.7557(3) 0.0395(13) Uani 1 1 d . . . . .
H28A H 0.388514 0.499118 0.758562 0.059 Uiso 1 1 calc R U . . .
H28B H 0.399053 0.656743 0.754334 0.059 Uiso 1 1 calc R U . . .
H28C H 0.462428 0.568939 0.800156 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5476(4) 0.6528(6) 0.6782(3) 0.0489(15) Uani 1 1 d . . . . .
H29A H 0.585289 0.636234 0.719621 0.073 Uiso 1 1 calc R U . . .
H29B H 0.527544 0.743956 0.681631 0.073 Uiso 1 1 calc R U . . .
H29C H 0.574839 0.640199 0.629727 0.073 Uiso 1 1 calc R U . . .
B1 B 0.4579(3) 0.4171(5) 0.5309(3) 0.0227(10) Uani 1 1 d . . . . .
C16A C 0.0938(6) 0.4845(10) 0.2760(6) 0.068(3) Uani 0.812(14) 1 d D U P A 1
H16A H 0.103453 0.388918 0.271484 0.102 Uiso 0.812(14) 1 calc R U P A 1
H16B H 0.058436 0.513648 0.235073 0.102 Uiso 0.812(14) 1 calc R U P A 1
H16C H 0.068580 0.503369 0.324836 0.102 Uiso 0.812(14) 1 calc R U P A 1
C17A C 0.1557(7) 0.7058(7) 0.2674(5) 0.050(2) Uani 0.812(14) 1 d D U P A 1
H17A H 0.120088 0.730190 0.309236 0.075 Uiso 0.812(14) 1 calc R U P A 1
H17B H 0.129732 0.727062 0.219252 0.075 Uiso 0.812(14) 1 calc R U P A 1
H17C H 0.205911 0.755409 0.271681 0.075 Uiso 0.812(14) 1 calc R U P A 1
C18A C 0.2174(8) 0.5233(12) 0.1970(4) 0.064(3) Uani 0.812(14) 1 d D U P A 1
H18A H 0.264353 0.580909 0.191444 0.096 Uiso 0.812(14) 1 calc R U P A 1
H18B H 0.181452 0.536369 0.153863 0.096 Uiso 0.812(14) 1 calc R U P A 1
H18C H 0.234725 0.430469 0.198720 0.096 Uiso 0.812(14) 1 calc R U P A 1
C16B C 0.0884(15) 0.588(5) 0.301(2) 0.063(8) Uani 0.188(14) 1 d D U P A 2
H16D H 0.050163 0.524612 0.279657 0.095 Uiso 0.188(14) 1 calc R U P A 2
H16E H 0.072814 0.678232 0.287675 0.095 Uiso 0.188(14) 1 calc R U P A 2
H16F H 0.088338 0.578816 0.356666 0.095 Uiso 0.188(14) 1 calc R U P A 2
C17B C 0.199(3) 0.697(3) 0.2417(19) 0.045(7) Uani 0.188(14) 1 d D U P A 2
H17D H 0.206183 0.757504 0.284791 0.068 Uiso 0.188(14) 1 calc R U P A 2
H17E H 0.157993 0.732906 0.207872 0.068 Uiso 0.188(14) 1 calc R U P A 2
H17F H 0.249918 0.689574 0.214222 0.068 Uiso 0.188(14) 1 calc R U P A 2
C18B C 0.181(3) 0.465(4) 0.2025(17) 0.053(7) Uani 0.188(14) 1 d D U P A 2
H18D H 0.237330 0.447192 0.192345 0.079 Uiso 0.188(14) 1 calc R U P A 2
H18E H 0.156126 0.506182 0.158068 0.079 Uiso 0.188(14) 1 calc R U P A 2
H18F H 0.153223 0.380913 0.213576 0.079 Uiso 0.188(14) 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
Cl1 B1 1.878(5) . ?
N1 C1 1.384(6) . ?
N1 B1 1.305(7) . ?
N2 C19 1.340(6) . ?
N2 C20 1.394(6) . ?
N2 C24 1.488(6) . ?
N3 C19 1.343(6) . ?
N3 C21 1.396(6) . ?
N3 C27 1.480(6) . ?
C1 C2 1.439(6) . ?
C1 C6 1.419(6) . ?
C2 C3 1.406(6) . ?
C2 C11 1.537(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 C5 1.388(6) . ?
C4 C15 1.534(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C6 C7 1.563(6) . ?
C7 C8 1.533(7) . ?
C7 C9 1.538(7) . ?
C7 C10 1.547(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.544(6) . ?
C11 C13 1.532(7) . ?
C11 C14 1.553(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16A 1.521(10) . ?
C15 C17A 1.516(9) . ?
C15 C18A 1.542(10) . ?
C15 C16B 1.54(2) . ?
C15 C17B 1.56(2) . ?
C15 C18B 1.54(2) . ?
C19 B1 1.615(6) . ?
C20 C21 1.355(7) . ?
C20 C23 1.496(7) . ?
C21 C22 1.491(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.512(8) . ?
C24 C26 1.507(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.529(7) . ?
C27 C29 1.519(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 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
B1 N1 C1 139.1(4) . . ?
C19 N2 C20 109.7(4) . . ?
C19 N2 C24 121.9(4) . . ?
C20 N2 C24 128.2(4) . . ?
C19 N3 C21 109.8(4) . . ?
C19 N3 C27 121.6(4) . . ?
C21 N3 C27 128.0(4) . . ?
N1 C1 C2 120.0(4) . . ?
N1 C1 C6 122.0(4) . . ?
C6 C1 C2 117.8(4) . . ?
C1 C2 C11 123.1(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C11 118.9(4) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 123.9(4) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C5 116.5(4) . . ?
C3 C4 C15 121.4(4) . . ?
C5 C4 C15 122.1(4) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(4) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 117.5(4) . . ?
C8 C7 C6 112.5(4) . . ?
C8 C7 C9 107.1(4) . . ?
C8 C7 C10 106.2(4) . . ?
C9 C7 C6 109.9(4) . . ?
C9 C7 C10 111.4(4) . . ?
C10 C7 C6 109.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 112.6(4) . . ?
C2 C11 C14 111.8(4) . . ?
C12 C11 C14 104.3(4) . . ?
C13 C11 C2 110.2(4) . . ?
C13 C11 C12 110.4(4) . . ?
C13 C11 C14 107.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 C18A 109.2(5) . . ?
C4 C15 C16B 107.1(14) . . ?
C4 C15 C17B 109.6(14) . . ?
C4 C15 C18B 114.0(15) . . ?
C16A C15 C4 108.5(4) . . ?
C16A C15 C18A 111.0(7) . . ?
C17A C15 C4 113.3(5) . . ?
C17A C15 C16A 108.4(7) . . ?
C17A C15 C18A 106.5(6) . . ?
C16B C15 C17B 102(2) . . ?
C18B C15 C16B 118(2) . . ?
C18B C15 C17B 106(2) . . ?
N2 C19 N3 107.0(4) . . ?
N2 C19 B1 126.7(4) . . ?
N3 C19 B1 126.1(4) . . ?
N2 C20 C23 125.0(4) . . ?
C21 C20 N2 107.0(4) . . ?
C21 C20 C23 128.1(4) . . ?
N3 C21 C22 124.9(5) . . ?
C20 C21 N3 106.4(4) . . ?
C20 C21 C22 128.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24 106.4 . . ?
N2 C24 C25 112.8(4) . . ?
N2 C24 C26 110.7(4) . . ?
C25 C24 H24 106.4 . . ?
C26 C24 H24 106.4 . . ?
C26 C24 C25 113.5(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27 106.4 . . ?
N3 C27 C28 112.6(4) . . ?
N3 C27 C29 109.8(4) . . ?
C28 C27 H27 106.4 . . ?
C29 C27 H27 106.4 . . ?
C29 C27 C28 114.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 B1 Cl1 127.4(4) . . ?
N1 B1 C19 124.3(4) . . ?
C19 B1 Cl1 108.2(3) . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
N1 C1 C2 C3 -174.8(4) . . . . ?
N1 C1 C2 C11 4.1(6) . . . . ?
N1 C1 C6 C5 175.4(4) . . . . ?
N1 C1 C6 C7 -5.4(6) . . . . ?
N2 C19 B1 Cl1 -78.2(5) . . . . ?
N2 C19 B1 N1 102.0(6) . . . . ?
N2 C20 C21 N3 0.4(5) . . . . ?
N2 C20 C21 C22 177.4(5) . . . . ?
N3 C19 B1 Cl1 96.9(5) . . . . ?
N3 C19 B1 N1 -82.8(7) . . . . ?
C1 N1 B1 Cl1 4.6(9) . . . . ?
C1 N1 B1 C19 -175.7(4) . . . . ?
C1 C2 C3 C4 -3.6(7) . . . . ?
C1 C2 C11 C12 46.2(6) . . . . ?
C1 C2 C11 C13 -77.7(5) . . . . ?
C1 C2 C11 C14 163.2(4) . . . . ?
C1 C6 C7 C8 -169.1(4) . . . . ?
C1 C6 C7 C9 71.7(5) . . . . ?
C1 C6 C7 C10 -51.1(6) . . . . ?
C2 C1 C6 C5 -9.9(6) . . . . ?
C2 C1 C6 C7 169.3(4) . . . . ?
C2 C3 C4 C5 -4.2(7) . . . . ?
C2 C3 C4 C15 179.0(4) . . . . ?
C3 C2 C11 C12 -135.0(4) . . . . ?
C3 C2 C11 C13 101.2(5) . . . . ?
C3 C2 C11 C14 -17.9(6) . . . . ?
C3 C4 C5 C6 5.0(7) . . . . ?
C3 C4 C15 C16A 68.9(7) . . . . ?
C3 C4 C15 C17A -170.7(7) . . . . ?
C3 C4 C15 C18A -52.2(8) . . . . ?
C3 C4 C15 C16B 114.8(19) . . . . ?
C3 C4 C15 C17B -135.8(19) . . . . ?
C3 C4 C15 C18B -18(2) . . . . ?
C4 C5 C6 C1 2.1(7) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C5 C4 C15 C16A -107.7(7) . . . . ?
C5 C4 C15 C17A 12.7(8) . . . . ?
C5 C4 C15 C18A 131.2(7) . . . . ?
C5 C4 C15 C16B -61.8(19) . . . . ?
C5 C4 C15 C17B 48(2) . . . . ?
C5 C4 C15 C18B 166(2) . . . . ?
C5 C6 C7 C8 10.1(6) . . . . ?
C5 C6 C7 C9 -109.1(5) . . . . ?
C5 C6 C7 C10 128.1(4) . . . . ?
C6 C1 C2 C3 10.5(6) . . . . ?
C6 C1 C2 C11 -170.6(4) . . . . ?
C11 C2 C3 C4 177.5(4) . . . . ?
C15 C4 C5 C6 -178.3(4) . . . . ?
C19 N2 C20 C21 -0.1(5) . . . . ?
C19 N2 C20 C23 180.0(5) . . . . ?
C19 N2 C24 C25 -129.7(5) . . . . ?
C19 N2 C24 C26 101.9(5) . . . . ?
C19 N3 C21 C20 -0.6(5) . . . . ?
C19 N3 C21 C22 -177.7(5) . . . . ?
C19 N3 C27 C28 132.4(5) . . . . ?
C19 N3 C27 C29 -98.7(5) . . . . ?
C20 N2 C19 N3 -0.2(5) . . . . ?
C20 N2 C19 B1 175.7(4) . . . . ?
C20 N2 C24 C25 55.8(6) . . . . ?
C20 N2 C24 C26 -72.6(6) . . . . ?
C21 N3 C19 N2 0.5(5) . . . . ?
C21 N3 C19 B1 -175.5(4) . . . . ?
C21 N3 C27 C28 -56.4(6) . . . . ?
C21 N3 C27 C29 72.5(6) . . . . ?
C23 C20 C21 N3 -179.7(5) . . . . ?
C23 C20 C21 C22 -2.7(9) . . . . ?
C24 N2 C19 N3 -175.6(4) . . . . ?
C24 N2 C19 B1 0.3(7) . . . . ?
C24 N2 C20 C21 174.9(4) . . . . ?
C24 N2 C20 C23 -5.0(7) . . . . ?
C27 N3 C19 N2 173.2(4) . . . . ?
C27 N3 C19 B1 -2.8(7) . . . . ?
C27 N3 C21 C20 -172.7(4) . . . . ?
C27 N3 C21 C22 10.2(8) . . . . ?
B1 N1 C1 C2 91.3(7) . . . . ?
B1 N1 C1 C6 -94.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.809
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_klb-109
_database_code_depnum_ccdc_archive 'CCDC 2078022'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H49 Al B Br3 N6'
_chemical_formula_sum            'C29 H49 Al B Br3 N6'
_chemical_formula_weight         759.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBN
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   18.3035(4)
_cell_length_b                   18.6688(5)
_cell_length_c                   41.8373(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14296.0(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.8190
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    4.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6208
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            45826
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.543
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  25.00   1.00    1.30    --  -48.45  38.00  90.00   68
  2  ω    -25.00  27.00   1.00    1.30    --  -48.45  19.00  30.00   52
  3  ω    -89.00 -47.00   1.00    5.00    --  -86.25 132.00  93.00   42
  4  ω   -144.00 -22.00   1.00    5.00    --  -86.25   2.00 -46.00  122
  5  ω     35.00  66.00   1.00    5.00    --  106.49 -57.00-120.00   31
  6  ω     36.00 107.00   1.00    5.00    --  106.49-125.00-150.00   71
  7  ω     43.00 119.00   1.00    5.00    --  106.49-135.00 115.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012169000
_diffrn_orient_matrix_UB_12      0.0703053000
_diffrn_orient_matrix_UB_13      -0.0192638000
_diffrn_orient_matrix_UB_21      -0.0013318000
_diffrn_orient_matrix_UB_22      -0.0432453000
_diffrn_orient_matrix_UB_23      -0.0313875000
_diffrn_orient_matrix_UB_31      -0.0840974000
_diffrn_orient_matrix_UB_32      -0.0005114000
_diffrn_orient_matrix_UB_33      0.0007473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9541
_reflns_number_total             12612
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         12612
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1325P)²+19.6278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47B-C44 = C46A-C44 = C46B-C44 = C45A-C44 = C45B-C44 = C47A-C44
 1.56 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47B \\sim C47A \\sim C45B \\sim C45A \\sim C46A \\sim C46B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C45B) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C46B) \\sim Ueq,
Uanis(C46A) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C56(H56), C53(H53), C27(H27), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C3(H3), C34(H34), C5(H5)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C58(H58A,H58B,H58C), C8(H8A,H8B,H8C), C57(H57A,H57B,
 H57C), C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C),
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C28(H28A,H28B,H28C), C55(H55A,H55B,
 H55C), C52(H52A,H52B,H52C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C23(H23A,H23B,H23C), C45A(H45A,H45B,H45C), C47A(H47A,H47B,H47C),
 C46A(H46A,H46B,H46C), C47B(H47D,H47E,H47F), C45B(H45D,H45E,H45F), C46B(H46D,
 H46E,H46F)
;
_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
Br6 Br 0.56281(3) 0.53082(3) 0.18006(2) 0.04796(19) Uani 1 1 d . . . . .
Br2 Br 0.48802(4) 0.75513(4) 0.42838(2) 0.0549(2) Uani 1 1 d . . . . .
Br3 Br 0.28484(4) 0.78880(4) 0.43780(2) 0.0609(2) Uani 1 1 d . . . . .
Br5 Br 0.76910(4) 0.50546(6) 0.17634(2) 0.0786(3) Uani 1 1 d . . . . .
Br1 Br 0.40968(4) 0.87760(4) 0.49419(2) 0.0685(2) Uani 1 1 d . . . . .
Br4 Br 0.67882(6) 0.63073(5) 0.23586(3) 0.0859(3) Uani 1 1 d . . . . .
Al1 Al 0.39431(9) 0.77503(9) 0.46351(4) 0.0405(4) Uani 1 1 d . . . . .
Al2 Al 0.66992(9) 0.52371(9) 0.20844(4) 0.0408(4) Uani 1 1 d . . . . .
N11 N 0.4656(2) 0.3701(2) 0.22934(9) 0.0279(8) Uani 1 1 d . . . . .
N7 N 0.6128(2) 0.3878(2) 0.27924(9) 0.0272(8) Uani 1 1 d . . . . .
N12 N 0.5500(2) 0.3312(2) 0.19741(9) 0.0284(8) Uani 1 1 d . . . . .
N1 N 0.3454(2) 0.6299(2) 0.53187(9) 0.0282(8) Uani 1 1 d . . . . .
N10 N 0.6582(2) 0.4471(2) 0.23685(10) 0.0317(9) Uani 1 1 d . . . . .
N8 N 0.6802(2) 0.4168(2) 0.28680(10) 0.0319(9) Uani 1 1 d . . . . .
N5 N 0.1938(2) 0.6202(2) 0.48149(10) 0.0344(9) Uani 1 1 d . . . . .
N4 N 0.3861(2) 0.6961(2) 0.49088(10) 0.0349(9) Uani 1 1 d . . . . .
N2 N 0.4120(2) 0.6599(2) 0.53946(10) 0.0345(9) Uani 1 1 d . . . . .
N9 N 0.7058(2) 0.4503(3) 0.26307(10) 0.0372(10) Uani 1 1 d . . . . .
N6 N 0.2776(2) 0.5820(3) 0.44966(11) 0.0405(10) Uani 1 1 d . . . . .
N3 N 0.4346(2) 0.6974(3) 0.51596(11) 0.0389(10) Uani 1 1 d . . . . .
C48 C 0.5380(2) 0.3704(2) 0.22407(10) 0.0260(9) Uani 1 1 d . . . . .
C1 C 0.3039(2) 0.5953(3) 0.55685(11) 0.0284(10) Uani 1 1 d . . . . .
C35 C 0.5595(3) 0.2825(3) 0.30557(11) 0.0283(10) Uani 1 1 d . . . . .
C56 C 0.4308(2) 0.4112(3) 0.25553(11) 0.0288(10) Uani 1 1 d . . . . .
H56 H 0.470173 0.426157 0.269906 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5708(2) 0.3568(3) 0.30496(11) 0.0285(10) Uani 1 1 d . . . . .
C31 C 0.5373(3) 0.4029(3) 0.32762(11) 0.0311(10) Uani 1 1 d . . . . .
C6 C 0.2966(3) 0.5210(3) 0.55628(12) 0.0309(10) Uani 1 1 d . . . . .
C2 C 0.2671(3) 0.6381(3) 0.58002(11) 0.0285(10) Uani 1 1 d . . . . .
C32 C 0.4892(3) 0.3714(3) 0.34864(12) 0.0362(11) Uani 1 1 d . . . . .
H32 H 0.467452 0.400585 0.363949 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4313(3) 0.3308(3) 0.20573(12) 0.0341(11) Uani 1 1 d . . . . .
C3 C 0.2153(3) 0.6038(3) 0.59876(12) 0.0329(11) Uani 1 1 d . . . . .
H3 H 0.190467 0.630584 0.614026 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4831(3) 0.3053(3) 0.18612(12) 0.0338(11) Uani 1 1 d . . . . .
C34 C 0.5068(3) 0.2562(3) 0.32713(12) 0.0341(11) Uani 1 1 d . . . . .
H34 H 0.495774 0.207572 0.326853 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2662(3) 0.6185(3) 0.47675(11) 0.0306(10) Uani 1 1 d . . . . .
C33 C 0.4709(3) 0.2998(3) 0.34864(12) 0.0335(11) Uani 1 1 d . . . . .
C11 C 0.2847(3) 0.7178(3) 0.58806(13) 0.0343(11) Uani 1 1 d . . . . .
C36 C 0.5990(3) 0.2251(3) 0.28553(12) 0.0342(11) Uani 1 1 d . . . . .
C5 C 0.2412(3) 0.4908(3) 0.57571(12) 0.0343(11) Uani 1 1 d . . . . .
H5 H 0.233115 0.441691 0.574782 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1987(3) 0.5316(3) 0.59592(12) 0.0331(11) Uani 1 1 d . . . . .
C7 C 0.3434(3) 0.4669(3) 0.53710(13) 0.0376(12) Uani 1 1 d . . . . .
C40 C 0.5545(3) 0.4841(3) 0.33252(12) 0.0363(11) Uani 1 1 d . . . . .
C53 C 0.6230(3) 0.3181(3) 0.18244(12) 0.0374(12) Uani 1 1 d . . . . .
H53 H 0.659318 0.341447 0.196131 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2883(3) 0.7684(3) 0.55916(12) 0.0370(11) Uani 1 1 d . . . . .
H14A H 0.326168 0.752671 0.544886 0.056 Uiso 1 1 calc R U . . .
H14B H 0.298852 0.816098 0.566338 0.056 Uiso 1 1 calc R U . . .
H14C H 0.242283 0.767923 0.548187 0.056 Uiso 1 1 calc R U . . .
C58 C 0.3963(3) 0.4796(3) 0.24256(14) 0.0426(13) Uani 1 1 d . . . . .
H58A H 0.432129 0.506252 0.230755 0.064 Uiso 1 1 calc R U . . .
H58B H 0.378673 0.508203 0.260019 0.064 Uiso 1 1 calc R U . . .
H58C H 0.356253 0.467563 0.228730 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2943(3) 0.4306(3) 0.51200(14) 0.0437(13) Uani 1 1 d . . . . .
H8A H 0.253172 0.408872 0.522430 0.066 Uiso 1 1 calc R U . . .
H8B H 0.321733 0.394528 0.500904 0.066 Uiso 1 1 calc R U . . .
H8C H 0.277352 0.465813 0.497002 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1589(3) 0.6591(3) 0.50886(12) 0.0364(11) Uani 1 1 d . . . . .
H27 H 0.198837 0.675408 0.522686 0.044 Uiso 1 1 calc R U . . .
C57 C 0.3787(3) 0.3660(3) 0.27539(13) 0.0411(13) Uani 1 1 d . . . . .
H57A H 0.333319 0.360477 0.264118 0.062 Uiso 1 1 calc R U . . .
H57B H 0.369831 0.389251 0.295487 0.062 Uiso 1 1 calc R U . . .
H57C H 0.399925 0.319737 0.279100 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5577(3) 0.5296(3) 0.30200(14) 0.0437(13) Uani 1 1 d . . . . .
H43A H 0.596662 0.512825 0.288610 0.066 Uiso 1 1 calc R U . . .
H43B H 0.566188 0.578793 0.307578 0.066 Uiso 1 1 calc R U . . .
H43C H 0.512162 0.525680 0.290735 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5459(3) 0.1927(3) 0.26077(13) 0.0402(12) Uani 1 1 d . . . . .
H39A H 0.504496 0.172507 0.271622 0.060 Uiso 1 1 calc R U . . .
H39B H 0.570407 0.155929 0.248866 0.060 Uiso 1 1 calc R U . . .
H39C H 0.529650 0.229584 0.246437 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6698(3) 0.2494(3) 0.26887(16) 0.0438(13) Uani 1 1 d . . . . .
H38A H 0.657849 0.279848 0.251126 0.066 Uiso 1 1 calc R U . . .
H38B H 0.695990 0.208209 0.261311 0.066 Uiso 1 1 calc R U . . .
H38C H 0.699618 0.275321 0.283777 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2114(3) 0.5600(3) 0.43720(13) 0.0457(14) Uani 1 1 d . . . . .
C44 C 0.4116(3) 0.2707(3) 0.37126(13) 0.0454(13) Uani 1 1 d D . . . .
C20 C 0.1579(3) 0.5842(3) 0.45715(13) 0.0461(14) Uani 1 1 d . . . . .
C15 C 0.1349(3) 0.5011(3) 0.61587(13) 0.0391(12) Uani 1 1 d . . . . .
C37 C 0.6232(3) 0.1634(3) 0.30806(15) 0.0457(13) Uani 1 1 d . . . . .
H37A H 0.653300 0.182462 0.324818 0.068 Uiso 1 1 calc R U . . .
H37B H 0.650363 0.128606 0.296097 0.068 Uiso 1 1 calc R U . . .
H37C H 0.580783 0.141152 0.317218 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3571(3) 0.7187(3) 0.60630(13) 0.0433(13) Uani 1 1 d . . . . .
H13A H 0.353517 0.687945 0.624637 0.065 Uiso 1 1 calc R U . . .
H13B H 0.367652 0.766651 0.613134 0.065 Uiso 1 1 calc R U . . .
H13C H 0.395544 0.701962 0.592593 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2265(4) 0.7500(3) 0.61021(15) 0.0466(14) Uani 1 1 d . . . . .
H12A H 0.179577 0.747647 0.599975 0.070 Uiso 1 1 calc R U . . .
H12B H 0.238369 0.799074 0.614669 0.070 Uiso 1 1 calc R U . . .
H12C H 0.224995 0.723430 0.629850 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4115(3) 0.4961(3) 0.52078(16) 0.0473(14) Uani 1 1 d . . . . .
H10A H 0.397465 0.527253 0.503602 0.071 Uiso 1 1 calc R U . . .
H10B H 0.439812 0.457000 0.512439 0.071 Uiso 1 1 calc R U . . .
H10C H 0.440206 0.522298 0.535998 0.071 Uiso 1 1 calc R U . . .
C51 C 0.3498(3) 0.3169(4) 0.20410(15) 0.0483(14) Uani 1 1 d . . . . .
H51A H 0.337493 0.277796 0.217992 0.072 Uiso 1 1 calc R U . . .
H51B H 0.336366 0.305070 0.182557 0.072 Uiso 1 1 calc R U . . .
H51C H 0.323850 0.359079 0.210721 0.072 Uiso 1 1 calc R U . . .
C54 C 0.6425(4) 0.2388(4) 0.18160(16) 0.0549(16) Uani 1 1 d . . . . .
H54A H 0.629662 0.217121 0.201636 0.082 Uiso 1 1 calc R U . . .
H54B H 0.693984 0.233548 0.178004 0.082 Uiso 1 1 calc R U . . .
H54C H 0.616022 0.215854 0.164648 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1126(3) 0.6079(3) 0.52887(14) 0.0462(13) Uani 1 1 d . . . . .
H28A H 0.069423 0.595158 0.517186 0.069 Uiso 1 1 calc R U . . .
H28B H 0.099047 0.630912 0.548516 0.069 Uiso 1 1 calc R U . . .
H28C H 0.140362 0.565513 0.533491 0.069 Uiso 1 1 calc R U . . .
C55 C 0.6291(4) 0.3525(4) 0.14980(14) 0.0517(15) Uani 1 1 d . . . . .
H55A H 0.601122 0.325422 0.134626 0.078 Uiso 1 1 calc R U . . .
H55B H 0.679443 0.353299 0.143300 0.078 Uiso 1 1 calc R U . . .
H55C H 0.610771 0.400608 0.150770 0.078 Uiso 1 1 calc R U . . .
C52 C 0.4731(4) 0.2589(4) 0.15741(15) 0.0527(15) Uani 1 1 d . . . . .
H52A H 0.498300 0.279633 0.139541 0.079 Uiso 1 1 calc R U . . .
H52B H 0.422007 0.255000 0.152547 0.079 Uiso 1 1 calc R U . . .
H52C H 0.492615 0.212081 0.161660 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3721(3) 0.4103(3) 0.56122(15) 0.0466(14) Uani 1 1 d . . . . .
H9A H 0.399461 0.433823 0.577729 0.070 Uiso 1 1 calc R U . . .
H9B H 0.402965 0.376758 0.550282 0.070 Uiso 1 1 calc R U . . .
H9C H 0.331481 0.385332 0.570564 0.070 Uiso 1 1 calc R U . . .
C29 C 0.1207(3) 0.7247(3) 0.49753(16) 0.0488(14) Uani 1 1 d . . . . .
H29A H 0.151623 0.750143 0.482896 0.073 Uiso 1 1 calc R U . . .
H29B H 0.109557 0.754814 0.515469 0.073 Uiso 1 1 calc R U . . .
H29C H 0.076225 0.711340 0.486920 0.073 Uiso 1 1 calc R U . . .
C42 C 0.6277(4) 0.4900(4) 0.35064(15) 0.0524(15) Uani 1 1 d . . . . .
H42A H 0.623859 0.465608 0.370773 0.079 Uiso 1 1 calc R U . . .
H42B H 0.639056 0.539513 0.354272 0.079 Uiso 1 1 calc R U . . .
H42C H 0.665813 0.468417 0.338130 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3502(4) 0.5709(4) 0.43430(13) 0.0492(15) Uani 1 1 d . . . . .
H24 H 0.386375 0.593117 0.448455 0.059 Uiso 1 1 calc R U . . .
B2 B 0.5983(3) 0.4035(3) 0.24633(12) 0.0254(10) Uani 1 1 d . . . . .
C41 C 0.4963(4) 0.5203(3) 0.35392(17) 0.0568(17) Uani 1 1 d . . . . .
H41A H 0.449134 0.516044 0.344015 0.085 Uiso 1 1 calc R U . . .
H41B H 0.508125 0.570014 0.356587 0.085 Uiso 1 1 calc R U . . .
H41C H 0.495358 0.497233 0.374423 0.085 Uiso 1 1 calc R U . . .
B1 B 0.3279(3) 0.6489(3) 0.49953(13) 0.0304(11) Uani 1 1 d . . . . .
C17 C 0.1513(4) 0.5099(4) 0.65144(15) 0.0604(18) Uani 1 1 d . . . . .
H17A H 0.193810 0.482337 0.656888 0.091 Uiso 1 1 calc R U . . .
H17B H 0.110371 0.493468 0.663731 0.091 Uiso 1 1 calc R U . . .
H17C H 0.160207 0.559554 0.656046 0.091 Uiso 1 1 calc R U . . .
C22 C 0.0775(4) 0.5739(4) 0.45435(17) 0.0606(17) Uani 1 1 d . . . . .
H22A H 0.060612 0.544320 0.471601 0.091 Uiso 1 1 calc R U . . .
H22B H 0.066482 0.551193 0.434345 0.091 Uiso 1 1 calc R U . . .
H22C H 0.053576 0.619628 0.455312 0.091 Uiso 1 1 calc R U . . .
C16 C 0.0631(4) 0.5425(4) 0.6074(2) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.070289 0.592816 0.610901 0.100 Uiso 1 1 calc R U . . .
H16B H 0.023959 0.525668 0.620670 0.100 Uiso 1 1 calc R U . . .
H16C H 0.051041 0.534394 0.585336 0.100 Uiso 1 1 calc R U . . .
C18 C 0.1214(4) 0.4234(3) 0.60910(17) 0.0563(17) Uani 1 1 d . . . . .
H18A H 0.111161 0.417175 0.586769 0.085 Uiso 1 1 calc R U . . .
H18B H 0.080467 0.407116 0.621462 0.085 Uiso 1 1 calc R U . . .
H18C H 0.163978 0.396144 0.614734 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3707(5) 0.4931(4) 0.43175(18) 0.071(2) Uani 1 1 d . . . . .
H25A H 0.358856 0.469128 0.451371 0.107 Uiso 1 1 calc R U . . .
H25B H 0.422242 0.489074 0.427795 0.107 Uiso 1 1 calc R U . . .
H25C H 0.344232 0.471487 0.414465 0.107 Uiso 1 1 calc R U . . .
C26 C 0.3546(4) 0.6112(4) 0.40243(16) 0.0634(18) Uani 1 1 d . . . . .
H26A H 0.329520 0.584428 0.386213 0.095 Uiso 1 1 calc R U . . .
H26B H 0.404882 0.617106 0.396431 0.095 Uiso 1 1 calc R U . . .
H26C H 0.332170 0.657450 0.404680 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1990(5) 0.5149(5) 0.40793(18) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.226413 0.534227 0.390375 0.118 Uiso 1 1 calc R U . . .
H23B H 0.147914 0.514998 0.402664 0.118 Uiso 1 1 calc R U . . .
H23C H 0.214621 0.466710 0.412050 0.118 Uiso 1 1 calc R U . . .
C45A C 0.4287(7) 0.2921(8) 0.4060(2) 0.053(3) Uani 0.595(11) 1 d D U P A 1
H45A H 0.469405 0.264551 0.413670 0.080 Uiso 0.595(11) 1 calc R U P A 1
H45B H 0.386807 0.283014 0.419180 0.080 Uiso 0.595(11) 1 calc R U P A 1
H45C H 0.440662 0.342157 0.406835 0.080 Uiso 0.595(11) 1 calc R U P A 1
C47A C 0.3390(5) 0.3135(8) 0.3628(3) 0.062(3) Uani 0.595(11) 1 d D U P A 1
H47A H 0.347856 0.363982 0.364716 0.093 Uiso 0.595(11) 1 calc R U P A 1
H47B H 0.300844 0.299780 0.377376 0.093 Uiso 0.595(11) 1 calc R U P A 1
H47C H 0.324314 0.302507 0.341360 0.093 Uiso 0.595(11) 1 calc R U P A 1
C46A C 0.3960(8) 0.1926(6) 0.3685(4) 0.070(3) Uani 0.595(11) 1 d D U P A 1
H46A H 0.386984 0.180648 0.346567 0.106 Uiso 0.595(11) 1 calc R U P A 1
H46B H 0.353733 0.180991 0.381099 0.106 Uiso 0.595(11) 1 calc R U P A 1
H46C H 0.437213 0.165783 0.376184 0.106 Uiso 0.595(11) 1 calc R U P A 1
C47B C 0.3456(8) 0.2479(11) 0.3519(4) 0.064(4) Uani 0.405(11) 1 d D U P A 2
H47D H 0.320255 0.289680 0.344415 0.096 Uiso 0.405(11) 1 calc R U P A 2
H47E H 0.313521 0.220003 0.365119 0.096 Uiso 0.405(11) 1 calc R U P A 2
H47F H 0.361230 0.219731 0.334001 0.096 Uiso 0.405(11) 1 calc R U P A 2
C45B C 0.3986(14) 0.3195(12) 0.3992(5) 0.073(5) Uani 0.405(11) 1 d D U P A 2
H45D H 0.444376 0.338553 0.406459 0.109 Uiso 0.405(11) 1 calc R U P A 2
H45E H 0.375788 0.293188 0.416148 0.109 Uiso 0.405(11) 1 calc R U P A 2
H45F H 0.367255 0.358167 0.392708 0.109 Uiso 0.405(11) 1 calc R U P A 2
C46B C 0.4425(9) 0.1985(8) 0.3862(4) 0.055(4) Uani 0.405(11) 1 d D U P A 2
H46D H 0.465336 0.170522 0.369775 0.082 Uiso 0.405(11) 1 calc R U P A 2
H46E H 0.403030 0.171696 0.395481 0.082 Uiso 0.405(11) 1 calc R U P A 2
H46F H 0.477725 0.209677 0.402477 0.082 Uiso 0.405(11) 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
Br6 Al2 2.2960(17) . ?
Br2 Al1 2.2891(18) . ?
Br3 Al1 2.2887(17) . ?
Br5 Al2 2.2837(18) . ?
Br1 Al1 2.322(2) . ?
Br4 Al2 2.309(2) . ?
Al1 N4 1.872(5) . ?
Al2 N10 1.872(5) . ?
N11 C48 1.344(6) . ?
N11 C56 1.482(6) . ?
N11 C49 1.381(6) . ?
N7 N8 1.385(5) . ?
N7 C30 1.443(6) . ?
N7 B2 1.432(6) . ?
N12 C48 1.351(6) . ?
N12 C50 1.398(6) . ?
N12 C53 1.497(6) . ?
N1 N2 1.378(6) . ?
N1 C1 1.444(6) . ?
N1 B1 1.435(7) . ?
N10 N9 1.402(6) . ?
N10 B2 1.422(7) . ?
N8 N9 1.264(6) . ?
N5 C19 1.339(7) . ?
N5 C27 1.499(6) . ?
N5 C20 1.387(7) . ?
N4 N3 1.376(6) . ?
N4 B1 1.428(7) . ?
N2 N3 1.276(6) . ?
N6 C19 1.338(6) . ?
N6 C21 1.381(8) . ?
N6 C24 1.491(7) . ?
C48 B2 1.571(7) . ?
C1 C6 1.393(7) . ?
C1 C2 1.425(7) . ?
C35 C30 1.403(7) . ?
C35 C34 1.409(7) . ?
C35 C36 1.540(7) . ?
C56 H56 0.9800 . ?
C56 C58 1.525(7) . ?
C56 C57 1.520(7) . ?
C30 C31 1.420(7) . ?
C31 C32 1.376(7) . ?
C31 C40 1.563(7) . ?
C6 C5 1.418(7) . ?
C6 C7 1.548(7) . ?
C2 C3 1.387(7) . ?
C2 C11 1.558(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(7) . ?
C49 C50 1.341(7) . ?
C49 C51 1.517(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(7) . ?
C50 C52 1.492(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.379(7) . ?
C19 B1 1.584(7) . ?
C33 C44 1.539(7) . ?
C11 C14 1.536(7) . ?
C11 C13 1.529(8) . ?
C11 C12 1.536(7) . ?
C36 C39 1.544(8) . ?
C36 C38 1.540(8) . ?
C36 C37 1.552(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(7) . ?
C4 C15 1.545(7) . ?
C7 C8 1.539(8) . ?
C7 C10 1.523(8) . ?
C7 C9 1.552(8) . ?
C40 C43 1.534(8) . ?
C40 C42 1.544(9) . ?
C40 C41 1.547(8) . ?
C53 H53 0.9800 . ?
C53 C54 1.522(9) . ?
C53 C55 1.513(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.528(8) . ?
C27 C29 1.487(8) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C21 C20 1.364(9) . ?
C21 C23 1.504(8) . ?
C44 C45A 1.540(11) . ?
C44 C47A 1.592(11) . ?
C44 C46A 1.490(12) . ?
C44 C47B 1.515(14) . ?
C44 C45B 1.501(15) . ?
C44 C46B 1.589(13) . ?
C20 C22 1.488(9) . ?
C15 C17 1.527(8) . ?
C15 C16 1.565(9) . ?
C15 C18 1.498(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.504(10) . ?
C24 C26 1.533(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Al1 Br1 113.45(7) . . ?
Br3 Al1 Br2 111.87(7) . . ?
Br3 Al1 Br1 105.85(8) . . ?
N4 Al1 Br2 108.99(16) . . ?
N4 Al1 Br3 107.77(15) . . ?
N4 Al1 Br1 108.71(15) . . ?
Br6 Al2 Br4 105.49(8) . . ?
Br5 Al2 Br6 112.53(7) . . ?
Br5 Al2 Br4 111.41(7) . . ?
N10 Al2 Br6 105.94(14) . . ?
N10 Al2 Br5 110.53(15) . . ?
N10 Al2 Br4 110.70(15) . . ?
C48 N11 C56 122.9(4) . . ?
C48 N11 C49 109.5(4) . . ?
C49 N11 C56 127.4(4) . . ?
N8 N7 C30 117.4(4) . . ?
N8 N7 B2 107.7(4) . . ?
B2 N7 C30 134.5(4) . . ?
C48 N12 C50 108.9(4) . . ?
C48 N12 C53 125.4(4) . . ?
C50 N12 C53 125.7(4) . . ?
N2 N1 C1 118.7(4) . . ?
N2 N1 B1 108.3(4) . . ?
B1 N1 C1 132.5(4) . . ?
N9 N10 Al2 113.1(3) . . ?
N9 N10 B2 106.6(4) . . ?
B2 N10 Al2 134.7(3) . . ?
N9 N8 N7 110.1(4) . . ?
C19 N5 C27 123.1(4) . . ?
C19 N5 C20 110.4(4) . . ?
C20 N5 C27 126.4(5) . . ?
N3 N4 Al1 113.6(3) . . ?
N3 N4 B1 107.4(4) . . ?
B1 N4 Al1 134.5(4) . . ?
N3 N2 N1 109.5(4) . . ?
N8 N9 N10 111.3(4) . . ?
C19 N6 C21 109.5(5) . . ?
C19 N6 C24 125.1(5) . . ?
C21 N6 C24 125.3(5) . . ?
N2 N3 N4 111.6(4) . . ?
N11 C48 N12 107.0(4) . . ?
N11 C48 B2 126.7(4) . . ?
N12 C48 B2 126.1(4) . . ?
C6 C1 N1 118.8(4) . . ?
C6 C1 C2 121.6(4) . . ?
C2 C1 N1 119.4(4) . . ?
C30 C35 C34 117.2(4) . . ?
C30 C35 C36 127.5(4) . . ?
C34 C35 C36 115.3(4) . . ?
N11 C56 H56 106.5 . . ?
N11 C56 C58 110.4(4) . . ?
N11 C56 C57 112.7(4) . . ?
C58 C56 H56 106.5 . . ?
C57 C56 H56 106.5 . . ?
C57 C56 C58 113.6(4) . . ?
C35 C30 N7 119.3(4) . . ?
C35 C30 C31 121.5(4) . . ?
C31 C30 N7 119.0(4) . . ?
C30 C31 C40 126.0(4) . . ?
C32 C31 C30 116.4(5) . . ?
C32 C31 C40 117.4(4) . . ?
C1 C6 C5 117.0(4) . . ?
C1 C6 C7 127.3(4) . . ?
C5 C6 C7 115.6(4) . . ?
C1 C2 C11 125.7(4) . . ?
C3 C2 C1 116.6(4) . . ?
C3 C2 C11 117.4(4) . . ?
C31 C32 H32 117.7 . . ?
C31 C32 C33 124.7(5) . . ?
C33 C32 H32 117.7 . . ?
N11 C49 C51 124.8(5) . . ?
C50 C49 N11 107.8(4) . . ?
C50 C49 C51 127.4(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.4(5) . . ?
C4 C3 H3 118.3 . . ?
N12 C50 C52 125.5(5) . . ?
C49 C50 N12 106.8(4) . . ?
C49 C50 C52 127.8(5) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 C35 122.6(5) . . ?
C33 C34 H34 118.7 . . ?
N5 C19 B1 127.4(4) . . ?
N6 C19 N5 107.0(4) . . ?
N6 C19 B1 125.5(5) . . ?
C32 C33 C34 117.2(5) . . ?
C32 C33 C44 120.9(5) . . ?
C34 C33 C44 121.9(5) . . ?
C14 C11 C2 115.2(4) . . ?
C13 C11 C2 107.3(4) . . ?
C13 C11 C14 110.4(4) . . ?
C13 C11 C12 107.2(5) . . ?
C12 C11 C2 111.1(4) . . ?
C12 C11 C14 105.3(4) . . ?
C35 C36 C39 110.0(4) . . ?
C35 C36 C37 108.6(4) . . ?
C39 C36 C37 107.3(4) . . ?
C38 C36 C35 115.8(4) . . ?
C38 C36 C39 110.0(5) . . ?
C38 C36 C37 104.7(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 H5 118.8 . . ?
C3 C4 C15 118.5(4) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C15 123.6(4) . . ?
C6 C7 C9 107.1(4) . . ?
C8 C7 C6 108.6(4) . . ?
C8 C7 C9 110.0(4) . . ?
C10 C7 C6 116.8(4) . . ?
C10 C7 C8 109.2(5) . . ?
C10 C7 C9 104.9(5) . . ?
C43 C40 C31 115.8(4) . . ?
C43 C40 C42 109.7(5) . . ?
C43 C40 C41 105.4(5) . . ?
C42 C40 C31 107.9(5) . . ?
C42 C40 C41 106.5(5) . . ?
C41 C40 C31 111.1(4) . . ?
N12 C53 H53 106.7 . . ?
N12 C53 C54 112.2(5) . . ?
N12 C53 C55 112.0(5) . . ?
C54 C53 H53 106.7 . . ?
C55 C53 H53 106.7 . . ?
C55 C53 C54 112.0(5) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C27 H27 106.5 . . ?
N5 C27 C28 110.6(4) . . ?
C28 C27 H27 106.5 . . ?
C29 C27 N5 110.9(5) . . ?
C29 C27 H27 106.5 . . ?
C29 C27 C28 115.4(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C21 C23 127.4(6) . . ?
C20 C21 N6 107.5(5) . . ?
C20 C21 C23 125.1(6) . . ?
C33 C44 C45A 110.2(6) . . ?
C33 C44 C47A 106.0(6) . . ?
C33 C44 C46B 106.9(7) . . ?
C45A C44 C47A 104.4(8) . . ?
C46A C44 C33 115.7(6) . . ?
C46A C44 C45A 111.5(9) . . ?
C46A C44 C47A 108.3(9) . . ?
C47B C44 C33 109.5(7) . . ?
C47B C44 C46B 104.9(11) . . ?
C45B C44 C33 112.1(9) . . ?
C45B C44 C47B 117.3(13) . . ?
C45B C44 C46B 105.4(13) . . ?
N5 C20 C22 126.1(6) . . ?
C21 C20 N5 105.6(5) . . ?
C21 C20 C22 128.3(6) . . ?
C4 C15 C16 109.3(4) . . ?
C17 C15 C4 109.7(5) . . ?
C17 C15 C16 109.5(6) . . ?
C18 C15 C4 112.3(5) . . ?
C18 C15 C17 108.7(5) . . ?
C18 C15 C16 107.3(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C24 H24 106.4 . . ?
N6 C24 C25 112.8(6) . . ?
N6 C24 C26 110.7(6) . . ?
C25 C24 H24 106.4 . . ?
C25 C24 C26 113.5(5) . . ?
C26 C24 H24 106.4 . . ?
N7 B2 C48 128.3(4) . . ?
N10 B2 N7 104.0(4) . . ?
N10 B2 C48 127.0(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 B1 C19 129.6(4) . . ?
N4 B1 N1 103.0(4) . . ?
N4 B1 C19 126.9(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C44 C45A H45A 109.5 . . ?
C44 C45A H45B 109.5 . . ?
C44 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44 C47A H47A 109.5 . . ?
C44 C47A H47B 109.5 . . ?
C44 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44 C46A H46A 109.5 . . ?
C44 C46A H46B 109.5 . . ?
C44 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44 C47B H47D 109.5 . . ?
C44 C47B H47E 109.5 . . ?
C44 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C44 C45B H45D 109.5 . . ?
C44 C45B H45E 109.5 . . ?
C44 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44 C46B H46D 109.5 . . ?
C44 C46B H46E 109.5 . . ?
C44 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 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
Br6 Al2 N10 N9 -158.9(3) . . . . ?
Br6 Al2 N10 B2 -9.7(5) . . . . ?
Br2 Al1 N4 N3 81.9(4) . . . . ?
Br2 Al1 N4 B1 -125.7(5) . . . . ?
Br3 Al1 N4 N3 -156.5(3) . . . . ?
Br3 Al1 N4 B1 -4.1(5) . . . . ?
Br5 Al2 N10 N9 78.9(3) . . . . ?
Br5 Al2 N10 B2 -131.9(4) . . . . ?
Br1 Al1 N4 N3 -42.2(4) . . . . ?
Br1 Al1 N4 B1 110.2(5) . . . . ?
Br4 Al2 N10 N9 -45.0(3) . . . . ?
Br4 Al2 N10 B2 104.2(5) . . . . ?
Al1 N4 N3 N2 156.6(4) . . . . ?
Al1 N4 B1 N1 -149.0(4) . . . . ?
Al1 N4 B1 C19 38.2(8) . . . . ?
Al2 N10 N9 N8 155.1(4) . . . . ?
Al2 N10 B2 N7 -146.4(4) . . . . ?
Al2 N10 B2 C48 42.6(8) . . . . ?
N11 C48 B2 N7 56.7(7) . . . . ?
N11 C48 B2 N10 -134.5(5) . . . . ?
N11 C49 C50 N12 -1.8(6) . . . . ?
N11 C49 C50 C52 178.9(5) . . . . ?
N7 N8 N9 N10 -0.4(6) . . . . ?
N7 C30 C31 C32 170.5(4) . . . . ?
N7 C30 C31 C40 -14.7(7) . . . . ?
N12 C48 B2 N7 -117.0(6) . . . . ?
N12 C48 B2 N10 51.7(7) . . . . ?
N1 N2 N3 N4 0.1(6) . . . . ?
N1 C1 C6 C5 -164.1(4) . . . . ?
N1 C1 C6 C7 17.0(8) . . . . ?
N1 C1 C2 C3 165.8(4) . . . . ?
N1 C1 C2 C11 -19.9(7) . . . . ?
N8 N7 C30 C35 -111.9(5) . . . . ?
N8 N7 C30 C31 73.1(6) . . . . ?
N8 N7 B2 N10 -4.4(5) . . . . ?
N8 N7 B2 C48 166.4(5) . . . . ?
N5 C19 B1 N1 60.6(8) . . . . ?
N5 C19 B1 N4 -128.4(6) . . . . ?
N2 N1 C1 C6 -109.9(5) . . . . ?
N2 N1 C1 C2 74.6(6) . . . . ?
N2 N1 B1 N4 -4.6(5) . . . . ?
N2 N1 B1 C19 167.9(5) . . . . ?
N9 N10 B2 N7 4.1(5) . . . . ?
N9 N10 B2 C48 -166.8(5) . . . . ?
N6 C19 B1 N1 -115.2(6) . . . . ?
N6 C19 B1 N4 55.7(8) . . . . ?
N6 C21 C20 N5 -0.3(7) . . . . ?
N6 C21 C20 C22 -179.4(6) . . . . ?
N3 N4 B1 N1 4.6(5) . . . . ?
N3 N4 B1 C19 -168.2(5) . . . . ?
C48 N11 C56 C58 101.5(5) . . . . ?
C48 N11 C56 C57 -130.3(5) . . . . ?
C48 N11 C49 C50 1.4(6) . . . . ?
C48 N11 C49 C51 178.4(5) . . . . ?
C48 N12 C50 C49 1.6(6) . . . . ?
C48 N12 C50 C52 -179.1(5) . . . . ?
C48 N12 C53 C54 118.8(5) . . . . ?
C48 N12 C53 C55 -114.3(6) . . . . ?
C1 N1 N2 N3 -169.6(4) . . . . ?
C1 N1 B1 N4 166.6(5) . . . . ?
C1 N1 B1 C19 -20.9(9) . . . . ?
C1 C6 C5 C4 -3.9(8) . . . . ?
C1 C6 C7 C8 -114.4(6) . . . . ?
C1 C6 C7 C10 9.6(8) . . . . ?
C1 C6 C7 C9 126.8(6) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C11 C14 51.2(7) . . . . ?
C1 C2 C11 C13 -72.2(6) . . . . ?
C1 C2 C11 C12 170.9(5) . . . . ?
C35 C30 C31 C32 -4.5(7) . . . . ?
C35 C30 C31 C40 170.4(5) . . . . ?
C35 C34 C33 C32 -0.7(8) . . . . ?
C35 C34 C33 C44 177.9(5) . . . . ?
C56 N11 C48 N12 -176.2(4) . . . . ?
C56 N11 C48 B2 9.1(7) . . . . ?
C56 N11 C49 C50 177.0(4) . . . . ?
C56 N11 C49 C51 -6.0(8) . . . . ?
C30 N7 N8 N9 -171.0(4) . . . . ?
C30 N7 B2 N10 168.3(5) . . . . ?
C30 N7 B2 C48 -21.0(8) . . . . ?
C30 C35 C34 C33 -4.7(7) . . . . ?
C30 C35 C36 C39 -110.4(6) . . . . ?
C30 C35 C36 C38 15.1(7) . . . . ?
C30 C35 C36 C37 132.5(5) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C30 C31 C40 C43 47.4(7) . . . . ?
C30 C31 C40 C42 -76.0(6) . . . . ?
C30 C31 C40 C41 167.6(5) . . . . ?
C31 C32 C33 C34 3.9(8) . . . . ?
C31 C32 C33 C44 -174.7(5) . . . . ?
C6 C1 C2 C3 -9.5(7) . . . . ?
C6 C1 C2 C11 164.8(5) . . . . ?
C6 C5 C4 C3 -4.8(8) . . . . ?
C6 C5 C4 C15 176.2(5) . . . . ?
C2 C1 C6 C5 11.3(7) . . . . ?
C2 C1 C6 C7 -167.7(5) . . . . ?
C2 C3 C4 C5 6.8(8) . . . . ?
C2 C3 C4 C15 -174.2(5) . . . . ?
C32 C31 C40 C43 -137.8(5) . . . . ?
C32 C31 C40 C42 98.8(6) . . . . ?
C32 C31 C40 C41 -17.5(7) . . . . ?
C32 C33 C44 C45A -53.5(9) . . . . ?
C32 C33 C44 C47A 58.9(8) . . . . ?
C32 C33 C44 C46A 178.9(9) . . . . ?
C32 C33 C44 C47B 111.3(10) . . . . ?
C32 C33 C44 C45B -20.6(15) . . . . ?
C32 C33 C44 C46B -135.6(9) . . . . ?
C49 N11 C48 N12 -0.3(5) . . . . ?
C49 N11 C48 B2 -175.1(5) . . . . ?
C49 N11 C56 C58 -73.6(6) . . . . ?
C49 N11 C56 C57 54.6(6) . . . . ?
C3 C2 C11 C14 -134.5(5) . . . . ?
C3 C2 C11 C13 102.1(5) . . . . ?
C3 C2 C11 C12 -14.8(6) . . . . ?
C3 C4 C15 C17 -61.6(7) . . . . ?
C3 C4 C15 C16 58.4(7) . . . . ?
C3 C4 C15 C18 177.3(6) . . . . ?
C50 N12 C48 N11 -0.8(5) . . . . ?
C50 N12 C48 B2 174.0(4) . . . . ?
C50 N12 C53 C54 -61.3(7) . . . . ?
C50 N12 C53 C55 65.6(7) . . . . ?
C34 C35 C30 N7 -167.6(4) . . . . ?
C34 C35 C30 C31 7.3(7) . . . . ?
C34 C35 C36 C39 70.5(5) . . . . ?
C34 C35 C36 C38 -164.1(5) . . . . ?
C34 C35 C36 C37 -46.7(6) . . . . ?
C34 C33 C44 C45A 128.0(8) . . . . ?
C34 C33 C44 C47A -119.7(7) . . . . ?
C34 C33 C44 C46A 0.4(10) . . . . ?
C34 C33 C44 C47B -67.2(11) . . . . ?
C34 C33 C44 C45B 160.9(13) . . . . ?
C34 C33 C44 C46B 45.8(10) . . . . ?
C19 N5 C27 C28 -122.6(5) . . . . ?
C19 N5 C27 C29 108.1(6) . . . . ?
C19 N5 C20 C21 0.1(6) . . . . ?
C19 N5 C20 C22 179.2(6) . . . . ?
C19 N6 C21 C20 0.5(7) . . . . ?
C19 N6 C21 C23 -177.0(7) . . . . ?
C19 N6 C24 C25 119.1(6) . . . . ?
C19 N6 C24 C26 -112.4(6) . . . . ?
C11 C2 C3 C4 -174.6(5) . . . . ?
C36 C35 C30 N7 13.2(7) . . . . ?
C36 C35 C30 C31 -171.8(5) . . . . ?
C36 C35 C34 C33 174.5(5) . . . . ?
C5 C6 C7 C8 66.6(6) . . . . ?
C5 C6 C7 C10 -169.4(5) . . . . ?
C5 C6 C7 C9 -52.2(6) . . . . ?
C5 C4 C15 C17 117.3(6) . . . . ?
C5 C4 C15 C16 -122.6(6) . . . . ?
C5 C4 C15 C18 -3.7(8) . . . . ?
C7 C6 C5 C4 175.2(5) . . . . ?
C40 C31 C32 C33 -176.6(5) . . . . ?
C53 N12 C48 N11 179.1(4) . . . . ?
C53 N12 C48 B2 -6.1(7) . . . . ?
C53 N12 C50 C49 -178.3(5) . . . . ?
C53 N12 C50 C52 1.0(8) . . . . ?
C27 N5 C19 N6 -177.3(5) . . . . ?
C27 N5 C19 B1 6.2(8) . . . . ?
C27 N5 C20 C21 177.5(5) . . . . ?
C27 N5 C20 C22 -3.4(9) . . . . ?
C21 N6 C19 N5 -0.4(6) . . . . ?
C21 N6 C19 B1 176.2(5) . . . . ?
C21 N6 C24 C25 -64.9(8) . . . . ?
C21 N6 C24 C26 63.6(8) . . . . ?
C20 N5 C19 N6 0.2(6) . . . . ?
C20 N5 C19 B1 -176.3(5) . . . . ?
C20 N5 C27 C28 60.3(7) . . . . ?
C20 N5 C27 C29 -69.0(7) . . . . ?
C51 C49 C50 N12 -178.7(5) . . . . ?
C51 C49 C50 C52 2.0(10) . . . . ?
C24 N6 C19 N5 176.2(5) . . . . ?
C24 N6 C19 B1 -7.3(8) . . . . ?
C24 N6 C21 C20 -176.1(6) . . . . ?
C24 N6 C21 C23 6.4(11) . . . . ?
B2 N7 N8 N9 3.1(5) . . . . ?
B2 N7 C30 C35 76.0(7) . . . . ?
B2 N7 C30 C31 -99.0(6) . . . . ?
B2 N10 N9 N8 -2.5(6) . . . . ?
B1 N1 N2 N3 3.0(6) . . . . ?
B1 N1 C1 C6 79.6(7) . . . . ?
B1 N1 C1 C2 -95.8(6) . . . . ?
B1 N4 N3 N2 -3.2(6) . . . . ?
C23 C21 C20 N5 177.2(7) . . . . ?
C23 C21 C20 C22 -1.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.618


####################################################################### 
# 
# 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_klb-118
_database_code_depnum_ccdc_archive 'CCDC 2109192'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Al Br4), 2(C29 H49 B N3)'
_chemical_formula_sum            'C58 H98 Al2 B2 Br8 N6'
_chemical_formula_weight         1594.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBN
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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                   9.5926(2)
_cell_length_b                   18.3489(5)
_cell_length_c                   22.4133(7)
_cell_angle_alpha                109.017(3)
_cell_angle_beta                 98.006(2)
_cell_angle_gamma                96.256(2)
_cell_volume                     3642.84(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11681
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.4680
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    5.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40257
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  76.00   1.00    0.36    --   48.45-129.00 -13.00   38
  2  ω     43.00 101.00   1.00    0.36    --   48.45-141.00 174.00   58
  3  ω    -27.00  27.00   1.00    0.36    --  -48.45  19.00 -30.00   54
  4  ω    -83.00 -22.00   1.00    0.36    --  -48.45 129.00  60.00   61
  5  ω    -91.00 -66.00   1.00    0.36    --  -48.45 141.00-127.00   25
  6  ω     26.00 121.00   1.00    0.36    --   48.45  77.00 150.00   95
  7  ω    -98.00 -71.00   1.00    0.36    --  -48.45-129.00 -13.00   27
  8  ω   -106.00 -64.00   1.00    0.36    --  -48.45-141.00 174.00   42
  9  ω    -76.00 -51.00   1.00    2.96    --  -86.25 129.00  60.00   25
 10  ω    -76.00 -21.00   1.00    2.96    --  -86.25 141.00-127.00   55
 11  ω   -159.00 -73.00   1.00    2.96    --  -86.25 -38.00-150.00   86
 12  ω   -139.00-114.00   1.00    2.96    --  -86.25-129.00 -13.00   25
 13  ω    -88.00 -63.00   1.00    2.96    --  -86.25-141.00 174.00   25
 14  ω   -142.00-117.00   1.00    2.96    --  -86.25-141.00 174.00   25
 15  ω    102.00 178.00   1.00    2.96    --  106.49  38.00 -30.00   76
 16  ω    113.00 178.00   1.00    2.96    --  106.49   0.00-120.00   65
 17  ω     95.00 178.00   1.00    2.96    --  106.49  38.00  30.00   83
 18  ω     93.00 160.00   1.00    2.96    --  106.49 129.00  60.00   67
 19  ω     84.00 171.00   1.00    2.96    --  106.49 141.00-127.00   87
 20  ω     95.00 178.00   1.00    2.96    --  106.49 125.00-150.00   83
 21  ω     45.00 100.00   1.00    2.96    --  106.49   0.00-120.00   55
 22  ω     35.00 105.00   1.00    2.96    --  106.49 -77.00-150.00   70
 23  ω     86.00 114.00   1.00    2.96    --  106.49-129.00 -13.00   28
 24  ω     34.00  66.00   1.00    2.96    --  106.49 -57.00 120.00   32
 25  ω     34.00 107.00   1.00    2.96    --  106.49-104.00   9.40   73
 26  ω     97.00 122.00   1.00    2.96    --  106.49-141.00 174.00   25
 27  ω     35.00  95.00   1.00    2.96    --  106.49 -77.00  30.00   60
 28  ω     34.00  66.00   1.00    2.96    --  106.49 -57.00-120.00   32
 29  ω     36.00 106.00   1.00    2.96    --  106.49 -99.00-150.00   70
 30  ω     38.00 107.00   1.00    2.96    --  106.49-109.00-154.07   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307896000
_diffrn_orient_matrix_UB_12      0.0621879000
_diffrn_orient_matrix_UB_13      0.0678669000
_diffrn_orient_matrix_UB_21      0.0240065000
_diffrn_orient_matrix_UB_22      -0.0638244000
_diffrn_orient_matrix_UB_23      0.0292929000
_diffrn_orient_matrix_UB_31      0.1597265000
_diffrn_orient_matrix_UB_32      0.0128862000
_diffrn_orient_matrix_UB_33      -0.0033191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9524
_reflns_number_total             12851
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12851
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+3.2147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br6A-Al2 = Br6B-Al2
 2.28 with sigma of 0.02
 C41B-C40B = C43-C40B
 1.52 with sigma of 0.02
 C31-C40 = C31-C40B
 1.53 with sigma of 0.02
 C43-C40 = C41B-C40B
 1.53 with sigma of 0.02
 C43-C40 = C41B-C40B = C40B-C43B = C40-C41 = C40B-C42B = C40-C42
 1.53 with sigma of 0.02
 C42B-B2 = C42-B2
 1.56 with sigma of 0.02
 C43-C41
 2.48 with sigma of 0.02
 C43B-C42B
 2.49 with sigma of 0.02
 C41B-C42B
 2.49 with sigma of 0.02
 C41B-C43B
 2.48 with sigma of 0.02
 C43-C42
 2.49 with sigma of 0.02
 C30-C42
 2.92 with sigma of 0.02
 C45-C44 = C45B-C44 = C46-C44 = C46B-C44 = C47-C44 = C47B-C44
 1.53 with sigma of 0.02
 H39C-H4
 2 with sigma of 0.02
 H1-H9A
 2.2 with sigma of 0.02
 C42-C40B \\sim C42B-C40B
 with sigma of 0.02
 C42-B2 \\sim C42B-B2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C42 \\sim C42B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Br6B \\sim Br6A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C41B \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C42B \\sim C42 \\sim C43 \\sim C41B \\sim C40 \\sim C40B: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C42B \\sim C42 \\sim C40 \\sim C40B \\sim C43B \\sim C43 \\sim C41B \\sim C41:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C45B \\sim C44 \\sim C47B \\sim C47 \\sim C46B \\sim C46: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C42B) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Br6A) \\sim Ueq, Uanis(Br6B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C41B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C41B) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(C41B) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C43B)
\\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C45B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C40B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42B)=Sof(H42C)=
 Sof(H42D)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C40)=
 Sof(C41)=Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(1)
 Sof(Br6B)=1-FVAR(2)
 Sof(Br6A)=FVAR(2)
 Sof(C45B)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(3)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47B)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C45)=Sof(H45D)=Sof(H45E)=Sof(H45F)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C27(H27), C51(H51), C54(H54)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C42(H42A,H42B), C42B(H42C,H42D)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C3(H3), N4(H4), C32(H32), C34(H34)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C9(H9A,H9B,
 H9C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C28(H28A,
 H28B,H28C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C41B(H41A,H41B,H41C),
 C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C43(H43A,H43B,H43C), C43B(H43D,H43E,H43F),
 C41(H41D,H41E,H41F), C46(H46A,H46B,H46C), C45B(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C47B(H47D,H47E,H47F), C45(H45D,H45E,H45F), C46B(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br -0.10262(9) 0.42143(4) 0.81405(4) 0.0766(2) Uani 1 1 d . . . . .
Br2 Br -0.17842(9) 0.38080(6) 0.96023(4) 0.0853(3) Uani 1 1 d . . . . .
Br3 Br -0.31611(7) 0.23047(4) 0.79401(3) 0.06413(19) Uani 1 1 d . . . . .
Br4 Br 0.07350(6) 0.27381(4) 0.86848(3) 0.05641(18) Uani 1 1 d . . . . .
Al1 Al -0.13164(16) 0.32713(9) 0.85930(8) 0.0451(3) Uani 1 1 d . . . . .
Br5 Br 0.24316(10) 0.91850(6) 0.91296(4) 0.0893(3) Uani 1 1 d . . . . .
Br6A Br 0.3756(12) 0.72193(19) 0.8790(2) 0.0790(14) Uani 0.71(3) 1 d D U P A 1
Br7 Br 0.54344(8) 0.87401(5) 0.82645(5) 0.0833(3) Uani 1 1 d . . . . .
Br8 Br 0.17253(10) 0.77299(4) 0.74532(4) 0.0819(3) Uani 1 1 d . . . . .
Al2 Al 0.32940(19) 0.82177(9) 0.84203(9) 0.0526(4) Uani 1 1 d D . . . .
N1 N 0.2117(4) 0.1157(2) 0.73411(17) 0.0342(8) Uani 1 1 d . . . . .
H1 H 0.206876 0.164237 0.756837 0.041 Uiso 1 1 calc DR U . . .
N2 N 0.0466(4) 0.0651(3) 0.8534(2) 0.0427(9) Uani 1 1 d . . . . .
N3 N 0.2686(4) 0.1184(2) 0.88870(19) 0.0381(8) Uani 1 1 d . . . . .
C12 C 0.2213(6) -0.0236(3) 0.7250(2) 0.0423(11) Uani 1 1 d . . . . .
H12A H 0.265136 -0.047353 0.755242 0.051 Uiso 1 1 calc R U . . .
H12B H 0.126689 -0.055478 0.703098 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3160(5) -0.0251(3) 0.6747(2) 0.0369(10) Uani 1 1 d . . . . .
C13 C 0.4716(5) 0.0067(3) 0.7098(3) 0.0459(11) Uani 1 1 d . . . . .
H13A H 0.478964 0.060964 0.738123 0.069 Uiso 1 1 calc R U . . .
H13B H 0.533658 0.004449 0.678212 0.069 Uiso 1 1 calc R U . . .
H13C H 0.501316 -0.025156 0.735385 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3075(6) -0.1101(3) 0.6318(3) 0.0498(13) Uani 1 1 d . . . . .
H14A H 0.325762 -0.142067 0.658724 0.075 Uiso 1 1 calc R U . . .
H14B H 0.379181 -0.113403 0.604294 0.075 Uiso 1 1 calc R U . . .
H14C H 0.212178 -0.129398 0.605044 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2728(4) 0.0275(3) 0.6375(2) 0.0326(9) Uani 1 1 d . . . . .
C1 C 0.2300(4) 0.0991(3) 0.6686(2) 0.0330(9) Uani 1 1 d . . . . .
C6 C 0.2026(5) 0.1509(3) 0.6356(2) 0.0354(9) Uani 1 1 d . . . . .
C5 C 0.2147(5) 0.1274(3) 0.5712(2) 0.0358(9) Uani 1 1 d . . . . .
H5 H 0.197305 0.162284 0.548710 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2508(4) 0.0559(3) 0.5380(2) 0.0364(10) Uani 1 1 d . . . . .
C3 C 0.2813(4) 0.0074(3) 0.5726(2) 0.0338(9) Uani 1 1 d . . . . .
H3 H 0.309004 -0.041248 0.551399 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1548(5) 0.2307(3) 0.6661(2) 0.0390(10) Uani 1 1 d . . . . .
C10 C 0.0096(5) 0.2190(3) 0.6862(3) 0.0455(11) Uani 1 1 d . . . . .
H10A H -0.063364 0.190258 0.647939 0.068 Uiso 1 1 calc R U . . .
H10B H -0.015800 0.270013 0.707989 0.068 Uiso 1 1 calc R U . . .
H10C H 0.015480 0.189166 0.715367 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2696(6) 0.2850(3) 0.7243(3) 0.0505(12) Uani 1 1 d . . . . .
H9A H 0.334218 0.253700 0.738618 0.076 Uiso 1 1 calc DR U . . .
H9B H 0.222677 0.311747 0.759479 0.076 Uiso 1 1 calc R U . . .
H9C H 0.324224 0.323856 0.711394 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1373(7) 0.2757(3) 0.6196(3) 0.0570(14) Uani 1 1 d . . . . .
H8A H 0.227710 0.284211 0.605295 0.085 Uiso 1 1 calc R U . . .
H8B H 0.110032 0.326267 0.641373 0.085 Uiso 1 1 calc R U . . .
H8C H 0.062840 0.245479 0.582358 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2509(5) 0.0329(3) 0.4662(2) 0.0399(10) Uani 1 1 d . . . . .
C17 C 0.3550(6) 0.0939(3) 0.4540(3) 0.0495(12) Uani 1 1 d . . . . .
H17A H 0.328532 0.145673 0.471923 0.074 Uiso 1 1 calc R U . . .
H17B H 0.350778 0.080672 0.407724 0.074 Uiso 1 1 calc R U . . .
H17C H 0.452202 0.094315 0.474755 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0995(6) 0.0306(4) 0.4320(3) 0.0597(15) Uani 1 1 d . . . . .
H16A H 0.032896 -0.008584 0.439422 0.090 Uiso 1 1 calc R U . . .
H16B H 0.097639 0.016876 0.385768 0.090 Uiso 1 1 calc R U . . .
H16C H 0.071150 0.082061 0.448905 0.090 Uiso 1 1 calc R U . . .
C18 C 0.2949(7) -0.0471(3) 0.4369(3) 0.0537(13) Uani 1 1 d . . . . .
H18A H 0.392990 -0.045919 0.456998 0.081 Uiso 1 1 calc R U . . .
H18B H 0.289221 -0.059287 0.390616 0.081 Uiso 1 1 calc R U . . .
H18C H 0.230563 -0.087132 0.444440 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1695(5) 0.0834(3) 0.8348(2) 0.0385(10) Uani 1 1 d . . . . .
C21 C 0.2068(6) 0.1221(3) 0.9424(2) 0.0483(12) Uani 1 1 d . . . . .
C20 C 0.0687(6) 0.0895(3) 0.9198(3) 0.0490(12) Uani 1 1 d . . . . .
C22 C 0.4182(5) 0.1487(3) 0.8872(3) 0.0455(11) Uani 1 1 d . . . . .
H22 H 0.423207 0.140944 0.841303 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4552(7) 0.2357(4) 0.9239(3) 0.0602(15) Uani 1 1 d . . . . .
H23A H 0.379834 0.261918 0.910070 0.090 Uiso 1 1 calc R U . . .
H23B H 0.546100 0.256167 0.915382 0.090 Uiso 1 1 calc R U . . .
H23C H 0.463480 0.245280 0.969990 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5224(6) 0.1031(4) 0.9093(4) 0.0715(19) Uani 1 1 d . . . . .
H24A H 0.531197 0.115437 0.955720 0.107 Uiso 1 1 calc R U . . .
H24B H 0.615759 0.117181 0.899356 0.107 Uiso 1 1 calc R U . . .
H24C H 0.488155 0.047090 0.887118 0.107 Uiso 1 1 calc R U . . .
C27 C -0.0913(6) 0.0230(4) 0.8112(3) 0.0551(14) Uani 1 1 d . . . . .
H27 H -0.166960 0.037835 0.837295 0.066 Uiso 1 1 calc R U . . .
C29 C -0.1250(6) 0.0470(4) 0.7541(3) 0.0656(16) Uani 1 1 d . . . . .
H29A H -0.065192 0.024773 0.722936 0.098 Uiso 1 1 calc R U . . .
H29B H -0.106167 0.104172 0.767522 0.098 Uiso 1 1 calc R U . . .
H29C H -0.225827 0.027966 0.734255 0.098 Uiso 1 1 calc R U . . .
C28 C -0.0973(7) -0.0651(4) 0.7948(4) 0.0724(19) Uani 1 1 d . . . . .
H28A H -0.190895 -0.092492 0.768970 0.109 Uiso 1 1 calc R U . . .
H28B H -0.082413 -0.077090 0.834526 0.109 Uiso 1 1 calc R U . . .
H28C H -0.022523 -0.082282 0.770348 0.109 Uiso 1 1 calc R U . . .
C25 C 0.2882(8) 0.1537(5) 1.0103(3) 0.0720(18) Uani 1 1 d . . . . .
H25A H 0.366701 0.124647 1.014287 0.108 Uiso 1 1 calc R U . . .
H25B H 0.224067 0.148066 1.039491 0.108 Uiso 1 1 calc R U . . .
H25C H 0.326834 0.209138 1.021342 0.108 Uiso 1 1 calc R U . . .
C26 C -0.0464(7) 0.0792(5) 0.9561(4) 0.078(2) Uani 1 1 d . . . . .
H26A H -0.114845 0.114167 0.952537 0.117 Uiso 1 1 calc R U . . .
H26B H -0.004446 0.091660 1.001453 0.117 Uiso 1 1 calc R U . . .
H26C H -0.095693 0.024880 0.938322 0.117 Uiso 1 1 calc R U . . .
B1 B 0.2015(5) 0.0612(3) 0.7634(3) 0.0378(11) Uani 1 1 d . . . . .
N4 N 0.5471(4) 0.4622(3) 0.6873(2) 0.0456(10) Uani 1 1 d . . . . .
H4 H 0.622205 0.442384 0.698054 0.055 Uiso 1 1 calc DR U . . .
N6 N 0.7270(5) 0.6022(3) 0.8250(2) 0.0494(10) Uani 1 1 d . . . . .
N5 N 0.5676(5) 0.5376(2) 0.8560(2) 0.0459(10) Uani 1 1 d . . . . .
C40B C 0.3217(12) 0.5387(7) 0.6508(6) 0.0573(11) Uani 0.526(7) 1 d D U P B 2
C41B C 0.1664(9) 0.5444(7) 0.6334(6) 0.0580(12) Uani 0.526(7) 1 d D U P B 2
H41A H 0.141266 0.533432 0.587102 0.087 Uiso 0.526(7) 1 calc R U P B 2
H41B H 0.150173 0.597135 0.656725 0.087 Uiso 0.526(7) 1 calc R U P B 2
H41C H 0.106899 0.506204 0.645193 0.087 Uiso 0.526(7) 1 calc R U P B 2
C31 C 0.3563(5) 0.4623(3) 0.6044(3) 0.0481(12) Uani 1 1 d D . . . .
C32 C 0.2773(6) 0.4270(4) 0.5421(3) 0.0566(14) Uani 1 1 d . . . . .
H32 H 0.194714 0.447143 0.530325 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3136(7) 0.3648(4) 0.4972(3) 0.0565(14) Uani 1 1 d . . . . .
C34 C 0.4344(6) 0.3364(3) 0.5155(3) 0.0494(12) Uani 1 1 d . . . . .
H34 H 0.461374 0.293562 0.484648 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5190(5) 0.3677(3) 0.5772(3) 0.0446(11) Uani 1 1 d . . . . .
C30 C 0.4738(5) 0.4294(3) 0.6216(2) 0.0411(10) Uani 1 1 d D . . . .
C44 C 0.2144(8) 0.3265(4) 0.4302(3) 0.0784(19) Uani 1 1 d D U . . .
C36 C 0.6529(5) 0.3330(3) 0.5931(3) 0.0471(12) Uani 1 1 d . . . . .
C39 C 0.7875(6) 0.3962(4) 0.6175(4) 0.0637(17) Uani 1 1 d . . . . .
H39A H 0.823877 0.403590 0.580767 0.096 Uiso 1 1 calc R U . . .
H39B H 0.860643 0.379637 0.643024 0.096 Uiso 1 1 calc R U . . .
H39C H 0.763427 0.445461 0.644169 0.096 Uiso 1 1 calc DR U . . .
C37 C 0.6835(7) 0.2712(4) 0.5334(3) 0.0642(16) Uani 1 1 d . . . . .
H37A H 0.599486 0.230233 0.514028 0.096 Uiso 1 1 calc R U . . .
H37B H 0.765178 0.248076 0.545867 0.096 Uiso 1 1 calc R U . . .
H37C H 0.705314 0.295762 0.502261 0.096 Uiso 1 1 calc R U . . .
C38 C 0.6319(6) 0.2913(4) 0.6413(3) 0.0585(14) Uani 1 1 d . . . . .
H38A H 0.616566 0.328933 0.681408 0.088 Uiso 1 1 calc R U . . .
H38B H 0.717092 0.268642 0.650106 0.088 Uiso 1 1 calc R U . . .
H38C H 0.548738 0.249588 0.623298 0.088 Uiso 1 1 calc R U . . .
C48 C 0.6032(6) 0.5523(3) 0.8041(3) 0.0473(12) Uani 1 1 d . . . . .
C49 C 0.7700(7) 0.6197(3) 0.8904(3) 0.0531(13) Uani 1 1 d . . . . .
C50 C 0.6693(7) 0.5791(3) 0.9095(3) 0.0510(13) Uani 1 1 d . . . . .
C51 C 0.7996(8) 0.6342(4) 0.7818(3) 0.0617(16) Uani 1 1 d . . . . .
H51 H 0.740422 0.609413 0.737742 0.074 Uiso 1 1 calc R U . . .
C52 C 0.9447(8) 0.6109(4) 0.7779(4) 0.0672(17) Uani 1 1 d . . . . .
H52A H 0.983098 0.625783 0.744409 0.101 Uiso 1 1 calc R U . . .
H52B H 0.936610 0.554272 0.767352 0.101 Uiso 1 1 calc R U . . .
H52C H 1.008987 0.637653 0.819309 0.101 Uiso 1 1 calc R U . . .
C53 C 0.8001(12) 0.7217(5) 0.8007(5) 0.095(3) Uani 1 1 d . . . . .
H53A H 0.863199 0.748850 0.842362 0.143 Uiso 1 1 calc R U . . .
H53B H 0.703033 0.732527 0.803693 0.143 Uiso 1 1 calc R U . . .
H53C H 0.834514 0.740235 0.768122 0.143 Uiso 1 1 calc R U . . .
C54 C 0.4381(6) 0.4826(3) 0.8518(3) 0.0539(13) Uani 1 1 d . . . . .
H54 H 0.390968 0.461397 0.805532 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3303(9) 0.5220(4) 0.8881(5) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.245477 0.483467 0.881836 0.124 Uiso 1 1 calc R U . . .
H55B H 0.303189 0.563192 0.872049 0.124 Uiso 1 1 calc R U . . .
H55C H 0.372010 0.545118 0.933917 0.124 Uiso 1 1 calc R U . . .
C56 C 0.4755(7) 0.4136(3) 0.8687(3) 0.0625(15) Uani 1 1 d . . . . .
H56A H 0.528246 0.431562 0.912961 0.094 Uiso 1 1 calc R U . . .
H56B H 0.534878 0.386079 0.839430 0.094 Uiso 1 1 calc R U . . .
H56C H 0.387863 0.378128 0.864663 0.094 Uiso 1 1 calc R U . . .
C57 C 0.9071(8) 0.6705(4) 0.9294(4) 0.0726(18) Uani 1 1 d . . . . .
H57A H 0.986836 0.642345 0.919351 0.109 Uiso 1 1 calc R U . . .
H57B H 0.904138 0.683748 0.975190 0.109 Uiso 1 1 calc R U . . .
H57C H 0.919981 0.718468 0.919136 0.109 Uiso 1 1 calc R U . . .
C58 C 0.6679(9) 0.5766(4) 0.9754(3) 0.0693(18) Uani 1 1 d . . . . .
H58A H 0.573609 0.583586 0.986198 0.104 Uiso 1 1 calc R U . . .
H58B H 0.740361 0.618587 1.006476 0.104 Uiso 1 1 calc R U . . .
H58C H 0.689012 0.526006 0.976665 0.104 Uiso 1 1 calc R U . . .
B2 B 0.5107(9) 0.5207(5) 0.7337(3) 0.0649(19) Uani 1 1 d D . . . .
C42 C 0.3451(11) 0.5324(7) 0.7157(5) 0.0572(11) Uani 0.474(7) 1 d D U P B 1
H42A H 0.280348 0.490877 0.722195 0.069 Uiso 0.474(7) 1 calc R U P B 1
H42B H 0.330755 0.583390 0.745145 0.069 Uiso 0.474(7) 1 calc R U P B 1
C42B C 0.4335(11) 0.5814(6) 0.7135(5) 0.0577(11) Uani 0.526(7) 1 d D U P B 2
H42C H 0.504063 0.619779 0.706325 0.069 Uiso 0.526(7) 1 calc R U P B 2
H42D H 0.385285 0.609979 0.748177 0.069 Uiso 0.526(7) 1 calc R U P B 2
Br6B Br 0.322(3) 0.7313(8) 0.8912(9) 0.087(3) Uani 0.29(3) 1 d D U P A 2
C43 C 0.2489(13) 0.5884(7) 0.6280(6) 0.0594(12) Uani 0.474(7) 1 d D U P B 1
H43A H 0.153712 0.565665 0.601782 0.089 Uiso 0.474(7) 1 calc R U P B 1
H43B H 0.311225 0.605034 0.602079 0.089 Uiso 0.474(7) 1 calc R U P B 1
H43C H 0.241834 0.633613 0.664975 0.089 Uiso 0.474(7) 1 calc R U P B 1
C40 C 0.3088(16) 0.5296(8) 0.6506(7) 0.0574(11) Uani 0.474(7) 1 d D U P B 1
C43B C 0.4076(11) 0.6049(6) 0.6325(6) 0.066(3) Uani 0.526(7) 1 d D U P B 2
H43D H 0.368464 0.600133 0.588383 0.099 Uiso 0.526(7) 1 calc R U P B 2
H43E H 0.508481 0.599031 0.635923 0.099 Uiso 0.526(7) 1 calc R U P B 2
H43F H 0.399010 0.656351 0.661972 0.099 Uiso 0.526(7) 1 calc R U P B 2
C41 C 0.2079(15) 0.5032(9) 0.6920(8) 0.079(4) Uani 0.474(7) 1 d D U P B 1
H41D H 0.256523 0.472985 0.714789 0.118 Uiso 0.474(7) 1 calc R U P B 1
H41E H 0.120140 0.470749 0.663789 0.118 Uiso 0.474(7) 1 calc R U P B 1
H41F H 0.184167 0.549430 0.723209 0.118 Uiso 0.474(7) 1 calc R U P B 1
C46 C 0.313(5) 0.280(3) 0.387(2) 0.086(7) Uani 0.30(5) 1 d D U P C 1
H46A H 0.371813 0.314871 0.372465 0.130 Uiso 0.30(5) 1 calc R U P C 1
H46B H 0.254017 0.237775 0.350120 0.130 Uiso 0.30(5) 1 calc R U P C 1
H46C H 0.374988 0.256766 0.412417 0.130 Uiso 0.30(5) 1 calc R U P C 1
C45B C 0.201(3) 0.3930(11) 0.4028(10) 0.081(4) Uani 0.70(5) 1 d D U P C 2
H45A H 0.164836 0.435237 0.432859 0.121 Uiso 0.70(5) 1 calc R U P C 2
H45B H 0.135353 0.372926 0.361425 0.121 Uiso 0.70(5) 1 calc R U P C 2
H45C H 0.295324 0.413033 0.396886 0.121 Uiso 0.70(5) 1 calc R U P C 2
C47 C 0.0627(17) 0.2987(16) 0.4414(9) 0.091(5) Uani 0.70(5) 1 d D U P C 2
H47A H 0.067195 0.255854 0.458287 0.137 Uiso 0.70(5) 1 calc R U P C 2
H47B H -0.005201 0.280458 0.400523 0.137 Uiso 0.70(5) 1 calc R U P C 2
H47C H 0.031307 0.342350 0.472204 0.137 Uiso 0.70(5) 1 calc R U P C 2
C47B C 0.090(3) 0.269(3) 0.433(2) 0.081(7) Uani 0.30(5) 1 d D U P C 1
H47D H 0.127637 0.228778 0.447688 0.121 Uiso 0.30(5) 1 calc R U P C 1
H47E H 0.031893 0.243515 0.389620 0.121 Uiso 0.30(5) 1 calc R U P C 1
H47F H 0.031814 0.296443 0.462211 0.121 Uiso 0.30(5) 1 calc R U P C 1
C45 C 0.167(5) 0.380(3) 0.394(2) 0.072(7) Uani 0.30(5) 1 d D U P C 1
H45D H 0.111596 0.416131 0.418524 0.108 Uiso 0.30(5) 1 calc R U P C 1
H45E H 0.108456 0.347886 0.351867 0.108 Uiso 0.30(5) 1 calc R U P C 1
H45F H 0.251661 0.409313 0.387066 0.108 Uiso 0.30(5) 1 calc R U P C 1
C46B C 0.267(2) 0.2591(10) 0.3839(7) 0.080(4) Uani 0.70(5) 1 d D U P C 2
H46D H 0.361524 0.277621 0.376988 0.120 Uiso 0.70(5) 1 calc R U P C 2
H46E H 0.200250 0.238890 0.342783 0.120 Uiso 0.70(5) 1 calc R U P C 2
H46F H 0.274595 0.217408 0.401951 0.120 Uiso 0.70(5) 1 calc R U P C 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
Br1 Al1 2.2841(17) . ?
Br2 Al1 2.2838(17) . ?
Br3 Al1 2.3069(17) . ?
Br4 Al1 2.3044(16) . ?
Br5 Al2 2.2825(19) . ?
Br6A Al2 2.303(4) . ?
Br7 Al2 2.2903(18) . ?
Br8 Al2 2.302(2) . ?
Al2 Br6B 2.272(7) . ?
N1 H1 0.8800 . ?
N1 C1 1.439(6) . ?
N1 B1 1.365(7) . ?
N2 C19 1.348(6) . ?
N2 C20 1.385(7) . ?
N2 C27 1.481(7) . ?
N3 C19 1.348(7) . ?
N3 C21 1.399(6) . ?
N3 C22 1.490(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.538(6) . ?
C12 B1 1.561(7) . ?
C11 C13 1.540(7) . ?
C11 C14 1.529(7) . ?
C11 C2 1.521(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 C1 1.408(6) . ?
C2 C3 1.396(6) . ?
C1 C6 1.405(7) . ?
C6 C5 1.391(7) . ?
C6 C7 1.550(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(7) . ?
C4 C3 1.387(7) . ?
C4 C15 1.526(6) . ?
C3 H3 0.9500 . ?
C7 C10 1.536(7) . ?
C7 C9 1.556(8) . ?
C7 C8 1.529(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 C17 1.535(7) . ?
C15 C16 1.534(7) . ?
C15 C18 1.531(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 B1 1.601(7) . ?
C21 C20 1.346(8) . ?
C21 C25 1.502(8) . ?
C20 C26 1.492(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.513(8) . ?
C22 C24 1.503(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C29 1.491(10) . ?
C27 C28 1.529(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N4 H4 0.8800 . ?
N4 C30 1.437(7) . ?
N4 B2 1.346(8) . ?
N6 C48 1.341(8) . ?
N6 C49 1.386(7) . ?
N6 C51 1.494(7) . ?
N5 C48 1.356(7) . ?
N5 C50 1.373(8) . ?
N5 C54 1.485(8) . ?
C40B C41B 1.511(10) . ?
C40B C31 1.551(13) . ?
C40B C42B 1.556(13) . ?
C40B C43B 1.588(14) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C31 C32 1.397(9) . ?
C31 C30 1.402(7) . ?
C31 C40 1.493(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(9) . ?
C33 C34 1.387(8) . ?
C33 C44 1.557(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(8) . ?
C35 C30 1.396(7) . ?
C35 C36 1.544(7) . ?
C44 C46 1.566(19) . ?
C44 C45B 1.543(13) . ?
C44 C47 1.569(14) . ?
C44 C47B 1.525(19) . ?
C44 C45 1.533(19) . ?
C44 C46B 1.521(13) . ?
C36 C39 1.540(8) . ?
C36 C37 1.534(8) . ?
C36 C38 1.538(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 B2 1.585(9) . ?
C49 C50 1.356(8) . ?
C49 C57 1.497(10) . ?
C50 C58 1.493(8) . ?
C51 H51 1.0000 . ?
C51 C52 1.506(10) . ?
C51 C53 1.521(9) . ?
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 H54 1.0000 . ?
C54 C55 1.506(9) . ?
C54 C56 1.498(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
B2 C42 1.639(10) . ?
B2 C42B 1.553(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C40 1.435(14) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C40 1.471(12) . ?
C40 C41 1.572(15) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 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
Br1 Al1 Br3 108.19(7) . . ?
Br1 Al1 Br4 110.75(7) . . ?
Br2 Al1 Br1 109.74(7) . . ?
Br2 Al1 Br3 111.33(7) . . ?
Br2 Al1 Br4 107.60(7) . . ?
Br4 Al1 Br3 109.24(6) . . ?
Br5 Al2 Br6A 113.4(2) . . ?
Br5 Al2 Br7 108.43(7) . . ?
Br5 Al2 Br8 109.79(8) . . ?
Br7 Al2 Br6A 106.0(3) . . ?
Br7 Al2 Br8 108.94(8) . . ?
Br8 Al2 Br6A 110.14(12) . . ?
Br6B Al2 Br5 100.1(8) . . ?
Br6B Al2 Br7 119.9(7) . . ?
Br6B Al2 Br8 109.2(2) . . ?
C1 N1 H1 117.8 . . ?
B1 N1 H1 117.8 . . ?
B1 N1 C1 124.4(4) . . ?
C19 N2 C20 109.3(4) . . ?
C19 N2 C27 127.0(4) . . ?
C20 N2 C27 123.6(4) . . ?
C19 N3 C21 109.5(4) . . ?
C19 N3 C22 122.3(4) . . ?
C21 N3 C22 128.2(4) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 B1 112.0(4) . . ?
B1 C12 H12A 109.2 . . ?
B1 C12 H12B 109.2 . . ?
C12 C11 C13 108.6(4) . . ?
C14 C11 C12 108.1(4) . . ?
C14 C11 C13 108.2(4) . . ?
C2 C11 C12 110.7(4) . . ?
C2 C11 C13 107.7(4) . . ?
C2 C11 C14 113.3(4) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C2 C11 120.6(4) . . ?
C3 C2 C11 120.5(4) . . ?
C3 C2 C1 118.8(4) . . ?
C2 C1 N1 117.5(4) . . ?
C6 C1 N1 121.9(4) . . ?
C6 C1 C2 120.6(4) . . ?
C1 C6 C7 123.9(4) . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C7 118.5(4) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 C6 123.8(4) . . ?
C4 C5 H5 118.1 . . ?
C5 C4 C15 119.9(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C15 123.0(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C6 C7 C9 110.8(4) . . ?
C10 C7 C6 110.5(4) . . ?
C10 C7 C9 111.0(4) . . ?
C8 C7 C6 112.5(4) . . ?
C8 C7 C10 106.7(4) . . ?
C8 C7 C9 105.2(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C15 C17 109.6(4) . . ?
C4 C15 C16 108.2(4) . . ?
C4 C15 C18 113.5(4) . . ?
C16 C15 C17 109.3(5) . . ?
C18 C15 C17 107.8(4) . . ?
C18 C15 C16 108.4(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 B1 128.1(4) . . ?
N3 C19 N2 106.9(4) . . ?
N3 C19 B1 124.7(4) . . ?
N3 C21 C25 123.9(5) . . ?
C20 C21 N3 106.4(5) . . ?
C20 C21 C25 129.6(5) . . ?
N2 C20 C26 123.2(5) . . ?
C21 C20 N2 107.8(4) . . ?
C21 C20 C26 129.0(6) . . ?
N3 C22 H22 107.0 . . ?
N3 C22 C23 110.9(4) . . ?
N3 C22 C24 111.7(5) . . ?
C23 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C24 C22 C23 112.9(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C27 H27 106.4 . . ?
N2 C27 C29 113.1(5) . . ?
N2 C27 C28 109.9(5) . . ?
C29 C27 H27 106.4 . . ?
C29 C27 C28 114.0(6) . . ?
C28 C27 H27 106.4 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 B1 C12 118.0(4) . . ?
N1 B1 C19 121.1(4) . . ?
C12 B1 C19 120.9(4) . . ?
C30 N4 H4 117.2 . . ?
B2 N4 H4 117.2 . . ?
B2 N4 C30 125.5(5) . . ?
C48 N6 C49 109.9(4) . . ?
C48 N6 C51 122.6(5) . . ?
C49 N6 C51 127.5(5) . . ?
C48 N5 C50 109.8(5) . . ?
C48 N5 C54 122.6(5) . . ?
C50 N5 C54 127.6(4) . . ?
C41B C40B C31 110.2(9) . . ?
C41B C40B C42B 131.2(10) . . ?
C41B C40B C43B 105.1(9) . . ?
C31 C40B C42B 116.4(8) . . ?
C31 C40B C43B 103.1(9) . . ?
C42B C40B C43B 78.4(8) . . ?
C40B C41B H41A 109.5 . . ?
C40B C41B H41B 109.5 . . ?
C40B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C32 C31 C40B 120.9(6) . . ?
C32 C31 C30 117.6(5) . . ?
C32 C31 C40 119.6(7) . . ?
C30 C31 C40B 121.3(6) . . ?
C30 C31 C40 122.7(7) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 122.9(5) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 C44 119.3(6) . . ?
C34 C33 C44 123.1(6) . . ?
C33 C34 H34 118.4 . . ?
C33 C34 C35 123.3(6) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 119.8(5) . . ?
C30 C35 C34 116.6(5) . . ?
C30 C35 C36 123.6(5) . . ?
C31 C30 N4 117.0(5) . . ?
C35 C30 N4 121.1(4) . . ?
C35 C30 C31 121.9(5) . . ?
C33 C44 C46 103.3(19) . . ?
C33 C44 C47 107.6(8) . . ?
C45B C44 C33 105.6(9) . . ?
C45B C44 C47 107.5(12) . . ?
C47B C44 C33 110.9(16) . . ?
C47B C44 C46 108(2) . . ?
C47B C44 C45 113(2) . . ?
C45 C44 C33 118(2) . . ?
C45 C44 C46 102(3) . . ?
C46B C44 C33 114.5(8) . . ?
C46B C44 C45B 110.7(13) . . ?
C46B C44 C47 110.5(10) . . ?
C39 C36 C35 111.2(5) . . ?
C37 C36 C35 111.9(5) . . ?
C37 C36 C39 105.2(5) . . ?
C37 C36 C38 106.1(5) . . ?
C38 C36 C35 110.6(4) . . ?
C38 C36 C39 111.6(5) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C48 N5 106.5(5) . . ?
N6 C48 B2 127.1(5) . . ?
N5 C48 B2 126.4(6) . . ?
N6 C49 C57 124.6(5) . . ?
C50 C49 N6 106.7(5) . . ?
C50 C49 C57 128.5(6) . . ?
N5 C50 C58 125.2(5) . . ?
C49 C50 N5 107.1(5) . . ?
C49 C50 C58 127.6(6) . . ?
N6 C51 H51 106.7 . . ?
N6 C51 C52 111.6(5) . . ?
N6 C51 C53 110.6(5) . . ?
C52 C51 H51 106.7 . . ?
C52 C51 C53 114.1(7) . . ?
C53 C51 H51 106.7 . . ?
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 . . ?
N5 C54 H54 106.0 . . ?
N5 C54 C55 113.1(5) . . ?
N5 C54 C56 111.6(5) . . ?
C55 C54 H54 106.0 . . ?
C56 C54 H54 106.0 . . ?
C56 C54 C55 113.3(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 H57A 109.5 . . ?
C49 C57 H57B 109.5 . . ?
C49 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
C50 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N4 B2 C48 120.2(5) . . ?
N4 B2 C42 112.4(7) . . ?
N4 B2 C42B 117.9(7) . . ?
C48 B2 C42 124.6(6) . . ?
C42B B2 C48 115.4(6) . . ?
B2 C42 H42A 109.2 . . ?
B2 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C40 C42 B2 112.0(9) . . ?
C40 C42 H42A 109.2 . . ?
C40 C42 H42B 109.2 . . ?
C40B C42B H42C 109.8 . . ?
C40B C42B H42D 109.8 . . ?
B2 C42B C40B 109.5(8) . . ?
B2 C42B H42C 109.8 . . ?
B2 C42B H42D 109.8 . . ?
H42C C42B H42D 108.2 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
C31 C40 C41 112.6(10) . . ?
C42 C40 C31 112.3(9) . . ?
C42 C40 C43 127.6(11) . . ?
C42 C40 C41 52.2(9) . . ?
C43 C40 C31 119.7(11) . . ?
C43 C40 C41 109.0(10) . . ?
C40B C43B H43D 109.5 . . ?
C40B C43B H43E 109.5 . . ?
C40B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C40 C41 H41D 109.5 . . ?
C40 C41 H41E 109.5 . . ?
C40 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45B H45A 109.5 . . ?
C44 C45B H45B 109.5 . . ?
C44 C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C47B H47D 109.5 . . ?
C44 C47B H47E 109.5 . . ?
C44 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C44 C45 H45D 109.5 . . ?
C44 C45 H45E 109.5 . . ?
C44 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C44 C46B H46D 109.5 . . ?
C44 C46B H46E 109.5 . . ?
C44 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 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
N1 C1 C6 C5 -176.0(4) . . . . ?
N1 C1 C6 C7 1.7(6) . . . . ?
N2 C19 B1 N1 105.3(6) . . . . ?
N2 C19 B1 C12 -74.5(7) . . . . ?
N3 C19 B1 N1 -81.8(6) . . . . ?
N3 C19 B1 C12 98.4(6) . . . . ?
N3 C21 C20 N2 0.9(6) . . . . ?
N3 C21 C20 C26 -179.1(6) . . . . ?
C12 C11 C2 C1 37.7(6) . . . . ?
C12 C11 C2 C3 -145.4(4) . . . . ?
C11 C12 B1 N1 27.0(7) . . . . ?
C11 C12 B1 C19 -153.2(4) . . . . ?
C11 C2 C1 N1 -7.6(6) . . . . ?
C11 C2 C1 C6 174.2(4) . . . . ?
C11 C2 C3 C4 -176.2(4) . . . . ?
C13 C11 C2 C1 -80.9(5) . . . . ?
C13 C11 C2 C3 96.0(5) . . . . ?
C14 C11 C2 C1 159.4(4) . . . . ?
C14 C11 C2 C3 -23.7(6) . . . . ?
C2 C1 C6 C5 2.1(6) . . . . ?
C2 C1 C6 C7 179.9(4) . . . . ?
C1 N1 B1 C12 4.5(7) . . . . ?
C1 N1 B1 C19 -175.3(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C6 C5 C4 0.6(7) . . . . ?
C1 C6 C7 C10 -62.6(6) . . . . ?
C1 C6 C7 C9 60.8(6) . . . . ?
C1 C6 C7 C8 178.3(5) . . . . ?
C6 C5 C4 C3 -2.6(6) . . . . ?
C6 C5 C4 C15 175.6(4) . . . . ?
C5 C6 C7 C10 115.2(5) . . . . ?
C5 C6 C7 C9 -121.4(5) . . . . ?
C5 C6 C7 C8 -4.0(6) . . . . ?
C5 C4 C3 C2 1.8(6) . . . . ?
C5 C4 C15 C17 58.7(6) . . . . ?
C5 C4 C15 C16 -60.4(6) . . . . ?
C5 C4 C15 C18 179.2(4) . . . . ?
C3 C2 C1 N1 175.4(4) . . . . ?
C3 C2 C1 C6 -2.8(6) . . . . ?
C3 C4 C15 C17 -123.3(5) . . . . ?
C3 C4 C15 C16 117.6(5) . . . . ?
C3 C4 C15 C18 -2.8(6) . . . . ?
C7 C6 C5 C4 -177.3(4) . . . . ?
C15 C4 C3 C2 -176.2(4) . . . . ?
C19 N2 C20 C21 -0.9(6) . . . . ?
C19 N2 C20 C26 179.1(6) . . . . ?
C19 N2 C27 C29 -40.5(8) . . . . ?
C19 N2 C27 C28 88.1(7) . . . . ?
C19 N3 C21 C20 -0.6(6) . . . . ?
C19 N3 C21 C25 176.8(6) . . . . ?
C19 N3 C22 C23 120.0(5) . . . . ?
C19 N3 C22 C24 -113.0(6) . . . . ?
C21 N3 C19 N2 0.0(5) . . . . ?
C21 N3 C19 B1 -174.2(5) . . . . ?
C21 N3 C22 C23 -58.1(7) . . . . ?
C21 N3 C22 C24 68.8(7) . . . . ?
C20 N2 C19 N3 0.5(5) . . . . ?
C20 N2 C19 B1 174.5(5) . . . . ?
C20 N2 C27 C29 141.9(6) . . . . ?
C20 N2 C27 C28 -89.5(6) . . . . ?
C22 N3 C19 N2 -178.5(4) . . . . ?
C22 N3 C19 B1 7.3(7) . . . . ?
C22 N3 C21 C20 177.8(5) . . . . ?
C22 N3 C21 C25 -4.8(9) . . . . ?
C27 N2 C19 N3 -177.3(5) . . . . ?
C27 N2 C19 B1 -3.4(8) . . . . ?
C27 N2 C20 C21 177.0(5) . . . . ?
C27 N2 C20 C26 -3.0(9) . . . . ?
C25 C21 C20 N2 -176.3(6) . . . . ?
C25 C21 C20 C26 3.7(11) . . . . ?
B1 N1 C1 C2 -15.4(6) . . . . ?
B1 N1 C1 C6 162.8(4) . . . . ?
B1 C12 C11 C13 72.8(5) . . . . ?
B1 C12 C11 C14 -170.0(5) . . . . ?
B1 C12 C11 C2 -45.3(6) . . . . ?
N4 B2 C42 C40 -44.4(12) . . . . ?
N4 B2 C42B C40B 41.0(12) . . . . ?
N6 C48 B2 N4 79.9(8) . . . . ?
N6 C48 B2 C42 -120.7(8) . . . . ?
N6 C48 B2 C42B -71.1(9) . . . . ?
N6 C49 C50 N5 0.2(6) . . . . ?
N6 C49 C50 C58 178.4(6) . . . . ?
N5 C48 B2 N4 -104.5(8) . . . . ?
N5 C48 B2 C42 54.9(10) . . . . ?
N5 C48 B2 C42B 104.5(8) . . . . ?
C40B C31 C32 C33 172.5(7) . . . . ?
C40B C31 C30 N4 9.4(9) . . . . ?
C40B C31 C30 C35 -170.2(7) . . . . ?
C41B C40B C31 C32 26.8(12) . . . . ?
C41B C40B C31 C30 -157.9(8) . . . . ?
C41B C40B C42B B2 131.0(12) . . . . ?
C31 C40B C42B B2 -29.9(13) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C31 C32 C33 C44 176.6(6) . . . . ?
C32 C31 C30 N4 -175.1(5) . . . . ?
C32 C31 C30 C35 5.4(8) . . . . ?
C32 C31 C40 C42 148.6(9) . . . . ?
C32 C31 C40 C43 -38.3(15) . . . . ?
C32 C31 C40 C41 91.8(11) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C32 C33 C44 C46 162(2) . . . . ?
C32 C33 C44 C45B 56.6(13) . . . . ?
C32 C33 C44 C47 -58.0(14) . . . . ?
C32 C33 C44 C47B -82(2) . . . . ?
C32 C33 C44 C45 50(3) . . . . ?
C32 C33 C44 C46B 178.6(11) . . . . ?
C33 C34 C35 C30 1.6(8) . . . . ?
C33 C34 C35 C36 -179.2(5) . . . . ?
C34 C33 C44 C46 -22(2) . . . . ?
C34 C33 C44 C45B -127.1(12) . . . . ?
C34 C33 C44 C47 118.3(13) . . . . ?
C34 C33 C44 C47B 94(2) . . . . ?
C34 C33 C44 C45 -134(2) . . . . ?
C34 C33 C44 C46B -5.0(13) . . . . ?
C34 C35 C30 N4 175.8(5) . . . . ?
C34 C35 C30 C31 -4.6(7) . . . . ?
C34 C35 C36 C39 123.4(6) . . . . ?
C34 C35 C36 C37 6.1(7) . . . . ?
C34 C35 C36 C38 -112.0(6) . . . . ?
C30 N4 B2 C48 -178.9(5) . . . . ?
C30 N4 B2 C42 19.3(10) . . . . ?
C30 N4 B2 C42B -28.6(11) . . . . ?
C30 C31 C32 C33 -3.0(9) . . . . ?
C30 C31 C40 C42 -27.6(14) . . . . ?
C30 C31 C40 C43 145.4(10) . . . . ?
C30 C31 C40 C41 -84.5(13) . . . . ?
C30 C35 C36 C39 -57.4(7) . . . . ?
C30 C35 C36 C37 -174.8(5) . . . . ?
C30 C35 C36 C38 67.2(6) . . . . ?
C44 C33 C34 C35 -175.7(5) . . . . ?
C36 C35 C30 N4 -3.4(7) . . . . ?
C36 C35 C30 C31 176.2(5) . . . . ?
C48 N6 C49 C50 0.1(6) . . . . ?
C48 N6 C49 C57 176.8(6) . . . . ?
C48 N6 C51 C52 -118.4(6) . . . . ?
C48 N6 C51 C53 113.4(7) . . . . ?
C48 N5 C50 C49 -0.4(6) . . . . ?
C48 N5 C50 C58 -178.7(6) . . . . ?
C48 N5 C54 C55 -115.1(6) . . . . ?
C48 N5 C54 C56 115.7(6) . . . . ?
C48 B2 C42 C40 154.8(9) . . . . ?
C48 B2 C42B C40B -167.3(8) . . . . ?
C49 N6 C48 N5 -0.3(5) . . . . ?
C49 N6 C48 B2 176.0(5) . . . . ?
C49 N6 C51 C52 63.9(8) . . . . ?
C49 N6 C51 C53 -64.2(9) . . . . ?
C50 N5 C48 N6 0.5(5) . . . . ?
C50 N5 C48 B2 -175.9(5) . . . . ?
C50 N5 C54 C55 66.5(8) . . . . ?
C50 N5 C54 C56 -62.6(7) . . . . ?
C51 N6 C48 N5 -178.4(4) . . . . ?
C51 N6 C48 B2 -2.0(8) . . . . ?
C51 N6 C49 C50 178.0(5) . . . . ?
C51 N6 C49 C57 -5.3(9) . . . . ?
C54 N5 C48 N6 -178.2(4) . . . . ?
C54 N5 C48 B2 5.5(8) . . . . ?
C54 N5 C50 C49 178.1(5) . . . . ?
C54 N5 C50 C58 -0.2(9) . . . . ?
C57 C49 C50 N5 -176.3(6) . . . . ?
C57 C49 C50 C58 2.0(10) . . . . ?
B2 N4 C30 C31 1.4(8) . . . . ?
B2 N4 C30 C35 -179.0(6) . . . . ?
B2 C42 C40 C31 46.7(14) . . . . ?
B2 C42 C40 C43 -125.6(14) . . . . ?
B2 C42 C40 C41 148.7(13) . . . . ?
C42B C40B C31 C32 -168.4(8) . . . . ?
C42B C40B C31 C30 6.9(13) . . . . ?
C40 C31 C32 C33 -179.5(8) . . . . ?
C40 C31 C30 N4 1.3(9) . . . . ?
C40 C31 C30 C35 -178.3(8) . . . . ?
C43B C40B C31 C32 -85.0(9) . . . . ?
C43B C40B C31 C30 90.3(9) . . . . ?
C43B C40B C42B B2 -128.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.744
_oxdiff_exptl_absorpt_empirical_full_min 0.390
####################################################################### 
# 
# 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_klb-96
_database_code_depnum_ccdc_archive 'CCDC 2078021'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Br4, C29 H51 B N3, C6 H6'
_chemical_formula_sum            'C35 H57 Al B Br4 N3'
_chemical_formula_weight         877.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNB
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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                   9.7709(3)
_cell_length_b                   20.3965(5)
_cell_length_c                   21.6332(7)
_cell_angle_alpha                91.982(2)
_cell_angle_beta                 100.812(3)
_cell_angle_gamma                98.869(2)
_cell_volume                     4175.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13476
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.2180
_cell_measurement_theta_min      3.1020
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    5.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43364
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 165.00   1.00    0.48    --  106.49 125.00 -60.00   66
  2  ω     95.00 178.00   1.00    0.48    --  106.49 125.00  30.00   83
  3  ω    110.00 175.00   1.00    0.48    --  106.49  97.00  -5.00   65
  4  ω     94.00 177.00   1.00    0.48    --  106.49  19.00  60.00   83
  5  ω     94.00 177.00   1.00    0.48    --  106.49  19.00 150.00   83
  6  ω     62.00 105.00   1.00    0.48    --  106.49 -97.00-113.00   43
  7  ω     34.00 106.00   1.00    0.48    --  106.49 -99.00-150.00   72
  8  ω     34.00 106.00   1.00    0.48    --  106.49 -99.00 -60.00   72
  9  ω     34.00 106.00   1.00    0.48    --  106.49 -99.00   0.00   72
 10  ω     35.00 108.00   1.00    0.48    --  106.49-111.00  74.17   73
 11  ω     37.00 107.00   1.00    0.48    --  106.49-105.00 178.53   70
 12  ω     34.00 106.00   1.00    0.48    --  106.49 -99.00  90.00   72
 13  ω    -24.00  27.00   1.00    0.12    --   48.45 -19.00 -30.00   51
 14  ω     34.00  99.00   1.00    0.48    --  106.49 -77.00  90.00   65
 15  ω     -3.00  81.00   1.00    0.12    --   48.45 -97.00-113.00   84
 16  ω    -26.00  27.00   1.00    0.12    --  -48.45  19.00 -90.00   53
 17  ω    -75.00  24.00   1.00    0.12    --  -48.45  97.00  -5.00   99
 18  ω    -80.00 -41.00   1.00    0.48    --  -86.25  97.00  -5.00   39
 19  ω   -162.00 -73.00   1.00    0.48    --  -86.25 -19.00 -60.00   89
 20  ω   -151.00 -85.00   1.00    0.48    --  -86.25 -97.00-113.00   66
 21  ω   -120.00 -73.00   1.00    0.12    --  -48.45-125.00   0.00   47
 22  ω   -117.00 -73.00   1.00    0.12    --  -48.45-125.00  60.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1384213000
_diffrn_orient_matrix_UB_12      0.0199044000
_diffrn_orient_matrix_UB_13      -0.0349821000
_diffrn_orient_matrix_UB_21      -0.0659520000
_diffrn_orient_matrix_UB_22      -0.0125082000
_diffrn_orient_matrix_UB_23      0.0587277000
_diffrn_orient_matrix_UB_31      0.0544548000
_diffrn_orient_matrix_UB_32      0.0729131000
_diffrn_orient_matrix_UB_33      0.0246201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11252
_reflns_number_total             14743
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         14743
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.8934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C56-C55 = C55-C2AA = C57-C55 = C55-C1AA = C55-C0AA = C58-C55
 1.5 with sigma of 0.02
 C54B-C51 = C54A-C51 = C52B-C51 = C52A-C51 = C53B-C51 = C53A-C51
 1.5 with sigma of 0.02
 B020-H020 = B1-H1A
 1.13 with sigma of 0.02
 C64-C59 = C64-C63 = C63-C62 = C61-C60 = C60-C59
 1.37 with sigma of 0.02
 C67A-C66A \\sim C66A-C65A \\sim C65A-C70A \\sim C70A-C69A \\sim C69A-C68A
\\sim C68A-C67A
 with sigma of 0.02
 C67A-C69A \\sim C67A-C69A \\sim C70A-C66A \\sim C70A-C68A \\sim C68A-C66A
\\sim C69A-C65A
 with sigma of 0.04
 N6-C36A \\sim N6-C36B
 with sigma of 0.02
 C36B-C35B \\sim C36A-C35A
 with sigma of 0.02
 C37B-C36B \\sim C37A-C36A
 with sigma of 0.02
3. Restrained planarity
 C67A, C66A, C65A, C70A, C69A, C68A
 with sigma of 0.1
 C65B, C66B, C67B, C68B, C69B, C70B
 with sigma of 0.1
 C64, C63, C62, C61, C60, C59
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C67A \\sim C66A \\sim C65A \\sim C70A \\sim C69A \\sim C68A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C69A \\sim C67A \\sim C68A \\sim C65A \\sim C70A \\sim C66A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C67B \\sim C66B \\sim C65B \\sim C70B \\sim C69B \\sim C68B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1AA \\sim C56 \\sim C0AA \\sim C58 \\sim C2AA \\sim C57: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C52A \\sim C52B \\sim C54A \\sim C54B \\sim C53A \\sim C53B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36A \\sim C36B \\sim C35A \\sim C37B \\sim C37A \\sim C35B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C69A) \\sim Ueq,
Uanis(C70A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C66A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C66B) \\sim Ueq,
Uanis(C69B) \\sim Ueq, Uanis(C67B) \\sim Ueq, Uanis(C68B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C52A) \\sim Ueq, Uanis(C52B) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C54B) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C53B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36A) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C67A, C66A, C65A, C70A, C69A, C68A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C67B)=Sof(H67B)=Sof(C66B)=Sof(H66B)=Sof(C65B)=Sof(H65B)=Sof(C70B)=
 Sof(H70B)=Sof(C69B)=Sof(H69B)=Sof(C68B)=Sof(H68B)=1-FVAR(1)
 Sof(C67A)=Sof(H67A)=Sof(C66A)=Sof(H66A)=Sof(C65A)=Sof(H65A)=Sof(C70A)=
 Sof(H70A)=Sof(C69A)=Sof(H69A)=Sof(C68A)=Sof(H68A)=FVAR(1)
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(2)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53B)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(3)
 Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
 Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C35B)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(4)
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37A)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C39(H39), C36A(H36A), C36B(H36B)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C43(H43), C3(H3), C5(H5), C45(H45), C63(H63), C62(H62),
 C61(H61), C60(H60), C59(H59), C64(H64), C67A(H67A), C66A(H66A), C65A(H65A),
 C70A(H70A), C69A(H69A), C68A(H68A), C67B(H67B), C66B(H66B), C65B(H65B),
 C70B(H70B), C69B(H69B), C68B(H68B)
7.c Fitted hexagon refined as free rotating group:
 C63(C62,C61,C60,C59,C64), C67B(C66B,C65B,C70B,C69B,C68B)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C9(H9A,H9B,
 H9C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C10(H10A,H10B,H10C), C34(H34A,
 H34B,H34C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C),
 C38(H38A,H38B,H38C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C48(H48A,H48B,
 H48C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C40(H40A,H40B,H40C),
 C53A(H53A,H53B,H53C), C52A(H52A,H52B,H52C), C54A(H54A,H54B,H54C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C2AA(H2AA,H2AB,H2AC),
 C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC), C52B(H52D,H52E,H52F), C53B(H53D,
 H53E,H53F), C54B(H54D,H54E,H54F), C35A(H35A,H35B,H35C), C37B(H37A,H37B,H37C),
 C37A(H37D,H37E,H37F), C35B(H35D,H35E,H35F)
;
_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
Br5 Br -0.08153(5) 0.26419(2) -0.10866(2) 0.04208(13) Uani 1 1 d . . . . .
Br3 Br -0.72281(6) -0.06712(3) -0.13732(3) 0.04862(14) Uani 1 1 d . . . . .
Br4 Br -0.48306(6) -0.06915(3) -0.25243(2) 0.05151(15) Uani 1 1 d . . . . .
Br7 Br 0.11280(7) 0.39822(3) 0.01284(2) 0.05343(16) Uani 1 1 d . . . . .
Br8 Br 0.21915(7) 0.39107(3) -0.14344(2) 0.06057(18) Uani 1 1 d . . . . .
Br2 Br -0.41443(6) -0.15243(3) -0.09970(3) 0.05767(16) Uani 1 1 d . . . . .
Br1 Br -0.72097(7) -0.22541(3) -0.22997(3) 0.06010(17) Uani 1 1 d . . . . .
Br6 Br 0.28709(6) 0.25636(3) -0.03385(3) 0.06091(17) Uani 1 1 d . . . . .
Al2 Al 0.13514(14) 0.32840(6) -0.06826(6) 0.0341(3) Uani 1 1 d . . . . .
Al1 Al -0.58357(14) -0.12978(6) -0.18073(6) 0.0336(3) Uani 1 1 d . . . . .
N2 N -0.2140(4) 0.06898(16) -0.14562(15) 0.0293(7) Uani 1 1 d . . . . .
N5 N -0.1658(4) 0.34362(17) 0.10768(17) 0.0335(8) Uani 1 1 d . . . . .
N3 N -0.3978(4) 0.11820(16) -0.16380(15) 0.0274(7) Uani 1 1 d . . . . .
N1 N -0.2849(4) 0.16522(16) -0.29247(15) 0.0299(7) Uani 1 1 d . . . . .
H1 H -0.317344 0.196489 -0.275067 0.036 Uiso 1 1 calc R U . . .
N6 N 0.0068(4) 0.28918(19) 0.1376(2) 0.0433(9) Uani 1 1 d D . . . .
N4 N 0.0229(5) 0.4610(2) 0.21354(19) 0.0484(11) Uani 1 1 d . . . . .
H4 H -0.024316 0.478158 0.182351 0.058 Uiso 1 1 calc R U . . .
C20 C -0.2744(4) 0.0654(2) -0.09210(18) 0.0297(8) Uani 1 1 d . . . . .
C1 C -0.2577(4) 0.17308(19) -0.35558(18) 0.0272(8) Uani 1 1 d . . . . .
C19 C -0.2906(4) 0.10177(18) -0.18881(18) 0.0272(8) Uani 1 1 d . . . . .
C21 C -0.3899(5) 0.0956(2) -0.10382(19) 0.0324(9) Uani 1 1 d . . . . .
C6 C -0.3607(5) 0.14560(19) -0.40799(18) 0.0304(9) Uani 1 1 d . . . . .
C43 C 0.3183(5) 0.57108(19) 0.3176(2) 0.0335(9) Uani 1 1 d . . . . .
H43 H 0.406401 0.594744 0.315462 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1886(5) 0.1770(2) -0.47529(19) 0.0338(9) Uani 1 1 d . . . . .
C42 C 0.2344(5) 0.53945(19) 0.2625(2) 0.0329(9) Uani 1 1 d . . . . .
C3 C -0.0952(5) 0.2076(2) -0.4225(2) 0.0345(9) Uani 1 1 d . . . . .
H3 H -0.007642 0.229408 -0.427701 0.041 Uiso 1 1 calc R U . . .
C5 C -0.3209(5) 0.1475(2) -0.46694(19) 0.0334(9) Uani 1 1 d . . . . .
H5 H -0.386368 0.127982 -0.502133 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1246(5) 0.20758(19) -0.36199(19) 0.0315(9) Uani 1 1 d . . . . .
C30 C -0.0465(5) 0.3438(2) 0.1517(2) 0.0388(10) Uani 1 1 d . . . . .
C24 C -0.0847(5) 0.0433(2) -0.1538(2) 0.0347(9) Uani 1 1 d . . . . .
H24 H -0.072612 0.051686 -0.196913 0.042 Uiso 1 1 calc R U . . .
C33 C -0.1881(5) 0.2880(2) 0.0663(2) 0.0364(10) Uani 1 1 d . . . . .
C44 C 0.2779(5) 0.5693(2) 0.3759(2) 0.0374(10) Uani 1 1 d . . . . .
C32 C -0.0774(5) 0.2543(2) 0.0839(2) 0.0393(10) Uani 1 1 d . . . . .
C11 C -0.0147(5) 0.2482(2) -0.3077(2) 0.0355(9) Uani 1 1 d . . . . .
C27 C -0.5108(5) 0.1510(2) -0.1991(2) 0.0356(9) Uani 1 1 d . . . . .
H27 H -0.495629 0.152091 -0.242545 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0815(5) 0.3028(2) -0.2798(2) 0.0404(10) Uani 1 1 d . . . . .
H14A H -0.161030 0.282815 -0.262944 0.061 Uiso 1 1 calc R U . . .
H14B H -0.112320 0.331265 -0.312220 0.061 Uiso 1 1 calc R U . . .
H14C H -0.013015 0.328611 -0.246725 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2911(5) 0.5457(2) 0.2002(2) 0.0399(10) Uani 1 1 d . . . . .
C41 C 0.1001(5) 0.5043(2) 0.2669(2) 0.0387(10) Uani 1 1 d . . . . .
C13 C 0.0401(5) 0.2032(2) -0.2558(2) 0.0433(11) Uani 1 1 d . . . . .
H13A H 0.063768 0.164371 -0.274947 0.065 Uiso 1 1 calc R U . . .
H13B H -0.031868 0.190042 -0.231912 0.065 Uiso 1 1 calc R U . . .
H13C H 0.122623 0.227194 -0.228271 0.065 Uiso 1 1 calc R U . . .
C23 C -0.2242(6) 0.0307(2) -0.03442(19) 0.0403(10) Uani 1 1 d . . . . .
H23A H -0.124754 0.045369 -0.019885 0.060 Uiso 1 1 calc R U . . .
H23B H -0.241558 -0.016481 -0.044375 0.060 Uiso 1 1 calc R U . . .
H23C H -0.273989 0.040842 -0.001981 0.060 Uiso 1 1 calc R U . . .
C9 C -0.5869(5) 0.1689(3) -0.3772(2) 0.0468(11) Uani 1 1 d . . . . .
H9A H -0.596722 0.203629 -0.405733 0.070 Uiso 1 1 calc R U . . .
H9B H -0.530318 0.187180 -0.337447 0.070 Uiso 1 1 calc R U . . .
H9C H -0.678500 0.148730 -0.371170 0.070 Uiso 1 1 calc R U . . .
C45 C 0.1434(6) 0.5371(2) 0.3770(2) 0.0462(11) Uani 1 1 d . . . . .
H45 H 0.113338 0.536370 0.415357 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0987(6) -0.0306(3) -0.1488(3) 0.0475(12) Uani 1 1 d . . . . .
H25A H -0.185891 -0.051973 -0.174879 0.071 Uiso 1 1 calc R U . . .
H25B H -0.098008 -0.040762 -0.105794 0.071 Uiso 1 1 calc R U . . .
H25C H -0.021079 -0.046348 -0.162704 0.071 Uiso 1 1 calc R U . . .
C39 C -0.2596(5) 0.3947(2) 0.1071(2) 0.0428(11) Uani 1 1 d . . . . .
H39 H -0.217467 0.426215 0.143348 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0505(5) 0.5057(3) 0.3237(2) 0.0448(11) Uani 1 1 d . . . . .
C7 C -0.5152(5) 0.1162(2) -0.4049(2) 0.0394(10) Uani 1 1 d . . . . .
C22 C -0.4926(5) 0.1034(2) -0.0617(2) 0.0400(10) Uani 1 1 d . . . . .
H22A H -0.576629 0.071151 -0.075256 0.060 Uiso 1 1 calc R U . . .
H22B H -0.516232 0.147301 -0.063893 0.060 Uiso 1 1 calc R U . . .
H22C H -0.450718 0.096623 -0.019105 0.060 Uiso 1 1 calc R U . . .
C15 C -0.1452(6) 0.1774(2) -0.5403(2) 0.0459(12) Uani 1 1 d . . . . .
C10 C -0.5251(6) 0.0538(2) -0.3682(3) 0.0482(12) Uani 1 1 d . . . . .
H10A H -0.489524 0.065663 -0.324148 0.072 Uiso 1 1 calc R U . . .
H10B H -0.470148 0.023648 -0.383026 0.072 Uiso 1 1 calc R U . . .
H10C H -0.621967 0.032683 -0.374272 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3791(6) 0.6027(2) 0.4350(2) 0.0507(13) Uani 1 1 d D . . . .
C34 C -0.3083(6) 0.2703(3) 0.0124(2) 0.0470(12) Uani 1 1 d . . . . .
H34A H -0.393670 0.257326 0.027952 0.070 Uiso 1 1 calc R U . . .
H34B H -0.291798 0.234015 -0.013180 0.070 Uiso 1 1 calc R U . . .
H34C H -0.317452 0.308013 -0.012470 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1157(6) 0.2830(3) -0.3303(3) 0.0569(14) Uani 1 1 d . . . . .
H12A H 0.087503 0.312559 -0.362070 0.085 Uiso 1 1 calc R U . . .
H12B H 0.161334 0.250270 -0.347635 0.085 Uiso 1 1 calc R U . . .
H12C H 0.180067 0.307866 -0.295338 0.085 Uiso 1 1 calc R U . . .
B1 B -0.2618(5) 0.1106(2) -0.2587(2) 0.0297(9) Uani 1 1 d D . . . .
C26 C 0.0449(5) 0.0823(3) -0.1101(3) 0.0497(12) Uani 1 1 d . . . . .
H26A H 0.042079 0.072357 -0.067278 0.075 Uiso 1 1 calc R U . . .
H26B H 0.045693 0.129090 -0.114306 0.075 Uiso 1 1 calc R U . . .
H26C H 0.128684 0.070170 -0.121208 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0492(6) 0.1930(3) 0.0542(3) 0.0523(13) Uani 1 1 d . . . . .
H31A H 0.046566 0.199553 0.047940 0.078 Uiso 1 1 calc R U . . .
H31B H -0.112482 0.182496 0.014276 0.078 Uiso 1 1 calc R U . . .
H31C H -0.063117 0.157126 0.081105 0.078 Uiso 1 1 calc R U . . .
C38 C -0.4041(6) 0.3658(3) 0.1166(3) 0.0572(14) Uani 1 1 d . . . . .
H38A H -0.452915 0.337605 0.080160 0.086 Uiso 1 1 calc R U . . .
H38B H -0.455980 0.401077 0.122540 0.086 Uiso 1 1 calc R U . . .
H38C H -0.396130 0.340182 0.153105 0.086 Uiso 1 1 calc R U . . .
C29 C -0.4988(6) 0.2225(3) -0.1753(3) 0.0565(14) Uani 1 1 d . . . . .
H29A H -0.404700 0.245290 -0.174300 0.085 Uiso 1 1 calc R U . . .
H29B H -0.519014 0.224039 -0.133583 0.085 Uiso 1 1 calc R U . . .
H29C H -0.565029 0.243689 -0.202932 0.085 Uiso 1 1 calc R U . . .
C28 C -0.6566(5) 0.1107(3) -0.2023(3) 0.0527(13) Uani 1 1 d . . . . .
H28A H -0.688906 0.119466 -0.164004 0.079 Uiso 1 1 calc R U . . .
H28B H -0.652007 0.064219 -0.207338 0.079 Uiso 1 1 calc R U . . .
H28C H -0.721021 0.123039 -0.237469 0.079 Uiso 1 1 calc R U . . .
C48 C 0.1799(7) 0.5609(4) 0.1451(3) 0.0651(17) Uani 1 1 d . . . . .
H48A H 0.117181 0.520582 0.128575 0.098 Uiso 1 1 calc R U . . .
H48B H 0.225784 0.579405 0.112641 0.098 Uiso 1 1 calc R U . . .
H48C H 0.127082 0.592188 0.159614 0.098 Uiso 1 1 calc R U . . .
C55 C -0.1025(6) 0.4759(3) 0.3314(3) 0.0584(15) Uani 1 1 d D . . . .
C18 C -0.2580(7) 0.1365(3) -0.5915(2) 0.0630(16) Uani 1 1 d . . . . .
H18A H -0.344349 0.154385 -0.595184 0.094 Uiso 1 1 calc R U . . .
H18B H -0.273842 0.091190 -0.580432 0.094 Uiso 1 1 calc R U . . .
H18C H -0.226796 0.138361 -0.630977 0.094 Uiso 1 1 calc R U . . .
C8 C -0.6052(6) 0.0943(3) -0.4710(3) 0.0609(15) Uani 1 1 d . . . . .
H8A H -0.567547 0.059492 -0.489838 0.091 Uiso 1 1 calc R U . . .
H8B H -0.603284 0.131515 -0.497013 0.091 Uiso 1 1 calc R U . . .
H8C H -0.700842 0.078269 -0.467371 0.091 Uiso 1 1 calc R U . . .
C49 C 0.3413(8) 0.4811(3) 0.1826(3) 0.0693(17) Uani 1 1 d . . . . .
H49A H 0.404127 0.468665 0.218298 0.104 Uiso 1 1 calc R U . . .
H49B H 0.389925 0.487903 0.148112 0.104 Uiso 1 1 calc R U . . .
H49C H 0.261245 0.446412 0.170415 0.104 Uiso 1 1 calc R U . . .
C63 C -1.1269(5) 0.01067(19) -0.39584(18) 0.0732(19) Uani 1 1 d DG . . . .
H63 H -1.173917 0.033711 -0.427242 0.088 Uiso 1 1 calc R U . . .
C62 C -1.2013(3) -0.0421(2) -0.37059(17) 0.0538(13) Uani 1 1 d DG . . . .
H62 H -1.297992 -0.054343 -0.385113 0.065 Uiso 1 1 calc R U . . .
C61 C -1.1310(4) -0.07652(18) -0.32366(17) 0.0579(14) Uani 1 1 d DG . . . .
H61 H -1.180745 -0.111818 -0.306767 0.069 Uiso 1 1 calc R U . . .
C60 C -0.9864(4) -0.0582(2) -0.30196(17) 0.0747(19) Uani 1 1 d DG . . . .
H60 H -0.939421 -0.081240 -0.270550 0.090 Uiso 1 1 calc R U . . .
C59 C -0.9121(3) -0.0054(3) -0.3272(2) 0.090(3) Uani 1 1 d DG . . . .
H59 H -0.815344 0.006814 -0.312679 0.108 Uiso 1 1 calc R U . . .
C64 C -0.9823(5) 0.02899(19) -0.3741(2) 0.086(2) Uani 1 1 d DG . . . .
H64 H -0.932589 0.064290 -0.391025 0.103 Uiso 1 1 calc R U . . .
C50 C 0.4179(9) 0.6015(4) 0.2073(3) 0.084(2) Uani 1 1 d . . . . .
H50A H 0.389961 0.642962 0.217674 0.126 Uiso 1 1 calc R U . . .
H50B H 0.451689 0.604052 0.168451 0.126 Uiso 1 1 calc R U . . .
H50C H 0.491658 0.592460 0.240410 0.126 Uiso 1 1 calc R U . . .
C16 C -0.0086(7) 0.1477(4) -0.5356(3) 0.0715(18) Uani 1 1 d . . . . .
H16A H -0.024484 0.102897 -0.523107 0.107 Uiso 1 1 calc R U . . .
H16B H 0.064929 0.173911 -0.504900 0.107 Uiso 1 1 calc R U . . .
H16C H 0.018989 0.147754 -0.575925 0.107 Uiso 1 1 calc R U . . .
B020 B 0.0213(7) 0.3940(3) 0.2104(3) 0.0505(15) Uani 1 1 d D . . . .
C17 C -0.1210(9) 0.2495(3) -0.5597(3) 0.077(2) Uani 1 1 d . . . . .
H17A H -0.045665 0.275368 -0.529545 0.116 Uiso 1 1 calc R U . . .
H17B H -0.205857 0.268183 -0.561023 0.116 Uiso 1 1 calc R U . . .
H17C H -0.096448 0.250038 -0.600629 0.116 Uiso 1 1 calc R U . . .
C40 C -0.2596(8) 0.4341(3) 0.0485(4) 0.0726(18) Uani 1 1 d . . . . .
H40A H -0.164088 0.448316 0.043669 0.109 Uiso 1 1 calc R U . . .
H40B H -0.304276 0.472283 0.052909 0.109 Uiso 1 1 calc R U . . .
H40C H -0.310484 0.406492 0.012072 0.109 Uiso 1 1 calc R U . . .
C53A C 0.3268(11) 0.5876(5) 0.4951(3) 0.065(2) Uani 0.754(12) 1 d D U P A 1
H53A H 0.238328 0.602979 0.493669 0.098 Uiso 0.754(12) 1 calc R U P A 1
H53B H 0.394705 0.609745 0.530430 0.098 Uiso 0.754(12) 1 calc R U P A 1
H53C H 0.314223 0.540492 0.499423 0.098 Uiso 0.754(12) 1 calc R U P A 1
C52A C 0.5223(9) 0.5783(6) 0.4394(4) 0.067(3) Uani 0.754(12) 1 d D U P A 1
H52A H 0.510187 0.531451 0.445096 0.101 Uiso 0.754(12) 1 calc R U P A 1
H52B H 0.588810 0.601558 0.474659 0.101 Uiso 0.754(12) 1 calc R U P A 1
H52C H 0.557061 0.586784 0.401321 0.101 Uiso 0.754(12) 1 calc R U P A 1
C54A C 0.4018(12) 0.6778(3) 0.4285(4) 0.069(3) Uani 0.754(12) 1 d D U P A 1
H54A H 0.438962 0.687471 0.391192 0.103 Uiso 0.754(12) 1 calc R U P A 1
H54B H 0.467388 0.699536 0.464775 0.103 Uiso 0.754(12) 1 calc R U P A 1
H54C H 0.313354 0.693617 0.425548 0.103 Uiso 0.754(12) 1 calc R U P A 1
C57 C -0.2099(9) 0.5030(5) 0.2824(4) 0.057(2) Uani 0.663(11) 1 d D U P B 1
H57A H -0.193633 0.550731 0.287376 0.085 Uiso 0.663(11) 1 calc R U P B 1
H57B H -0.303618 0.486252 0.288184 0.085 Uiso 0.663(11) 1 calc R U P B 1
H57C H -0.199755 0.489224 0.240845 0.085 Uiso 0.663(11) 1 calc R U P B 1
C58 C -0.1263(12) 0.4013(5) 0.3267(8) 0.083(3) Uani 0.663(11) 1 d D U P B 1
H58A H -0.127872 0.385600 0.284182 0.124 Uiso 0.663(11) 1 calc R U P B 1
H58B H -0.214985 0.384802 0.338149 0.124 Uiso 0.663(11) 1 calc R U P B 1
H58C H -0.051405 0.385847 0.354724 0.124 Uiso 0.663(11) 1 calc R U P B 1
C56 C -0.1292(12) 0.5012(7) 0.3958(5) 0.084(3) Uani 0.663(11) 1 d D U P B 1
H56A H -0.072116 0.482058 0.429207 0.126 Uiso 0.663(11) 1 calc R U P B 1
H56B H -0.227067 0.488486 0.397505 0.126 Uiso 0.663(11) 1 calc R U P B 1
H56C H -0.104746 0.548790 0.400511 0.126 Uiso 0.663(11) 1 calc R U P B 1
C67A C 0.2929(14) 0.2734(9) 0.3997(7) 0.070(3) Uani 0.581(17) 1 d D U P C 1
H67A H 0.241393 0.246131 0.423705 0.084 Uiso 0.581(17) 1 calc R U P C 1
C66A C 0.3971(15) 0.2503(6) 0.3752(7) 0.068(3) Uani 0.581(17) 1 d D U P C 1
H66A H 0.415813 0.207524 0.381876 0.081 Uiso 0.581(17) 1 calc R U P C 1
C65A C 0.4727(12) 0.2910(9) 0.3409(6) 0.060(3) Uani 0.581(17) 1 d D U P C 1
H65A H 0.544930 0.276487 0.324480 0.072 Uiso 0.581(17) 1 calc R U P C 1
C70A C 0.4422(14) 0.3535(9) 0.3307(6) 0.064(3) Uani 0.581(17) 1 d D U P C 1
H70A H 0.493336 0.380620 0.306365 0.077 Uiso 0.581(17) 1 calc R U P C 1
C69A C 0.3390(18) 0.3771(6) 0.3551(8) 0.065(3) Uani 0.581(17) 1 d D U P C 1
H69A H 0.320705 0.419995 0.348373 0.078 Uiso 0.581(17) 1 calc R U P C 1
C68A C 0.2633(15) 0.3363(10) 0.3895(6) 0.069(3) Uani 0.581(17) 1 d D U P C 1
H68A H 0.191361 0.350953 0.406155 0.082 Uiso 0.581(17) 1 calc R U P C 1
C67B C 0.2663(13) 0.3075(9) 0.4008(5) 0.055(4) Uani 0.419(17) 1 d G U P C 2
H67B H 0.198299 0.301996 0.425903 0.065 Uiso 0.419(17) 1 calc R U P C 2
C66B C 0.334(2) 0.2548(5) 0.3882(6) 0.064(4) Uani 0.419(17) 1 d G U P C 2
H66B H 0.310931 0.213989 0.404810 0.076 Uiso 0.419(17) 1 calc R U P C 2
C65B C 0.4355(17) 0.2630(7) 0.3507(8) 0.059(4) Uani 0.419(17) 1 d G U P C 2
H65B H 0.480606 0.227745 0.342266 0.071 Uiso 0.419(17) 1 calc R U P C 2
C70B C 0.4696(11) 0.3240(10) 0.3259(5) 0.051(4) Uani 0.419(17) 1 d G U P C 2
H70B H 0.537650 0.329507 0.300815 0.061 Uiso 0.419(17) 1 calc R U P C 2
C69B C 0.4022(19) 0.3767(5) 0.3385(5) 0.054(4) Uani 0.419(17) 1 d G U P C 2
H69B H 0.425019 0.417514 0.321908 0.064 Uiso 0.419(17) 1 calc R U P C 2
C68B C 0.3005(14) 0.3685(7) 0.3760(7) 0.050(4) Uani 0.419(17) 1 d G U P C 2
H68B H 0.255343 0.403760 0.384452 0.060 Uiso 0.419(17) 1 calc R U P C 2
C2AA C -0.2164(19) 0.4491(11) 0.2700(8) 0.069(5) Uani 0.337(11) 1 d D U P B 2
H2AA H -0.209321 0.479920 0.237782 0.104 Uiso 0.337(11) 1 calc R U P B 2
H2AB H -0.309164 0.444451 0.279712 0.104 Uiso 0.337(11) 1 calc R U P B 2
H2AC H -0.199588 0.406629 0.255345 0.104 Uiso 0.337(11) 1 calc R U P B 2
C1AA C -0.168(2) 0.5272(11) 0.3610(13) 0.080(5) Uani 0.337(11) 1 d D U P B 2
H1AA H -0.108051 0.545183 0.400040 0.121 Uiso 0.337(11) 1 calc R U P B 2
H1AB H -0.258506 0.507142 0.368898 0.121 Uiso 0.337(11) 1 calc R U P B 2
H1AC H -0.181079 0.562238 0.332984 0.121 Uiso 0.337(11) 1 calc R U P B 2
C0AA C -0.103(2) 0.4127(8) 0.3672(10) 0.059(4) Uani 0.337(11) 1 d D U P B 2
H0AA H -0.048738 0.383911 0.349670 0.088 Uiso 0.337(11) 1 calc R U P B 2
H0AB H -0.197924 0.390360 0.363739 0.088 Uiso 0.337(11) 1 calc R U P B 2
H0AC H -0.061131 0.424174 0.410872 0.088 Uiso 0.337(11) 1 calc R U P B 2
C52B C 0.5306(19) 0.6224(16) 0.4280(12) 0.066(6) Uani 0.246(12) 1 d D U P A 2
H52D H 0.552877 0.591299 0.398555 0.099 Uiso 0.246(12) 1 calc R U P A 2
H52E H 0.592091 0.622222 0.468198 0.099 Uiso 0.246(12) 1 calc R U P A 2
H52F H 0.543272 0.666156 0.412815 0.099 Uiso 0.246(12) 1 calc R U P A 2
C53B C 0.374(4) 0.5544(16) 0.4869(13) 0.085(7) Uani 0.246(12) 1 d D U P A 2
H53D H 0.280164 0.546536 0.495705 0.127 Uiso 0.246(12) 1 calc R U P A 2
H53E H 0.439654 0.572957 0.524280 0.127 Uiso 0.246(12) 1 calc R U P A 2
H53F H 0.398128 0.513110 0.473291 0.127 Uiso 0.246(12) 1 calc R U P A 2
C54B C 0.330(3) 0.6658(11) 0.4550(13) 0.065(6) Uani 0.246(12) 1 d D U P A 2
H54D H 0.324473 0.694805 0.420953 0.097 Uiso 0.246(12) 1 calc R U P A 2
H54E H 0.396038 0.687697 0.491041 0.097 Uiso 0.246(12) 1 calc R U P A 2
H54F H 0.238637 0.654707 0.465708 0.097 Uiso 0.246(12) 1 calc R U P A 2
H1A H -0.228(7) 0.068(2) -0.283(3) 0.078 Uiso 1 1 d D U . . .
H020 H 0.080(7) 0.371(3) 0.251(2) 0.078 Uiso 1 1 d D U . . .
C36A C 0.1374(11) 0.2592(8) 0.1622(8) 0.039(3) Uani 0.49(2) 1 d D U P D 1
H36A H 0.117792 0.224979 0.127390 0.047 Uiso 0.49(2) 1 calc R U P D 1
C36B C 0.1381(10) 0.2804(6) 0.1839(6) 0.035(2) Uani 0.51(2) 1 d D U P D 2
H36B H 0.136849 0.314007 0.217162 0.042 Uiso 0.51(2) 1 calc R U P D 2
C35A C 0.131(3) 0.2118(10) 0.2095(12) 0.051(4) Uani 0.49(2) 1 d D U P D 1
H35A H 0.092852 0.229311 0.243048 0.077 Uiso 0.49(2) 1 calc R U P D 1
H35B H 0.224744 0.203257 0.225901 0.077 Uiso 0.49(2) 1 calc R U P D 1
H35C H 0.072302 0.171164 0.191142 0.077 Uiso 0.49(2) 1 calc R U P D 1
C37B C 0.2678(15) 0.3056(8) 0.1667(8) 0.048(3) Uani 0.51(2) 1 d D U P D 2
H37A H 0.251292 0.314800 0.122935 0.073 Uiso 0.51(2) 1 calc R U P D 2
H37B H 0.330036 0.273323 0.173604 0.073 Uiso 0.51(2) 1 calc R U P D 2
H37C H 0.310305 0.345845 0.191883 0.073 Uiso 0.51(2) 1 calc R U P D 2
C37A C 0.2600(15) 0.2908(8) 0.1451(7) 0.041(3) Uani 0.49(2) 1 d D U P D 1
H37D H 0.272743 0.268979 0.107022 0.062 Uiso 0.49(2) 1 calc R U P D 1
H37E H 0.339453 0.288707 0.178201 0.062 Uiso 0.49(2) 1 calc R U P D 1
H37F H 0.252367 0.336425 0.138198 0.062 Uiso 0.49(2) 1 calc R U P D 1
C35B C 0.105(3) 0.2205(11) 0.2158(11) 0.058(5) Uani 0.51(2) 1 d D U P D 2
H35D H 0.009952 0.216169 0.222342 0.087 Uiso 0.51(2) 1 calc R U P D 2
H35E H 0.168861 0.222970 0.255725 0.087 Uiso 0.51(2) 1 calc R U P D 2
H35F H 0.115359 0.182662 0.190375 0.087 Uiso 0.51(2) 1 calc R U P D 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
Br5 Al2 2.3092(13) . ?
Br3 Al1 2.3019(13) . ?
Br4 Al1 2.2867(13) . ?
Br7 Al2 2.2849(13) . ?
Br8 Al2 2.2966(14) . ?
Br2 Al1 2.2851(14) . ?
Br1 Al1 2.2922(13) . ?
Br6 Al2 2.2916(14) . ?
N2 C20 1.394(5) . ?
N2 C19 1.347(5) . ?
N2 C24 1.477(5) . ?
N5 C30 1.360(6) . ?
N5 C33 1.384(6) . ?
N5 C39 1.488(6) . ?
N3 C19 1.346(5) . ?
N3 C21 1.385(5) . ?
N3 C27 1.482(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.449(5) . ?
N1 B1 1.378(6) . ?
N6 C30 1.350(7) . ?
N6 C32 1.391(7) . ?
N6 C36A 1.514(10) . ?
N6 C36B 1.511(10) . ?
N4 H4 0.8600 . ?
N4 C41 1.442(6) . ?
N4 B020 1.363(8) . ?
C20 C21 1.355(6) . ?
C20 C23 1.496(6) . ?
C1 C6 1.402(6) . ?
C1 C2 1.414(6) . ?
C19 B1 1.599(6) . ?
C21 C22 1.497(6) . ?
C6 C5 1.401(6) . ?
C6 C7 1.550(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.388(6) . ?
C43 C44 1.389(7) . ?
C4 C3 1.382(6) . ?
C4 C5 1.386(7) . ?
C4 C15 1.542(6) . ?
C42 C47 1.554(6) . ?
C42 C41 1.416(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(6) . ?
C5 H5 0.9300 . ?
C2 C11 1.551(6) . ?
C30 B020 1.577(8) . ?
C24 H24 0.9800 . ?
C24 C25 1.502(7) . ?
C24 C26 1.523(7) . ?
C33 C32 1.371(7) . ?
C33 C34 1.482(7) . ?
C44 C45 1.380(7) . ?
C44 C51 1.529(6) . ?
C32 C31 1.472(7) . ?
C11 C14 1.535(6) . ?
C11 C13 1.546(6) . ?
C11 C12 1.531(7) . ?
C27 H27 0.9800 . ?
C27 C29 1.509(7) . ?
C27 C28 1.519(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C47 C48 1.529(8) . ?
C47 C49 1.533(7) . ?
C47 C50 1.528(8) . ?
C41 C46 1.405(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C7 1.533(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C38 1.499(7) . ?
C39 C40 1.523(8) . ?
C46 C55 1.566(7) . ?
C7 C10 1.524(7) . ?
C7 C8 1.543(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 C18 1.527(8) . ?
C15 C16 1.537(9) . ?
C15 C17 1.539(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C51 C53A 1.508(9) . ?
C51 C52A 1.543(10) . ?
C51 C54A 1.529(9) . ?
C51 C52B 1.510(17) . ?
C51 C53B 1.522(18) . ?
C51 C54B 1.517(17) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B1 H1A 1.12(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C55 C57 1.527(9) . ?
C55 C58 1.499(11) . ?
C55 C56 1.550(11) . ?
C55 C2AA 1.583(15) . ?
C55 C1AA 1.496(16) . ?
C55 C0AA 1.526(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C63 C64 1.3900 . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C64 1.3900 . ?
C64 H64 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B020 H020 1.12(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C67A H67A 0.9300 . ?
C67A C66A 1.369(12) . ?
C67A C68A 1.373(12) . ?
C66A H66A 0.9300 . ?
C66A C65A 1.357(12) . ?
C65A H65A 0.9300 . ?
C65A C70A 1.369(12) . ?
C70A H70A 0.9300 . ?
C70A C69A 1.364(12) . ?
C69A H69A 0.9300 . ?
C69A C68A 1.363(12) . ?
C68A H68A 0.9300 . ?
C67B H67B 0.9300 . ?
C67B C66B 1.3900 . ?
C67B C68B 1.3900 . ?
C66B H66B 0.9300 . ?
C66B C65B 1.3900 . ?
C65B H65B 0.9300 . ?
C65B C70B 1.3900 . ?
C70B H70B 0.9300 . ?
C70B C69B 1.3900 . ?
C69B H69B 0.9300 . ?
C69B C68B 1.3900 . ?
C68B H68B 0.9300 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C36A H36A 0.9800 . ?
C36A C35A 1.434(14) . ?
C36A C37A 1.389(13) . ?
C36B H36B 0.9800 . ?
C36B C37B 1.413(13) . ?
C36B C35B 1.446(14) . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C37B H37A 0.9600 . ?
C37B H37B 0.9600 . ?
C37B H37C 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br7 Al2 Br5 109.16(6) . . ?
Br7 Al2 Br8 108.72(6) . . ?
Br7 Al2 Br6 111.18(5) . . ?
Br8 Al2 Br5 111.62(5) . . ?
Br6 Al2 Br5 106.71(6) . . ?
Br6 Al2 Br8 109.47(6) . . ?
Br4 Al1 Br3 108.70(5) . . ?
Br4 Al1 Br1 109.86(5) . . ?
Br2 Al1 Br3 106.81(5) . . ?
Br2 Al1 Br4 110.78(6) . . ?
Br2 Al1 Br1 111.39(6) . . ?
Br1 Al1 Br3 109.21(6) . . ?
C20 N2 C24 126.3(3) . . ?
C19 N2 C20 108.9(3) . . ?
C19 N2 C24 124.8(3) . . ?
C30 N5 C33 109.7(4) . . ?
C30 N5 C39 124.0(4) . . ?
C33 N5 C39 126.3(4) . . ?
C19 N3 C21 109.7(3) . . ?
C19 N3 C27 123.2(3) . . ?
C21 N3 C27 126.9(3) . . ?
C1 N1 H1 118.1 . . ?
B1 N1 H1 118.1 . . ?
B1 N1 C1 123.9(3) . . ?
C30 N6 C32 110.2(4) . . ?
C30 N6 C36A 136.6(8) . . ?
C30 N6 C36B 113.4(7) . . ?
C32 N6 C36A 113.0(8) . . ?
C32 N6 C36B 136.4(7) . . ?
C41 N4 H4 118.6 . . ?
B020 N4 H4 118.6 . . ?
B020 N4 C41 122.8(4) . . ?
N2 C20 C23 125.5(4) . . ?
C21 C20 N2 107.3(4) . . ?
C21 C20 C23 127.1(4) . . ?
C6 C1 N1 120.1(4) . . ?
C6 C1 C2 122.0(4) . . ?
C2 C1 N1 118.0(3) . . ?
N2 C19 B1 123.6(4) . . ?
N3 C19 N2 107.3(3) . . ?
N3 C19 B1 128.8(4) . . ?
N3 C21 C22 125.2(4) . . ?
C20 C21 N3 106.7(4) . . ?
C20 C21 C22 128.0(4) . . ?
C1 C6 C7 124.3(4) . . ?
C5 C6 C1 117.0(4) . . ?
C5 C6 C7 118.7(4) . . ?
C42 C43 H43 118.2 . . ?
C42 C43 C44 123.6(4) . . ?
C44 C43 H43 118.2 . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C15 120.3(4) . . ?
C5 C4 C15 122.5(4) . . ?
C43 C42 C47 118.7(4) . . ?
C43 C42 C41 117.2(4) . . ?
C41 C42 C47 124.1(4) . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.8(4) . . ?
C2 C3 H3 118.1 . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.1(4) . . ?
C4 C5 H5 118.4 . . ?
C1 C2 C11 124.8(4) . . ?
C3 C2 C1 116.7(4) . . ?
C3 C2 C11 118.4(4) . . ?
N5 C30 B020 129.8(5) . . ?
N6 C30 N5 106.5(4) . . ?
N6 C30 B020 123.7(4) . . ?
N2 C24 H24 106.5 . . ?
N2 C24 C25 112.3(4) . . ?
N2 C24 C26 111.0(4) . . ?
C25 C24 H24 106.5 . . ?
C25 C24 C26 113.6(4) . . ?
C26 C24 H24 106.5 . . ?
N5 C33 C34 125.4(4) . . ?
C32 C33 N5 107.2(4) . . ?
C32 C33 C34 127.4(4) . . ?
C43 C44 C51 120.4(4) . . ?
C45 C44 C43 116.9(4) . . ?
C45 C44 C51 122.6(4) . . ?
N6 C32 C31 125.0(5) . . ?
C33 C32 N6 106.3(4) . . ?
C33 C32 C31 128.7(5) . . ?
C14 C11 C2 109.4(4) . . ?
C14 C11 C13 110.4(4) . . ?
C13 C11 C2 111.5(4) . . ?
C12 C11 C2 112.4(4) . . ?
C12 C11 C14 107.0(4) . . ?
C12 C11 C13 106.1(4) . . ?
N3 C27 H27 106.2 . . ?
N3 C27 C29 112.1(4) . . ?
N3 C27 C28 112.1(4) . . ?
C29 C27 H27 106.2 . . ?
C29 C27 C28 113.3(4) . . ?
C28 C27 H27 106.2 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C48 C47 C42 112.4(4) . . ?
C48 C47 C49 108.7(5) . . ?
C49 C47 C42 110.2(4) . . ?
C50 C47 C42 111.0(4) . . ?
C50 C47 C48 107.2(5) . . ?
C50 C47 C49 107.1(5) . . ?
C42 C41 N4 118.0(4) . . ?
C46 C41 N4 120.6(4) . . ?
C46 C41 C42 121.0(4) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C44 C45 H45 118.3 . . ?
C44 C45 C46 123.4(5) . . ?
C46 C45 H45 118.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C39 H39 106.5 . . ?
N5 C39 C38 112.2(4) . . ?
N5 C39 C40 110.5(4) . . ?
C38 C39 H39 106.5 . . ?
C38 C39 C40 113.9(5) . . ?
C40 C39 H39 106.5 . . ?
C41 C46 C55 124.9(4) . . ?
C45 C46 C41 117.6(4) . . ?
C45 C46 C55 117.5(5) . . ?
C9 C7 C6 110.3(4) . . ?
C9 C7 C8 105.9(4) . . ?
C10 C7 C6 112.5(4) . . ?
C10 C7 C9 110.9(4) . . ?
C10 C7 C8 105.0(4) . . ?
C8 C7 C6 111.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C15 C4 112.4(4) . . ?
C18 C15 C16 108.2(5) . . ?
C18 C15 C17 108.2(5) . . ?
C16 C15 C4 109.0(4) . . ?
C16 C15 C17 110.1(6) . . ?
C17 C15 C4 109.0(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C44 C51 C52A 108.9(5) . . ?
C44 C51 C54A 108.3(4) . . ?
C53A C51 C44 113.3(5) . . ?
C53A C51 C52A 108.0(6) . . ?
C53A C51 C54A 109.6(7) . . ?
C54A C51 C52A 108.6(7) . . ?
C52B C51 C44 115.3(10) . . ?
C52B C51 C53B 109.0(18) . . ?
C52B C51 C54B 106.6(17) . . ?
C53B C51 C44 107.2(13) . . ?
C54B C51 C44 109.6(10) . . ?
C54B C51 C53B 108.9(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 B1 C19 124.2(4) . . ?
N1 B1 H1A 118(4) . . ?
C19 B1 H1A 118(4) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C46 C55 C2AA 118.5(8) . . ?
C57 C55 C46 109.4(5) . . ?
C57 C55 C56 104.6(7) . . ?
C58 C55 C46 111.7(7) . . ?
C58 C55 C57 111.4(7) . . ?
C58 C55 C56 109.6(8) . . ?
C56 C55 C46 109.9(5) . . ?
C1AA C55 C46 110.5(10) . . ?
C1AA C55 C2AA 103.4(14) . . ?
C1AA C55 C0AA 112.8(14) . . ?
C0AA C55 C46 111.0(9) . . ?
C0AA C55 C2AA 100.2(11) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C64 C59 C60 120.0 . . ?
C64 C59 H59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 C63 120.0 . . ?
C59 C64 H64 120.0 . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 B020 C30 126.5(5) . . ?
N4 B020 H020 119(4) . . ?
C30 B020 H020 114(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51 C52A H52A 109.5 . . ?
C51 C52A H52B 109.5 . . ?
C51 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51 C54A H54A 109.5 . . ?
C51 C54A H54B 109.5 . . ?
C51 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C66A C67A H67A 119.4 . . ?
C66A C67A C68A 121.1(11) . . ?
C68A C67A H67A 119.4 . . ?
C67A C66A H66A 120.6 . . ?
C65A C66A C67A 118.8(11) . . ?
C65A C66A H66A 120.6 . . ?
C66A C65A H65A 120.1 . . ?
C66A C65A C70A 119.8(11) . . ?
C70A C65A H65A 120.1 . . ?
C65A C70A H70A 119.1 . . ?
C69A C70A C65A 121.8(10) . . ?
C69A C70A H70A 119.1 . . ?
C70A C69A H69A 120.9 . . ?
C68A C69A C70A 118.3(10) . . ?
C68A C69A H69A 120.8 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A C67A 120.1(11) . . ?
C69A C68A H68A 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C66B C65B C70B 120.0 . . ?
C70B C65B H65B 120.0 . . ?
C65B C70B H70B 120.0 . . ?
C69B C70B C65B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C55 C2AA H2AA 109.5 . . ?
C55 C2AA H2AB 109.5 . . ?
C55 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C55 C1AA H1AA 109.5 . . ?
C55 C1AA H1AB 109.5 . . ?
C55 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C55 C0AA H0AA 109.5 . . ?
C55 C0AA H0AB 109.5 . . ?
C55 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C54B H54D 109.5 . . ?
C51 C54B H54E 109.5 . . ?
C51 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N6 C36A H36A 93.7 . . ?
C35A C36A N6 118.8(12) . . ?
C35A C36A H36A 93.7 . . ?
C37A C36A N6 114.5(10) . . ?
C37A C36A H36A 93.7 . . ?
C37A C36A C35A 125.5(14) . . ?
N6 C36B H36B 100.0 . . ?
C37B C36B N6 115.7(9) . . ?
C37B C36B H36B 100.0 . . ?
C37B C36B C35B 127.4(14) . . ?
C35B C36B N6 107.9(13) . . ?
C35B C36B H36B 100.0 . . ?
C36A C35A H35A 109.5 . . ?
C36A C35A H35B 109.5 . . ?
C36A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C36B C37B H37A 109.5 . . ?
C36B C37B H37B 109.5 . . ?
C36B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36B C35B H35D 109.5 . . ?
C36B C35B H35E 109.5 . . ?
C36B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C20 C21 N3 -0.9(4) . . . . ?
N2 C20 C21 C22 178.5(4) . . . . ?
N2 C19 B1 N1 -147.8(4) . . . . ?
N5 C30 B020 N4 -35.9(9) . . . . ?
N5 C33 C32 N6 2.4(5) . . . . ?
N5 C33 C32 C31 -178.2(4) . . . . ?
N3 C19 B1 N1 39.4(7) . . . . ?
N1 C1 C6 C5 -171.9(3) . . . . ?
N1 C1 C6 C7 10.5(6) . . . . ?
N1 C1 C2 C3 172.6(3) . . . . ?
N1 C1 C2 C11 -11.2(6) . . . . ?
N6 C30 B020 N4 146.3(6) . . . . ?
N4 C41 C46 C45 166.5(5) . . . . ?
N4 C41 C46 C55 -15.0(8) . . . . ?
C20 N2 C19 N3 -0.5(4) . . . . ?
C20 N2 C19 B1 -174.7(4) . . . . ?
C20 N2 C24 C25 61.3(5) . . . . ?
C20 N2 C24 C26 -67.0(5) . . . . ?
C1 N1 B1 C19 179.6(4) . . . . ?
C1 C6 C5 C4 -2.5(6) . . . . ?
C1 C6 C7 C9 58.3(5) . . . . ?
C1 C6 C7 C10 -66.0(5) . . . . ?
C1 C6 C7 C8 176.0(4) . . . . ?
C1 C2 C11 C14 -58.2(5) . . . . ?
C1 C2 C11 C13 64.2(5) . . . . ?
C1 C2 C11 C12 -176.8(4) . . . . ?
C19 N2 C20 C21 0.9(4) . . . . ?
C19 N2 C20 C23 177.5(4) . . . . ?
C19 N2 C24 C25 -120.8(4) . . . . ?
C19 N2 C24 C26 110.8(5) . . . . ?
C19 N3 C21 C20 0.7(4) . . . . ?
C19 N3 C21 C22 -178.8(4) . . . . ?
C19 N3 C27 C29 -108.9(5) . . . . ?
C19 N3 C27 C28 122.3(4) . . . . ?
C21 N3 C19 N2 -0.1(4) . . . . ?
C21 N3 C19 B1 173.7(4) . . . . ?
C21 N3 C27 C29 76.1(5) . . . . ?
C21 N3 C27 C28 -52.6(6) . . . . ?
C6 C1 C2 C3 -6.0(6) . . . . ?
C6 C1 C2 C11 170.2(4) . . . . ?
C43 C42 C47 C48 -134.8(5) . . . . ?
C43 C42 C47 C49 103.8(5) . . . . ?
C43 C42 C47 C50 -14.7(7) . . . . ?
C43 C42 C41 N4 -168.5(4) . . . . ?
C43 C42 C41 C46 4.5(7) . . . . ?
C43 C44 C45 C46 1.7(7) . . . . ?
C43 C44 C51 C53A -171.6(6) . . . . ?
C43 C44 C51 C52A -51.5(7) . . . . ?
C43 C44 C51 C54A 66.5(8) . . . . ?
C43 C44 C51 C52B -13.4(15) . . . . ?
C43 C44 C51 C53B -135.0(18) . . . . ?
C43 C44 C51 C54B 106.9(15) . . . . ?
C4 C3 C2 C1 0.9(6) . . . . ?
C4 C3 C2 C11 -175.5(4) . . . . ?
C42 C43 C44 C45 -3.7(6) . . . . ?
C42 C43 C44 C51 177.1(4) . . . . ?
C42 C41 C46 C45 -6.3(7) . . . . ?
C42 C41 C46 C55 172.2(5) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C3 C4 C15 C18 175.5(5) . . . . ?
C3 C4 C15 C16 55.6(6) . . . . ?
C3 C4 C15 C17 -64.5(7) . . . . ?
C3 C2 C11 C14 118.0(4) . . . . ?
C3 C2 C11 C13 -119.6(4) . . . . ?
C3 C2 C11 C12 -0.7(6) . . . . ?
C5 C6 C7 C9 -119.2(4) . . . . ?
C5 C6 C7 C10 116.4(4) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C5 C4 C3 C2 3.0(6) . . . . ?
C5 C4 C15 C18 -5.4(7) . . . . ?
C5 C4 C15 C16 -125.3(5) . . . . ?
C5 C4 C15 C17 114.5(6) . . . . ?
C2 C1 C6 C5 6.7(6) . . . . ?
C2 C1 C6 C7 -170.9(4) . . . . ?
C30 N5 C33 C32 -2.0(5) . . . . ?
C30 N5 C33 C34 179.3(4) . . . . ?
C30 N5 C39 C38 -116.1(5) . . . . ?
C30 N5 C39 C40 115.5(5) . . . . ?
C30 N6 C32 C33 -1.9(5) . . . . ?
C30 N6 C32 C31 178.6(5) . . . . ?
C30 N6 C36A C35A 92.4(18) . . . . ?
C30 N6 C36A C37A -75.5(14) . . . . ?
C30 N6 C36B C37B -95.5(11) . . . . ?
C30 N6 C36B C35B 114.8(13) . . . . ?
C24 N2 C20 C21 179.1(4) . . . . ?
C24 N2 C20 C23 -4.3(6) . . . . ?
C24 N2 C19 N3 -178.7(4) . . . . ?
C24 N2 C19 B1 7.1(6) . . . . ?
C33 N5 C30 N6 0.8(5) . . . . ?
C33 N5 C30 B020 -177.3(5) . . . . ?
C33 N5 C39 C38 61.0(6) . . . . ?
C33 N5 C39 C40 -67.4(6) . . . . ?
C44 C43 C42 C47 179.5(4) . . . . ?
C44 C43 C42 C41 0.6(6) . . . . ?
C44 C45 C46 C41 3.2(8) . . . . ?
C44 C45 C46 C55 -175.5(5) . . . . ?
C32 N6 C30 N5 0.7(5) . . . . ?
C32 N6 C30 B020 179.0(4) . . . . ?
C32 N6 C36A C35A -92.6(18) . . . . ?
C32 N6 C36A C37A 99.5(11) . . . . ?
C32 N6 C36B C37B 86.5(11) . . . . ?
C32 N6 C36B C35B -63.2(15) . . . . ?
C27 N3 C19 N2 -175.8(3) . . . . ?
C27 N3 C19 B1 -2.0(6) . . . . ?
C27 N3 C21 C20 176.2(4) . . . . ?
C27 N3 C21 C22 -3.3(6) . . . . ?
C47 C42 C41 N4 12.8(6) . . . . ?
C47 C42 C41 C46 -174.3(4) . . . . ?
C41 N4 B020 C30 -173.3(5) . . . . ?
C41 C42 C47 C48 44.0(6) . . . . ?
C41 C42 C47 C49 -77.4(6) . . . . ?
C41 C42 C47 C50 164.1(5) . . . . ?
C41 C46 C55 C57 -52.1(8) . . . . ?
C41 C46 C55 C58 71.8(9) . . . . ?
C41 C46 C55 C56 -166.5(8) . . . . ?
C41 C46 C55 C2AA -7.1(13) . . . . ?
C41 C46 C55 C1AA -126.0(13) . . . . ?
C41 C46 C55 C0AA 108.0(10) . . . . ?
C23 C20 C21 N3 -177.5(4) . . . . ?
C23 C20 C21 C22 1.9(7) . . . . ?
C45 C44 C51 C53A 9.2(8) . . . . ?
C45 C44 C51 C52A 129.3(6) . . . . ?
C45 C44 C51 C54A -112.7(7) . . . . ?
C45 C44 C51 C52B 167.4(14) . . . . ?
C45 C44 C51 C53B 45.8(19) . . . . ?
C45 C44 C51 C54B -72.3(16) . . . . ?
C45 C46 C55 C57 126.4(6) . . . . ?
C45 C46 C55 C58 -109.7(8) . . . . ?
C45 C46 C55 C56 12.1(9) . . . . ?
C45 C46 C55 C2AA 171.4(11) . . . . ?
C45 C46 C55 C1AA 52.5(13) . . . . ?
C45 C46 C55 C0AA -73.5(11) . . . . ?
C39 N5 C30 N6 178.4(4) . . . . ?
C39 N5 C30 B020 0.2(7) . . . . ?
C39 N5 C33 C32 -179.5(4) . . . . ?
C39 N5 C33 C34 1.8(7) . . . . ?
C7 C6 C5 C4 175.3(4) . . . . ?
C15 C4 C3 C2 -177.9(4) . . . . ?
C15 C4 C5 C6 178.7(4) . . . . ?
C51 C44 C45 C46 -179.1(5) . . . . ?
C34 C33 C32 N6 -179.0(4) . . . . ?
C34 C33 C32 C31 0.5(8) . . . . ?
B1 N1 C1 C6 85.4(5) . . . . ?
B1 N1 C1 C2 -93.2(5) . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C64 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
B020 N4 C41 C42 98.5(6) . . . . ?
B020 N4 C41 C46 -74.6(7) . . . . ?
C67A C66A C65A C70A -1.1(13) . . . . ?
C66A C67A C68A C69A -0.7(18) . . . . ?
C66A C65A C70A C69A 1.4(17) . . . . ?
C65A C70A C69A C68A -1.3(19) . . . . ?
C70A C69A C68A C67A 0.9(19) . . . . ?
C68A C67A C66A C65A 0.8(14) . . . . ?
C67B C66B C65B C70B 0.0 . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C66B C65B C70B C69B 0.0 . . . . ?
C65B C70B C69B C68B 0.0 . . . . ?
C70B C69B C68B C67B 0.0 . . . . ?
C68B C67B C66B C65B 0.0 . . . . ?
C36A N6 C30 N5 175.8(8) . . . . ?
C36A N6 C30 B020 -5.9(10) . . . . ?
C36A N6 C32 C33 -178.3(6) . . . . ?
C36A N6 C32 C31 2.2(7) . . . . ?
C36B N6 C30 N5 -177.9(5) . . . . ?
C36B N6 C30 B020 0.4(7) . . . . ?
C36B N6 C32 C33 176.1(7) . . . . ?
C36B N6 C32 C31 -3.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.649
_oxdiff_exptl_absorpt_empirical_full_min 0.337
####################################################################### 
# 
# 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_klb-95
_database_code_depnum_ccdc_archive 'CCDC 2078018'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Br4, C29 H49 B N3, 2(C6 H6)'
_chemical_formula_sum            'C41 H61 Al B Br4 N3'
_chemical_formula_weight         953.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNB
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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                   10.2658(5)
_cell_length_b                   15.8170(9)
_cell_length_c                   15.9702(11)
_cell_angle_alpha                65.411(6)
_cell_angle_beta                 78.295(5)
_cell_angle_gamma                80.201(4)
_cell_volume                     2298.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8581
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.3800
_cell_measurement_theta_min      3.0720
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21862
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 106.00   1.00    3.30    --  106.49 -99.00  90.00   32
  2  ω     36.00  65.00   1.00    3.30    --  106.49 -99.00 -30.00   29
  3  ω     72.00 106.00   1.00    3.30    --  106.49 -99.00 -30.00   34
  4  ω     67.00 132.00   1.00    3.30    --  106.49 -84.00-109.00   65
  5  ω     72.00 103.00   1.00    3.30    --  106.49 -99.00-120.00   31
  6  ω     34.00  69.00   1.00    3.30    --  106.49 -99.00-120.00   35
  7  ω     38.00 111.00   1.00    3.30    --  106.49-125.00-120.00   73
  8  ω     35.00  64.00   1.00    3.30    --  106.49 -57.00  30.00   29
  9  ω     35.00  70.00   1.00    3.30    --  106.49 -99.00  90.00   35
 10  ω     34.00  66.00   1.00    3.30    --  106.49 -57.00  90.00   32
 11  ω     36.00  77.00   1.00    3.30    --  106.49   0.00 120.00   41
 12  ω     93.00 177.00   1.00    3.30    --  106.49   0.00 120.00   84
 13  ω    101.00 157.00   1.00    3.30    --  106.49  84.00  10.00   56
 14  ω    139.00 178.00   1.00    3.30    --  106.49  19.00 -30.00   39
 15  ω    125.00 178.00   1.00    3.30    --  106.49 125.00-150.00   53
 16  ω    129.00 178.00   1.00    3.30    --  106.49 125.00 -90.00   49
 17  ω     95.00 121.00   1.00    3.30    --  106.49 125.00-150.00   26
 18  ω     95.00 121.00   1.00    3.30    --  106.49 125.00 -90.00   26
 19  ω     94.00 124.00   1.00    3.30    --  106.49  19.00 -30.00   30
 20  ω     95.00 166.00   1.00    3.30    --  106.49  19.00-180.00   71
 21  ω     36.00  66.00   1.00    3.30    --  106.49 -57.00 -60.00   30
 22  ω     39.00  66.00   1.00    3.30    --  106.49 -57.00-120.00   27
 23  ω     35.00  64.00   1.00    3.30    --  106.49 -84.00-109.00   29
 24  ω     34.00 104.00   1.00    3.30    --  106.49 -99.00  30.00   70
 25  ω    -21.00  40.00   1.00    0.50    --   48.32 -84.00-109.00   61
 26  ω    -24.00  27.00   1.00    0.50    --   48.32 -19.00 -30.00   51
 27  ω    -74.00  24.00   1.00    0.50    --  -48.32  84.00  10.00   98
 28  ω    -62.00  24.00   1.00    0.50    --  -48.32  57.00 150.00   86
 29  ω    -83.00 -39.00   1.00    3.30    --  -86.25  84.00  10.00   44
 30  ω    -43.00 -13.00   1.00    3.30    --  -86.25  38.00 -60.00   30
 31  ω   -114.00 -88.00   1.00    3.30    --  -86.25 -84.00-109.00   26
 32  ω   -120.00 -73.00   1.00    0.50    --  -48.32-125.00 -30.00   47
 33  ω   -150.00-122.00   1.00    3.30    --  -86.25 -84.00-109.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0777351000
_diffrn_orient_matrix_UB_12      0.0855813000
_diffrn_orient_matrix_UB_13      -0.0610468000
_diffrn_orient_matrix_UB_21      -0.0521637000
_diffrn_orient_matrix_UB_22      0.0428641000
_diffrn_orient_matrix_UB_23      0.0726923000
_diffrn_orient_matrix_UB_31      0.1222416000
_diffrn_orient_matrix_UB_32      -0.0491858000
_diffrn_orient_matrix_UB_33      0.0499308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6907
_reflns_number_total             8060
_reflns_odcompleteness_completeness 98.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8060
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+5.1920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47B-C46B = C47B-C42B = C43B-C42B = C44B-C43B = C45B-C44B = C46B-C45B
 1.38 with sigma of 0.02
 C33-C34 \\sim C34-C35 \\sim C35-C30 \\sim C30-C31 \\sim C31-C32 \\sim C32-C33
 with sigma of 0.02
 C33-C31 \\sim C33-C31 \\sim C30-C34 \\sim C30-C32 \\sim C32-C34 \\sim C31-C35
 with sigma of 0.04
 C46A-C47A \\sim C47A-C42A \\sim C42A-C43A \\sim C43A-C44A \\sim C44A-C45A
\\sim C45A-C46A
 with sigma of 0.02
 C46A-C44A \\sim C46A-C44A \\sim C43A-C47A \\sim C43A-C45A \\sim C45A-C47A
\\sim C44A-C42A
 with sigma of 0.04
 C41-C36 \\sim C36-C37 \\sim C37-C38 \\sim C38-C39 \\sim C39-C40 \\sim C40-C41
 with sigma of 0.02
 C41-C39 \\sim C41-C39 \\sim C38-C36 \\sim C38-C40 \\sim C40-C36 \\sim C39-C37
 with sigma of 0.04
 C44B-C43B \\sim C43B-C42B \\sim C42B-C47B \\sim C47B-C46B \\sim C46B-C45B
\\sim C45B-C44B
 with sigma of 0.02
 C44B-C46B \\sim C44B-C46B \\sim C47B-C43B \\sim C47B-C45B \\sim C45B-C43B
\\sim C46B-C42B
 with sigma of 0.04
3. Restrained planarity
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
 C42A, C43A, C44A, C45A, C46A, C47A
 with sigma of 0.1
 C36, C37, C38, C39, C40, C41
 with sigma of 0.1
 C42B, C43B, C44B, C45B, C46B, C47B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42A, C43A, C44A, C45A, C46A, C47A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42B, C43B, C44B, C45B, C46B, C47B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C42B(0.5) H42B(0.5) C43B(0.5) H43B(0.5) C44B(0.5) H44B(0.5)
 C45B(0.5) H45B(0.5) C46B(0.5) H46B(0.5) C47B(0.5) H47B(0.5) C30(0.5) H30(0.5)
 C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5)
 C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5) C42A(0.5) H42A(0.5)
 C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5) C46A(0.5)
 H46A(0.5) C47A(0.5) H47A(0.5)
7.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B),
 C47B(H47B), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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
Br1 Br 0.09123(7) 0.84539(4) 0.01486(4) 0.06852(19) Uani 1 1 d . . . . .
Br2 Br 0.01352(6) 0.69423(4) 0.26659(4) 0.0688(2) Uani 1 1 d . . . . .
Br3 Br 0.30862(6) 0.83464(4) 0.18197(5) 0.06326(18) Uani 1 1 d . . . . .
Br4 Br 0.31660(5) 0.62809(4) 0.12554(4) 0.04913(15) Uani 1 1 d . . . . .
Al1 Al 0.18137(12) 0.75122(8) 0.14704(8) 0.0323(3) Uani 1 1 d . . . . .
N1 N 0.5768(3) 0.7042(2) 0.4468(2) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.6458(3) 0.7004(2) 0.2069(2) 0.0259(6) Uani 1 1 d . . . . .
N3 N 0.6595(3) 0.8386(2) 0.1993(2) 0.0281(6) Uani 1 1 d . . . . .
C1 C 0.5454(3) 0.6883(2) 0.5406(2) 0.0222(7) Uani 1 1 d . . . . .
C2 C 0.4115(4) 0.7088(2) 0.5772(2) 0.0241(7) Uani 1 1 d . . . . .
C3 C 0.3860(4) 0.6952(2) 0.6707(3) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.298702 0.707930 0.695875 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4841(4) 0.6637(2) 0.7285(2) 0.0248(7) Uani 1 1 d . . . . .
C5 C 0.6131(4) 0.6423(2) 0.6904(2) 0.0246(7) Uani 1 1 d . . . . .
H5 H 0.679423 0.619757 0.728467 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6477(3) 0.6532(2) 0.5977(2) 0.0233(7) Uani 1 1 d . . . . .
C7 C 0.7935(4) 0.6287(3) 0.5608(3) 0.0295(8) Uani 1 1 d . . . . .
C8 C 0.8530(4) 0.7179(3) 0.4873(3) 0.0393(9) Uani 1 1 d . . . . .
H8A H 0.803605 0.743872 0.435727 0.059 Uiso 1 1 calc R U . . .
H8B H 0.944784 0.702957 0.465993 0.059 Uiso 1 1 calc R U . . .
H8C H 0.847603 0.762599 0.514437 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8834(4) 0.5885(3) 0.6381(3) 0.0393(9) Uani 1 1 d . . . . .
H9A H 0.883944 0.633982 0.663170 0.059 Uiso 1 1 calc R U . . .
H9B H 0.972793 0.573418 0.612347 0.059 Uiso 1 1 calc R U . . .
H9C H 0.849298 0.533033 0.686640 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8017(4) 0.5533(3) 0.5225(3) 0.0389(9) Uani 1 1 d . . . . .
H10A H 0.775464 0.496101 0.572438 0.058 Uiso 1 1 calc R U . . .
H10B H 0.891793 0.543184 0.494527 0.058 Uiso 1 1 calc R U . . .
H10C H 0.743024 0.573310 0.476603 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2961(4) 0.7452(3) 0.5180(3) 0.0340(9) Uani 1 1 d . . . . .
C12 C 0.1634(4) 0.7621(4) 0.5756(3) 0.0499(12) Uani 1 1 d . . . . .
H12A H 0.142789 0.705007 0.627715 0.075 Uiso 1 1 calc R U . . .
H12B H 0.093538 0.783004 0.537495 0.075 Uiso 1 1 calc R U . . .
H12C H 0.170583 0.808872 0.597556 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3220(5) 0.8400(3) 0.4365(3) 0.0452(11) Uani 1 1 d . . . . .
H13A H 0.330797 0.884816 0.460633 0.068 Uiso 1 1 calc R U . . .
H13B H 0.248436 0.861495 0.401629 0.068 Uiso 1 1 calc R U . . .
H13C H 0.402776 0.832691 0.396641 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2759(4) 0.6727(3) 0.4822(3) 0.0391(10) Uani 1 1 d . . . . .
H14A H 0.358814 0.656695 0.449275 0.059 Uiso 1 1 calc R U . . .
H14B H 0.209802 0.698344 0.441088 0.059 Uiso 1 1 calc R U . . .
H14C H 0.246370 0.617671 0.533984 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4471(4) 0.6542(3) 0.8297(3) 0.0317(8) Uani 1 1 d . . . . .
C16 C 0.3822(6) 0.7470(3) 0.8324(3) 0.0492(12) Uani 1 1 d . . . . .
H16A H 0.444446 0.793419 0.801039 0.074 Uiso 1 1 calc R U . . .
H16B H 0.356891 0.740249 0.895992 0.074 Uiso 1 1 calc R U . . .
H16C H 0.304247 0.766026 0.801973 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3522(6) 0.5779(4) 0.8819(3) 0.0522(12) Uani 1 1 d . . . . .
H17A H 0.271699 0.595525 0.854388 0.078 Uiso 1 1 calc R U . . .
H17B H 0.330883 0.569836 0.946019 0.078 Uiso 1 1 calc R U . . .
H17C H 0.394451 0.520243 0.878266 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5691(5) 0.6255(4) 0.8805(3) 0.0483(11) Uani 1 1 d . . . . .
H18A H 0.615118 0.568869 0.876438 0.072 Uiso 1 1 calc R U . . .
H18B H 0.540475 0.615525 0.944683 0.072 Uiso 1 1 calc R U . . .
H18C H 0.628162 0.674128 0.852151 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6356(3) 0.7508(2) 0.2583(2) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.6764(4) 0.7574(3) 0.1141(3) 0.0326(8) Uani 1 1 d . . . . .
C21 C 0.6854(4) 0.8442(3) 0.1096(3) 0.0332(8) Uani 1 1 d . . . . .
C22 C 0.6554(4) 0.9146(3) 0.2325(3) 0.0367(9) Uani 1 1 d . . . . .
H22 H 0.625765 0.887843 0.299837 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7957(5) 0.9425(4) 0.2186(4) 0.0511(12) Uani 1 1 d . . . . .
H23A H 0.853769 0.888164 0.248490 0.077 Uiso 1 1 calc R U . . .
H23B H 0.793023 0.987174 0.245270 0.077 Uiso 1 1 calc R U . . .
H23C H 0.828592 0.969672 0.153218 0.077 Uiso 1 1 calc R U . . .
C24 C 0.5542(6) 0.9952(3) 0.1913(5) 0.0615(15) Uani 1 1 d . . . . .
H24A H 0.585650 1.029009 0.126617 0.092 Uiso 1 1 calc R U . . .
H24B H 0.541710 1.036075 0.223585 0.092 Uiso 1 1 calc R U . . .
H24C H 0.470769 0.971957 0.197530 0.092 Uiso 1 1 calc R U . . .
C25 C 0.6324(4) 0.5989(3) 0.2413(3) 0.0326(8) Uani 1 1 d . . . . .
H25 H 0.605477 0.588601 0.191044 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5250(5) 0.5664(3) 0.3242(3) 0.0395(9) Uani 1 1 d . . . . .
H26A H 0.552483 0.569072 0.376950 0.059 Uiso 1 1 calc R U . . .
H26B H 0.510515 0.503318 0.337898 0.059 Uiso 1 1 calc R U . . .
H26C H 0.443668 0.606152 0.310513 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7674(5) 0.5437(3) 0.2592(4) 0.0479(11) Uani 1 1 d . . . . .
H27A H 0.831345 0.566177 0.203778 0.072 Uiso 1 1 calc R U . . .
H27B H 0.759871 0.478763 0.276180 0.072 Uiso 1 1 calc R U . . .
H27C H 0.796513 0.551338 0.308882 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6914(5) 0.7242(4) 0.0379(3) 0.0499(12) Uani 1 1 d . . . . .
H28A H 0.751051 0.667951 0.051654 0.075 Uiso 1 1 calc R U . . .
H28B H 0.727215 0.771325 -0.019661 0.075 Uiso 1 1 calc R U . . .
H28C H 0.605725 0.711963 0.032575 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7125(6) 0.9309(3) 0.0243(3) 0.0507(12) Uani 1 1 d . . . . .
H29A H 0.630461 0.970239 0.011897 0.076 Uiso 1 1 calc R U . . .
H29B H 0.749656 0.914499 -0.027714 0.076 Uiso 1 1 calc R U . . .
H29C H 0.774632 0.963754 0.034093 0.076 Uiso 1 1 calc R U . . .
B1 B 0.6025(4) 0.7199(3) 0.3637(3) 0.0254(8) Uani 1 1 d . . . . .
C42B C 0.0834(16) 1.0308(13) 0.2641(13) 0.108(4) Uani 0.5 1 d D U P A -2
H42B H 0.074838 1.017640 0.213988 0.130 Uiso 0.5 1 calc R U P A -2
C43B C 0.0075(14) 0.9912(11) 0.3491(11) 0.103(4) Uani 0.5 1 d D U P A -2
H43B H -0.051400 0.948826 0.357434 0.124 Uiso 0.5 1 calc R U P A -2
C44B C 0.0165(14) 1.0128(10) 0.4216(11) 0.103(3) Uani 0.5 1 d D U P A -2
H44B H -0.036639 0.985680 0.478709 0.124 Uiso 0.5 1 calc R U P A -2
C45B C 0.1040(15) 1.0743(11) 0.4106(12) 0.103(4) Uani 0.5 1 d D U P A -2
H45B H 0.112816 1.087404 0.460721 0.123 Uiso 0.5 1 calc R U P A -2
C46B C 0.1779(18) 1.1162(14) 0.3260(13) 0.110(4) Uani 0.5 1 d D U P A -2
H46B H 0.231877 1.162001 0.316318 0.132 Uiso 0.5 1 calc R U P A -2
C47B C 0.1722(18) 1.0902(14) 0.2552(14) 0.115(4) Uani 0.5 1 d D U P A -2
H47B H 0.230113 1.113686 0.199672 0.138 Uiso 0.5 1 calc R U P A -2
C30 C 0.561(2) 1.042(2) 0.4264(17) 0.047(4) Uani 0.5 1 d D U P B -1
H30 H 0.613877 1.072749 0.370264 0.056 Uiso 0.5 1 calc R U P B -1
C31 C 0.4435(19) 1.087(2) 0.4531(17) 0.041(4) Uani 0.5 1 d D U P B -1
H31 H 0.416647 1.148227 0.414799 0.049 Uiso 0.5 1 calc R U P B -1
C32 C 0.366(2) 1.0421(19) 0.5362(17) 0.042(4) Uani 0.5 1 d D U P B -1
H32 H 0.286813 1.072352 0.554437 0.050 Uiso 0.5 1 calc R U P B -1
C33 C 0.406(2) 0.9529(18) 0.5921(15) 0.041(4) Uani 0.5 1 d D U P B -1
H33 H 0.353034 0.922656 0.648495 0.050 Uiso 0.5 1 calc R U P B -1
C34 C 0.521(2) 0.907(2) 0.5663(16) 0.040(4) Uani 0.5 1 d D U P B -1
H34 H 0.547306 0.846453 0.604956 0.048 Uiso 0.5 1 calc R U P B -1
C35 C 0.600(2) 0.952(2) 0.4832(18) 0.043(4) Uani 0.5 1 d D U P B -1
H35 H 0.678892 0.920978 0.465247 0.052 Uiso 0.5 1 calc R U P B -1
C36 C -0.0031(12) 1.3314(11) 0.0879(10) 0.090(4) Uani 0.5 1 d D U P C -1
H36 H -0.015266 1.268622 0.108244 0.108 Uiso 0.5 1 calc R U P C -1
C37 C -0.0296(13) 1.3945(13) 0.0018(10) 0.095(4) Uani 0.5 1 d D U P C -1
H37 H -0.059199 1.373506 -0.036827 0.113 Uiso 0.5 1 calc R U P C -1
C38 C -0.014(3) 1.4870(17) -0.0290(17) 0.107(7) Uani 0.5 1 d D U P C -1
H38 H -0.033329 1.528312 -0.087672 0.129 Uiso 0.5 1 calc R U P C -1
C39 C 0.031(3) 1.5187(16) 0.0282(17) 0.092(5) Uani 0.5 1 d D U P C -1
H39 H 0.044551 1.581130 0.008139 0.110 Uiso 0.5 1 calc R U P C -1
C40 C 0.0532(13) 1.4562(10) 0.1140(11) 0.086(3) Uani 0.5 1 d D U P C -1
H40 H 0.077424 1.477070 0.154679 0.103 Uiso 0.5 1 calc R U P C -1
C41 C 0.0415(13) 1.3637(10) 0.1423(10) 0.087(3) Uani 0.5 1 d D U P C -1
H41 H 0.064451 1.321929 0.199849 0.105 Uiso 0.5 1 calc R U P C -1
C42A C 0.0488(12) 1.1080(8) 0.1982(7) 0.077(3) Uani 0.5 1 d D U P D -1
H42A H 0.002275 1.081454 0.172406 0.092 Uiso 0.5 1 calc R U P D -1
C43A C 0.0211(10) 1.2016(8) 0.1810(7) 0.066(3) Uani 0.5 1 d D U P D -1
H43A H -0.040418 1.238719 0.141733 0.079 Uiso 0.5 1 calc R U P D -1
C44A C 0.0852(11) 1.2391(8) 0.2227(8) 0.069(3) Uani 0.5 1 d D U P D -1
H44A H 0.069540 1.302657 0.209910 0.083 Uiso 0.5 1 calc R U P D -1
C45A C 0.1714(12) 1.1845(7) 0.2824(8) 0.064(3) Uani 0.5 1 d D U P D -1
H45A H 0.210333 1.209688 0.313528 0.076 Uiso 0.5 1 calc R U P D -1
C46A C 0.2007(14) 1.0934(7) 0.2968(10) 0.063(3) Uani 0.5 1 d D U P D -1
H46A H 0.260704 1.056644 0.337453 0.076 Uiso 0.5 1 calc R U P D -1
C47A C 0.1433(17) 1.0535(9) 0.2523(10) 0.080(4) Uani 0.5 1 d D U P D -1
H47A H 0.168253 0.991918 0.258957 0.097 Uiso 0.5 1 calc R U P D -1


_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
Br1 Al1 2.2887(12) . ?
Br2 Al1 2.2778(13) . ?
Br3 Al1 2.2921(12) . ?
Br4 Al1 2.2981(13) . ?
N1 C1 1.389(5) . ?
N1 B1 1.224(5) . ?
N2 C19 1.342(5) . ?
N2 C20 1.380(5) . ?
N2 C25 1.486(5) . ?
N3 C19 1.346(5) . ?
N3 C21 1.370(5) . ?
N3 C22 1.494(5) . ?
C1 C2 1.420(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.391(5) . ?
C2 C11 1.549(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(5) . ?
C4 C5 1.390(5) . ?
C4 C15 1.532(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 C7 1.540(5) . ?
C7 C8 1.538(6) . ?
C7 C9 1.545(5) . ?
C7 C10 1.535(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.531(6) . ?
C11 C13 1.544(6) . ?
C11 C14 1.537(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.520(6) . ?
C15 C17 1.529(6) . ?
C15 C18 1.531(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 B1 1.527(5) . ?
C20 C21 1.361(6) . ?
C20 C28 1.486(6) . ?
C21 C29 1.495(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.524(6) . ?
C22 C24 1.505(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.505(6) . ?
C25 C27 1.519(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C42B H42B 0.9300 . ?
C42B C43B 1.368(12) . ?
C42B C47B 1.364(12) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.360(11) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.369(11) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.361(12) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.368(12) . ?
C47B H47B 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.376(11) . ?
C30 C35 1.379(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.363(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.370(14) . ?
C36 C41 1.355(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.361(16) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.354(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.359(14) . ?
C41 H41 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.378(12) . ?
C42A C47A 1.367(12) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.366(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.356(11) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.351(11) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.386(11) . ?
C47A H47A 0.9300 . ?

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
Br1 Al1 Br3 109.78(5) . . ?
Br1 Al1 Br4 110.41(5) . . ?
Br2 Al1 Br1 109.25(5) . . ?
Br2 Al1 Br3 110.32(5) . . ?
Br2 Al1 Br4 108.89(5) . . ?
Br3 Al1 Br4 108.18(5) . . ?
B1 N1 C1 178.6(4) . . ?
C19 N2 C20 109.0(3) . . ?
C19 N2 C25 127.2(3) . . ?
C20 N2 C25 123.8(3) . . ?
C19 N3 C21 109.6(3) . . ?
C19 N3 C22 122.1(3) . . ?
C21 N3 C22 128.3(3) . . ?
N1 C1 C2 119.3(3) . . ?
N1 C1 C6 119.5(3) . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 C11 123.0(3) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C11 119.9(3) . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 123.6(3) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C15 119.7(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C15 122.9(3) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0(3) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C7 122.6(3) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 119.7(3) . . ?
C6 C7 C9 112.2(3) . . ?
C8 C7 C6 109.5(3) . . ?
C8 C7 C9 106.1(3) . . ?
C10 C7 C6 110.7(3) . . ?
C10 C7 C8 112.2(3) . . ?
C10 C7 C9 106.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 111.4(3) . . ?
C12 C11 C13 106.1(4) . . ?
C12 C11 C14 106.7(4) . . ?
C13 C11 C2 111.1(3) . . ?
C14 C11 C2 110.4(3) . . ?
C14 C11 C13 111.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C4 109.8(3) . . ?
C16 C15 C17 110.9(4) . . ?
C16 C15 C18 107.8(4) . . ?
C17 C15 C4 108.8(3) . . ?
C17 C15 C18 107.1(4) . . ?
C18 C15 C4 112.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 N3 107.4(3) . . ?
N2 C19 B1 129.0(3) . . ?
N3 C19 B1 123.6(3) . . ?
N2 C20 C28 123.0(4) . . ?
C21 C20 N2 107.2(3) . . ?
C21 C20 C28 129.8(4) . . ?
N3 C21 C29 125.5(4) . . ?
C20 C21 N3 106.8(3) . . ?
C20 C21 C29 127.7(4) . . ?
N3 C22 H22 106.6 . . ?
N3 C22 C23 110.2(4) . . ?
N3 C22 C24 112.3(4) . . ?
C23 C22 H22 106.6 . . ?
C24 C22 H22 106.6 . . ?
C24 C22 C23 114.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25 107.1 . . ?
N2 C25 C26 112.5(3) . . ?
N2 C25 C27 109.8(3) . . ?
C26 C25 H25 107.1 . . ?
C26 C25 C27 113.0(4) . . ?
C27 C25 H25 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 B1 C19 173.5(4) . . ?
C43B C42B H42B 121.1 . . ?
C47B C42B H42B 121.1 . . ?
C47B C42B C43B 117.8(15) . . ?
C42B C43B H43B 119.4 . . ?
C44B C43B C42B 121.3(15) . . ?
C44B C43B H43B 119.4 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 120.0(14) . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B H45B 120.2 . . ?
C46B C45B C44B 119.6(13) . . ?
C46B C45B H45B 120.2 . . ?
C45B C46B H46B 120.3 . . ?
C45B C46B C47B 119.4(14) . . ?
C47B C46B H46B 120.3 . . ?
C42B C47B C46B 121.6(15) . . ?
C42B C47B H47B 119.2 . . ?
C46B C47B H47B 119.2 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C35 119.9(10) . . ?
C35 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(10) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(10) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(10) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(10) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.7(11) . . ?
C34 C35 H35 120.2 . . ?
C37 C36 H36 121.2 . . ?
C41 C36 H36 121.2 . . ?
C41 C36 C37 117.7(13) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.2(14) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(13) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.1(13) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.8(13) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C40 120.9(13) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43A C42A H42A 119.4 . . ?
C47A C42A H42A 119.4 . . ?
C47A C42A C43A 121.2(9) . . ?
C42A C43A H43A 120.5 . . ?
C44A C43A C42A 119.0(9) . . ?
C44A C43A H43A 120.5 . . ?
C43A C44A H44A 119.7 . . ?
C45A C44A C43A 120.5(9) . . ?
C45A C44A H44A 119.7 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0(9) . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 119.3 . . ?
C45A C46A C47A 121.4(11) . . ?
C47A C46A H46A 119.3 . . ?
C42A C47A C46A 117.5(10) . . ?
C42A C47A H47A 121.2 . . ?
C46A C47A H47A 121.2 . . ?

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
N1 C1 C2 C3 -177.5(3) . . . . ?
N1 C1 C2 C11 2.3(5) . . . . ?
N1 C1 C6 C5 177.1(3) . . . . ?
N1 C1 C6 C7 -1.9(5) . . . . ?
N2 C20 C21 N3 -0.3(4) . . . . ?
N2 C20 C21 C29 -178.0(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C11 C12 -179.4(4) . . . . ?
C1 C2 C11 C13 -61.3(5) . . . . ?
C1 C2 C11 C14 62.2(5) . . . . ?
C1 C6 C7 C8 64.6(4) . . . . ?
C1 C6 C7 C9 -177.9(3) . . . . ?
C1 C6 C7 C10 -59.6(5) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
C2 C1 C6 C7 179.0(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C3 C4 C15 177.8(3) . . . . ?
C3 C2 C11 C12 0.3(5) . . . . ?
C3 C2 C11 C13 118.4(4) . . . . ?
C3 C2 C11 C14 -118.0(4) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C15 C16 -55.8(5) . . . . ?
C3 C4 C15 C17 65.7(5) . . . . ?
C3 C4 C15 C18 -175.8(4) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C7 179.4(3) . . . . ?
C5 C4 C15 C16 124.0(4) . . . . ?
C5 C4 C15 C17 -114.6(4) . . . . ?
C5 C4 C15 C18 3.9(5) . . . . ?
C5 C6 C7 C8 -114.3(4) . . . . ?
C5 C6 C7 C9 3.2(5) . . . . ?
C5 C6 C7 C10 121.5(4) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
C6 C1 C2 C11 -178.6(3) . . . . ?
C11 C2 C3 C4 -179.3(3) . . . . ?
C15 C4 C5 C6 -178.3(3) . . . . ?
C19 N2 C20 C21 0.2(4) . . . . ?
C19 N2 C20 C28 -178.4(4) . . . . ?
C19 N2 C25 C26 38.1(5) . . . . ?
C19 N2 C25 C27 -88.6(5) . . . . ?
C19 N3 C21 C20 0.3(4) . . . . ?
C19 N3 C21 C29 178.0(4) . . . . ?
C19 N3 C22 C23 110.5(4) . . . . ?
C19 N3 C22 C24 -121.2(4) . . . . ?
C20 N2 C19 N3 -0.1(4) . . . . ?
C20 N2 C19 B1 179.5(4) . . . . ?
C20 N2 C25 C26 -144.4(4) . . . . ?
C20 N2 C25 C27 88.8(4) . . . . ?
C21 N3 C19 N2 -0.1(4) . . . . ?
C21 N3 C19 B1 -179.7(3) . . . . ?
C21 N3 C22 C23 -70.0(5) . . . . ?
C21 N3 C22 C24 58.4(6) . . . . ?
C22 N3 C19 N2 179.5(3) . . . . ?
C22 N3 C19 B1 -0.1(5) . . . . ?
C22 N3 C21 C20 -179.3(4) . . . . ?
C22 N3 C21 C29 -1.6(7) . . . . ?
C25 N2 C19 N3 177.7(3) . . . . ?
C25 N2 C19 B1 -2.7(6) . . . . ?
C25 N2 C20 C21 -177.6(3) . . . . ?
C25 N2 C20 C28 3.7(6) . . . . ?
C28 C20 C21 N3 178.2(4) . . . . ?
C28 C20 C21 C29 0.5(8) . . . . ?
C42B C43B C44B C45B -0.7(15) . . . . ?
C43B C42B C47B C46B -5(3) . . . . ?
C43B C44B C45B C46B 2(2) . . . . ?
C44B C45B C46B C47B -6(3) . . . . ?
C45B C46B C47B C42B 7(3) . . . . ?
C47B C42B C43B C44B 2.2(17) . . . . ?
C30 C31 C32 C33 0.0(19) . . . . ?
C31 C30 C35 C34 0(3) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C30 0(3) . . . . ?
C35 C30 C31 C32 0.3(19) . . . . ?
C36 C37 C38 C39 0.3(15) . . . . ?
C37 C36 C41 C40 3.1(19) . . . . ?
C37 C38 C39 C40 -1.9(19) . . . . ?
C38 C39 C40 C41 4(2) . . . . ?
C39 C40 C41 C36 -5(3) . . . . ?
C41 C36 C37 C38 -0.8(15) . . . . ?
C42A C43A C44A C45A -2.2(14) . . . . ?
C43A C42A C47A C46A 6(2) . . . . ?
C43A C44A C45A C46A 4.1(19) . . . . ?
C44A C45A C46A C47A -1(2) . . . . ?
C45A C46A C47A C42A -4(3) . . . . ?
C47A C42A C43A C44A -3.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_klb-113
_database_code_depnum_ccdc_archive 'CCDC 2109195'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Br4, C33 H59 B N5 Si'
_chemical_formula_sum            'C33 H59 Al B Br4 N5 Si'
_chemical_formula_weight         911.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBN
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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'
Si Si 0.2541 0.3302 '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                   11.9613(4)
_cell_length_b                   13.4134(6)
_cell_length_c                   15.2453(6)
_cell_angle_alpha                109.980(4)
_cell_angle_beta                 104.192(3)
_cell_angle_gamma                102.755(3)
_cell_volume                     2100.41(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.9790
_cell_measurement_theta_min      3.2770
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.296
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20493
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 120.00   1.00    0.10    --   48.45  56.00 159.00   85
  2  ω    -23.00  53.00   1.00    0.10    --   48.45 -56.00  16.00   76
  3  ω    -19.00  19.00   1.00    0.10    --  -48.45  56.00 159.00   38
  4  ω    -27.00  27.00   1.00    0.10    --  -48.45  19.00 150.00   54
  5  ω    -61.00 -33.00   1.00    0.10    --  -48.45  56.00 159.00   28
  6  ω   -119.00 -81.00   1.00    0.10    --  -48.45 -56.00  16.00   38
  7  ω    -80.00 -34.00   1.00    0.10    --  -48.45 -56.00  16.00   46
  8  ω    -59.00 -15.00   1.00    0.14    --  -86.25  56.00 159.00   44
  9  ω    -43.00 -13.00   1.00    0.14    --  -86.25  38.00 120.00   30
 10  ω    -43.00 -15.00   1.00    0.14    --  -86.25  38.00   0.00   28
 11  ω    -62.00 -14.00   1.00    0.14    --  -86.25  57.00 -60.00   48
 12  ω   -156.00 -72.00   1.00    0.14    --  -86.25 -56.00  16.00   84
 13  ω     92.00 176.00   1.00    0.14    --  106.49  57.00-120.00   84
 14  ω     92.00 175.00   1.00    0.14    --  106.49  57.00-180.00   83
 15  ω     93.00 155.00   1.00    0.14    --  106.49  56.00 159.00   62
 16  ω     95.00 174.00   1.00    0.14    --  106.49 125.00  60.00   79
 17  ω     95.00 126.00   1.00    0.14    --  106.49 125.00   0.00   31
 18  ω    129.00 178.00   1.00    0.14    --  106.49 125.00   0.00   49
 19  ω     39.00  65.00   1.00    0.14    --  106.49 -57.00-180.00   26
 20  ω     34.00 111.00   1.00    0.14    --  106.49-125.00   0.00   77
 21  ω     34.00 110.00   1.00    0.14    --  106.49-125.00  30.00   76
 22  ω     39.00 105.00   1.00    0.14    --  106.49 -99.00  30.00   66
 23  ω     37.00  64.00   1.00    0.14    --  106.49 -56.00  16.00   27
 24  ω     34.00 106.00   1.00    0.14    --  106.49 -99.00  90.00   72
 25  ω     35.00 106.00   1.00    0.14    --  106.49 -99.00 150.00   71
 26  ω     35.00 106.00   1.00    0.14    --  106.49 -99.00-150.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278533000
_diffrn_orient_matrix_UB_12      0.1073951000
_diffrn_orient_matrix_UB_13      0.0020531000
_diffrn_orient_matrix_UB_21      0.1292729000
_diffrn_orient_matrix_UB_22      0.0724573000
_diffrn_orient_matrix_UB_23      0.0765071000
_diffrn_orient_matrix_UB_31      0.0488055000
_diffrn_orient_matrix_UB_32      -0.0054482000
_diffrn_orient_matrix_UB_33      -0.0855298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6066
_reflns_number_total             7354
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+0.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C33B \\sim Si1-C33A
 with sigma of 0.02
3. Rigid bond restraints
 C33A, C33B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C33B \\sim C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C33A) \\sim Ueq, Uanis(C33B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24)
6.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C5(H5), C3(H3)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33B(H33A,H33B,H33C),
 C33A(H33D,H33E,H33F)
;
_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
Br1 Br 1.02177(4) 0.65082(4) 0.35806(3) 0.04962(13) Uani 1 1 d . . . . .
Br2 Br 1.19595(4) 0.70906(4) 0.19614(3) 0.04943(13) Uani 1 1 d . . . . .
Br3 Br 1.31146(4) 0.89699(3) 0.46838(3) 0.04427(13) Uani 1 1 d . . . . .
Br4 Br 1.02777(4) 0.89704(4) 0.29435(3) 0.05131(14) Uani 1 1 d . . . . .
Al1 Al 1.13973(9) 0.78914(8) 0.33058(7) 0.0287(2) Uani 1 1 d . . . . .
Si1 Si 0.12416(8) 0.32791(7) 0.06304(7) 0.0282(2) Uani 1 1 d D . . . .
N1 N 0.4426(2) 0.3236(2) 0.19287(17) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.3273(2) 0.2784(2) 0.12544(18) 0.0230(5) Uani 1 1 d . . . . .
N3 N 0.2768(2) 0.3582(2) 0.14767(18) 0.0235(5) Uani 1 1 d . . . . .
N5 N 0.6740(2) 0.5154(2) 0.41864(18) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.6394(2) 0.6360(2) 0.35945(19) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.3532(3) 0.4563(3) 0.2272(2) 0.0255(6) Uani 1 1 d . . . . .
H30 H 0.334212 0.522806 0.254682 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5946(3) 0.5269(2) 0.3452(2) 0.0225(6) Uani 1 1 d . . . . .
C27 C 0.6600(3) 0.4072(3) 0.4291(2) 0.0306(7) Uani 1 1 d . . . . .
H27 H 0.583878 0.350430 0.373728 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6400(4) 0.4162(4) 0.5259(3) 0.0471(10) Uani 1 1 d . . . . .
H29A H 0.715545 0.465476 0.582343 0.071 Uiso 1 1 calc R U . . .
H29B H 0.617138 0.341213 0.525604 0.071 Uiso 1 1 calc R U . . .
H29C H 0.574237 0.447618 0.532208 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7639(4) 0.3648(4) 0.4148(3) 0.0470(10) Uani 1 1 d . . . . .
H28A H 0.774629 0.364512 0.353072 0.070 Uiso 1 1 calc R U . . .
H28B H 0.745194 0.288104 0.410878 0.070 Uiso 1 1 calc R U . . .
H28C H 0.839436 0.414094 0.471326 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7675(3) 0.6172(3) 0.4787(2) 0.0327(7) Uani 1 1 d . . . . .
C20 C 0.7460(3) 0.6922(3) 0.4422(2) 0.0313(7) Uani 1 1 d . . . . .
C22 C 0.8726(4) 0.6379(4) 0.5680(3) 0.0521(10) Uani 1 1 d . . . . .
H22A H 0.840970 0.617795 0.615379 0.078 Uiso 1 1 calc R U . . .
H22B H 0.923114 0.717684 0.600028 0.078 Uiso 1 1 calc R U . . .
H22C H 0.922367 0.591848 0.546832 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8216(4) 0.8131(3) 0.4811(3) 0.0472(10) Uani 1 1 d . . . . .
H23A H 0.862834 0.823053 0.434987 0.071 Uiso 1 1 calc R U . . .
H23B H 0.882814 0.836235 0.546620 0.071 Uiso 1 1 calc R U . . .
H23C H 0.768541 0.859480 0.487158 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5831(3) 0.6836(3) 0.2921(3) 0.0336(7) Uani 1 1 d . . . . .
H24 H 0.512975 0.619811 0.235741 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6713(4) 0.7276(4) 0.2465(3) 0.0541(11) Uani 1 1 d . . . . .
H26A H 0.730759 0.800800 0.295805 0.081 Uiso 1 1 calc R U . . .
H26B H 0.625588 0.735962 0.188166 0.081 Uiso 1 1 calc R U . . .
H26C H 0.714352 0.674352 0.226288 0.081 Uiso 1 1 calc R U . . .
C25 C 0.5299(4) 0.7687(4) 0.3431(4) 0.0566(11) Uani 1 1 d . . . . .
H25A H 0.473251 0.734927 0.369995 0.085 Uiso 1 1 calc R U . . .
H25B H 0.485756 0.792330 0.294908 0.085 Uiso 1 1 calc R U . . .
H25C H 0.595996 0.834345 0.397508 0.085 Uiso 1 1 calc R U . . .
C1 C 0.5107(3) 0.2467(2) 0.1816(2) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.6011(3) 0.2597(2) 0.1380(2) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.6789(3) 0.1965(3) 0.1437(2) 0.0261(7) Uani 1 1 d . . . . .
H5 H 0.743301 0.207265 0.118159 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6668(3) 0.1193(3) 0.1845(2) 0.0261(6) Uani 1 1 d . . . . .
C3 C 0.5678(3) 0.1009(3) 0.2166(2) 0.0267(7) Uani 1 1 d . . . . .
H3 H 0.554536 0.043337 0.239592 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4870(3) 0.1616(2) 0.2170(2) 0.0237(6) Uani 1 1 d . . . . .
C7 C 0.6280(3) 0.3411(3) 0.0881(2) 0.0272(7) Uani 1 1 d . . . . .
C9 C 0.5216(3) 0.3795(3) 0.0477(3) 0.0350(8) Uani 1 1 d . . . . .
H9A H 0.447935 0.313511 0.005867 0.053 Uiso 1 1 calc R U . . .
H9B H 0.543541 0.419531 0.008097 0.053 Uiso 1 1 calc R U . . .
H9C H 0.505683 0.429719 0.103661 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7389(3) 0.4440(3) 0.1639(3) 0.0342(8) Uani 1 1 d . . . . .
H10A H 0.717511 0.484719 0.220722 0.051 Uiso 1 1 calc R U . . .
H10B H 0.762922 0.493737 0.132456 0.051 Uiso 1 1 calc R U . . .
H10C H 0.807159 0.419230 0.187162 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6611(3) 0.2818(3) -0.0040(3) 0.0345(8) Uani 1 1 d . . . . .
H8A H 0.739668 0.270687 0.018071 0.052 Uiso 1 1 calc R U . . .
H8B H 0.667173 0.328637 -0.041027 0.052 Uiso 1 1 calc R U . . .
H8C H 0.597272 0.208661 -0.047224 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7569(3) 0.0549(3) 0.1949(3) 0.0309(7) Uani 1 1 d . . . . .
C17 C 0.8688(3) 0.0980(3) 0.1692(3) 0.0416(9) Uani 1 1 d . . . . .
H17A H 0.843092 0.081527 0.098126 0.062 Uiso 1 1 calc R U . . .
H17B H 0.927746 0.060522 0.184407 0.062 Uiso 1 1 calc R U . . .
H17C H 0.906975 0.179469 0.208634 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6918(4) -0.0693(3) 0.1249(3) 0.0444(9) Uani 1 1 d . . . . .
H16A H 0.625281 -0.100496 0.144975 0.067 Uiso 1 1 calc R U . . .
H16B H 0.750161 -0.110099 0.128310 0.067 Uiso 1 1 calc R U . . .
H16C H 0.658000 -0.077162 0.056556 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8017(4) 0.0675(4) 0.3028(3) 0.0471(10) Uani 1 1 d . . . . .
H18A H 0.841798 0.147371 0.348041 0.071 Uiso 1 1 calc R U . . .
H18B H 0.860108 0.027228 0.309885 0.071 Uiso 1 1 calc R U . . .
H18C H 0.731816 0.035781 0.319164 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3751(3) 0.1240(3) 0.2474(2) 0.0286(7) Uani 1 1 d . . . . .
C12 C 0.4026(4) 0.0609(4) 0.3142(4) 0.0510(11) Uani 1 1 d . . . . .
H12A H 0.415751 -0.008165 0.276363 0.076 Uiso 1 1 calc R U . . .
H12B H 0.333087 0.041708 0.335716 0.076 Uiso 1 1 calc R U . . .
H12C H 0.476174 0.109333 0.372833 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2694(3) 0.0412(3) 0.1512(3) 0.0404(8) Uani 1 1 d . . . . .
H13A H 0.249697 0.079292 0.107896 0.061 Uiso 1 1 calc R U . . .
H13B H 0.197447 0.013646 0.167190 0.061 Uiso 1 1 calc R U . . .
H13C H 0.293354 -0.022440 0.116897 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3327(3) 0.2174(3) 0.3064(3) 0.0373(8) Uani 1 1 d . . . . .
H14A H 0.400526 0.271114 0.367677 0.056 Uiso 1 1 calc R U . . .
H14B H 0.264188 0.183951 0.323423 0.056 Uiso 1 1 calc R U . . .
H14C H 0.306266 0.256534 0.265720 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0525(3) 0.1726(3) -0.0015(3) 0.0406(8) Uani 1 1 d . . . . .
H31A H 0.101338 0.140960 -0.039277 0.061 Uiso 1 1 calc R U . . .
H31B H -0.030493 0.153120 -0.047243 0.061 Uiso 1 1 calc R U . . .
H31C H 0.048678 0.141697 0.047758 0.061 Uiso 1 1 calc R U . . .
C32 C 0.1512(4) 0.3955(4) -0.0200(3) 0.0564(12) Uani 1 1 d . . . . .
H32A H 0.191963 0.476722 0.019364 0.085 Uiso 1 1 calc R U . . .
H32B H 0.072817 0.381518 -0.069300 0.085 Uiso 1 1 calc R U . . .
H32C H 0.203233 0.364182 -0.054168 0.085 Uiso 1 1 calc R U . . .
C33B C 0.0402(10) 0.3979(10) 0.1320(16) 0.040(3) Uani 0.54(6) 1 d D U P A 2
H33A H 0.038331 0.374808 0.186143 0.060 Uiso 0.54(6) 1 calc R U P A 2
H33B H -0.043689 0.377461 0.087314 0.060 Uiso 0.54(6) 1 calc R U P A 2
H33C H 0.080222 0.479616 0.159836 0.060 Uiso 0.54(6) 1 calc R U P A 2
B1 B 0.4696(3) 0.4389(3) 0.2616(2) 0.0219(7) Uani 1 1 d . . . . .
C33A C 0.0461(11) 0.3883(11) 0.1554(16) 0.032(3) Uani 0.46(6) 1 d D U P A 1
H33D H 0.048989 0.351403 0.201005 0.048 Uiso 0.46(6) 1 calc R U P A 1
H33E H -0.039390 0.374832 0.118564 0.048 Uiso 0.46(6) 1 calc R U P A 1
H33F H 0.088861 0.469454 0.193669 0.048 Uiso 0.46(6) 1 calc R U P A 1


_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
Br1 Al1 2.2965(10) . ?
Br2 Al1 2.3015(10) . ?
Br3 Al1 2.2848(11) . ?
Br4 Al1 2.2875(11) . ?
Si1 N3 1.823(3) . ?
Si1 C31 1.855(4) . ?
Si1 C32 1.839(4) . ?
Si1 C33B 1.804(10) . ?
Si1 C33A 1.927(13) . ?
N1 N2 1.355(3) . ?
N1 C1 1.442(4) . ?
N1 B1 1.449(4) . ?
N2 N3 1.327(3) . ?
N3 C30 1.369(4) . ?
N5 C19 1.356(4) . ?
N5 C27 1.490(4) . ?
N5 C21 1.388(4) . ?
N4 C19 1.362(4) . ?
N4 C20 1.387(4) . ?
N4 C24 1.488(4) . ?
C30 H30 0.9500 . ?
C30 B1 1.462(5) . ?
C19 B1 1.585(4) . ?
C27 H27 1.0000 . ?
C27 C29 1.522(5) . ?
C27 C28 1.509(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 C20 1.347(5) . ?
C21 C22 1.503(5) . ?
C20 C23 1.494(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.519(5) . ?
C24 C25 1.507(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 C6 1.411(4) . ?
C1 C2 1.423(4) . ?
C6 C5 1.396(4) . ?
C6 C7 1.552(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(4) . ?
C4 C3 1.392(5) . ?
C4 C15 1.534(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(4) . ?
C2 C11 1.559(4) . ?
C7 C9 1.544(5) . ?
C7 C10 1.533(5) . ?
C7 C8 1.552(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 C17 1.532(5) . ?
C15 C16 1.525(5) . ?
C15 C18 1.536(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 C12 1.552(4) . ?
C11 C13 1.530(5) . ?
C11 C14 1.539(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
Br1 Al1 Br2 109.88(4) . . ?
Br3 Al1 Br1 109.71(4) . . ?
Br3 Al1 Br2 109.28(4) . . ?
Br3 Al1 Br4 110.66(4) . . ?
Br4 Al1 Br1 109.29(4) . . ?
Br4 Al1 Br2 108.00(4) . . ?
N3 Si1 C31 107.16(15) . . ?
N3 Si1 C32 104.31(17) . . ?
N3 Si1 C33A 101.3(6) . . ?
C31 Si1 C33A 109.7(4) . . ?
C32 Si1 C31 113.9(2) . . ?
C32 Si1 C33A 118.8(7) . . ?
C33B Si1 N3 109.5(6) . . ?
C33B Si1 C31 114.2(4) . . ?
C33B Si1 C32 107.2(8) . . ?
N2 N1 C1 113.4(2) . . ?
N2 N1 B1 112.5(2) . . ?
C1 N1 B1 134.1(3) . . ?
N3 N2 N1 105.8(2) . . ?
N2 N3 Si1 116.71(19) . . ?
N2 N3 C30 113.9(2) . . ?
C30 N3 Si1 129.1(2) . . ?
C19 N5 C27 123.5(3) . . ?
C19 N5 C21 109.7(3) . . ?
C21 N5 C27 126.9(3) . . ?
C19 N4 C20 109.8(3) . . ?
C19 N4 C24 123.9(3) . . ?
C20 N4 C24 126.3(3) . . ?
N3 C30 H30 126.7 . . ?
N3 C30 B1 106.6(3) . . ?
B1 C30 H30 126.7 . . ?
N5 C19 N4 106.0(3) . . ?
N5 C19 B1 129.8(3) . . ?
N4 C19 B1 124.1(3) . . ?
N5 C27 H27 106.6 . . ?
N5 C27 C29 111.3(3) . . ?
N5 C27 C28 111.6(3) . . ?
C29 C27 H27 106.6 . . ?
C28 C27 H27 106.6 . . ?
C28 C27 C29 113.5(3) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C21 C22 125.4(3) . . ?
C20 C21 N5 107.5(3) . . ?
C20 C21 C22 127.2(3) . . ?
N4 C20 C23 125.4(3) . . ?
C21 C20 N4 107.1(3) . . ?
C21 C20 C23 127.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24 106.6 . . ?
N4 C24 C26 111.5(3) . . ?
N4 C24 C25 111.4(3) . . ?
C26 C24 H24 106.6 . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C26 113.6(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C1 N1 119.0(2) . . ?
C6 C1 C2 121.9(3) . . ?
C2 C1 N1 119.1(2) . . ?
C1 C6 C7 127.0(3) . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C7 115.8(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 H5 118.4 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C15 122.5(3) . . ?
C3 C4 C15 120.3(3) . . ?
C4 C3 H3 118.0 . . ?
C4 C3 C2 124.1(3) . . ?
C2 C3 H3 118.0 . . ?
C1 C2 C11 126.5(3) . . ?
C3 C2 C1 115.8(3) . . ?
C3 C2 C11 117.5(3) . . ?
C6 C7 C8 109.1(2) . . ?
C9 C7 C6 116.4(3) . . ?
C9 C7 C8 104.9(3) . . ?
C10 C7 C6 107.6(3) . . ?
C10 C7 C9 109.9(3) . . ?
C10 C7 C8 108.7(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C15 C18 109.2(3) . . ?
C17 C15 C4 112.6(3) . . ?
C17 C15 C18 108.3(3) . . ?
C16 C15 C4 109.1(3) . . ?
C16 C15 C17 108.3(3) . . ?
C16 C15 C18 109.3(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C11 C2 110.6(3) . . ?
C13 C11 C2 106.8(3) . . ?
C13 C11 C12 107.9(3) . . ?
C13 C11 C14 109.3(3) . . ?
C14 C11 C2 117.0(3) . . ?
C14 C11 C12 105.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33B H33A 109.5 . . ?
Si1 C33B H33B 109.5 . . ?
Si1 C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
N1 B1 C30 101.2(3) . . ?
N1 B1 C19 129.7(3) . . ?
C30 B1 C19 128.8(3) . . ?
Si1 C33A H33D 109.5 . . ?
Si1 C33A H33E 109.5 . . ?
Si1 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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
Si1 N3 C30 B1 -173.3(2) . . . . ?
N1 N2 N3 Si1 174.72(17) . . . . ?
N1 N2 N3 C30 0.4(3) . . . . ?
N1 C1 C6 C5 169.4(3) . . . . ?
N1 C1 C6 C7 -7.6(4) . . . . ?
N1 C1 C2 C3 -171.2(3) . . . . ?
N1 C1 C2 C11 14.2(4) . . . . ?
N2 N1 C1 C6 104.2(3) . . . . ?
N2 N1 C1 C2 -77.4(3) . . . . ?
N2 N1 B1 C30 1.0(3) . . . . ?
N2 N1 B1 C19 -173.9(3) . . . . ?
N2 N3 C30 B1 0.3(3) . . . . ?
N3 C30 B1 N1 -0.7(3) . . . . ?
N3 C30 B1 C19 174.3(3) . . . . ?
N5 C19 B1 N1 -50.1(5) . . . . ?
N5 C19 B1 C30 136.3(3) . . . . ?
N5 C21 C20 N4 -0.2(4) . . . . ?
N5 C21 C20 C23 -179.7(3) . . . . ?
N4 C19 B1 N1 134.1(3) . . . . ?
N4 C19 B1 C30 -39.5(5) . . . . ?
C19 N5 C27 C29 -116.4(3) . . . . ?
C19 N5 C27 C28 115.7(3) . . . . ?
C19 N5 C21 C20 -0.1(4) . . . . ?
C19 N5 C21 C22 179.8(3) . . . . ?
C19 N4 C20 C21 0.4(4) . . . . ?
C19 N4 C20 C23 179.9(3) . . . . ?
C19 N4 C24 C26 -119.4(3) . . . . ?
C19 N4 C24 C25 112.6(3) . . . . ?
C27 N5 C19 N4 -178.7(3) . . . . ?
C27 N5 C19 B1 4.9(5) . . . . ?
C27 N5 C21 C20 178.9(3) . . . . ?
C27 N5 C21 C22 -1.2(5) . . . . ?
C21 N5 C19 N4 0.3(3) . . . . ?
C21 N5 C19 B1 -176.1(3) . . . . ?
C21 N5 C27 C29 64.7(4) . . . . ?
C21 N5 C27 C28 -63.2(4) . . . . ?
C20 N4 C19 N5 -0.5(3) . . . . ?
C20 N4 C19 B1 176.2(3) . . . . ?
C20 N4 C24 C26 57.6(4) . . . . ?
C20 N4 C24 C25 -70.4(4) . . . . ?
C22 C21 C20 N4 179.9(3) . . . . ?
C22 C21 C20 C23 0.4(6) . . . . ?
C24 N4 C19 N5 177.0(3) . . . . ?
C24 N4 C19 B1 -6.4(4) . . . . ?
C24 N4 C20 C21 -176.9(3) . . . . ?
C24 N4 C20 C23 2.5(5) . . . . ?
C1 N1 N2 N3 178.3(2) . . . . ?
C1 N1 B1 C30 -178.0(3) . . . . ?
C1 N1 B1 C19 7.1(5) . . . . ?
C1 C6 C5 C4 3.5(5) . . . . ?
C1 C6 C7 C9 -23.8(4) . . . . ?
C1 C6 C7 C10 100.0(3) . . . . ?
C1 C6 C7 C8 -142.2(3) . . . . ?
C1 C2 C11 C12 -160.8(3) . . . . ?
C1 C2 C11 C13 82.1(4) . . . . ?
C1 C2 C11 C14 -40.7(4) . . . . ?
C6 C1 C2 C3 7.2(4) . . . . ?
C6 C1 C2 C11 -167.5(3) . . . . ?
C6 C5 C4 C3 3.3(5) . . . . ?
C6 C5 C4 C15 -176.9(3) . . . . ?
C5 C6 C7 C9 159.2(3) . . . . ?
C5 C6 C7 C10 -77.0(3) . . . . ?
C5 C6 C7 C8 40.8(4) . . . . ?
C5 C4 C3 C2 -5.3(5) . . . . ?
C5 C4 C15 C17 8.1(5) . . . . ?
C5 C4 C15 C16 -112.1(4) . . . . ?
C5 C4 C15 C18 128.5(3) . . . . ?
C4 C3 C2 C1 0.2(5) . . . . ?
C4 C3 C2 C11 175.3(3) . . . . ?
C3 C4 C15 C17 -172.0(3) . . . . ?
C3 C4 C15 C16 67.7(4) . . . . ?
C3 C4 C15 C18 -51.7(4) . . . . ?
C3 C2 C11 C12 24.7(4) . . . . ?
C3 C2 C11 C13 -92.5(3) . . . . ?
C3 C2 C11 C14 144.8(3) . . . . ?
C2 C1 C6 C5 -9.0(4) . . . . ?
C2 C1 C6 C7 174.1(3) . . . . ?
C7 C6 C5 C4 -179.2(3) . . . . ?
C15 C4 C3 C2 174.9(3) . . . . ?
C31 Si1 N3 N2 24.0(2) . . . . ?
C31 Si1 N3 C30 -162.7(3) . . . . ?
C32 Si1 N3 N2 -97.1(3) . . . . ?
C32 Si1 N3 C30 76.2(3) . . . . ?
C33B Si1 N3 N2 148.4(7) . . . . ?
C33B Si1 N3 C30 -38.3(8) . . . . ?
B1 N1 N2 N3 -0.8(3) . . . . ?
B1 N1 C1 C6 -76.8(4) . . . . ?
B1 N1 C1 C2 101.5(4) . . . . ?
C33A Si1 N3 N2 138.9(6) . . . . ?
C33A Si1 N3 C30 -47.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_klb-112
_database_code_depnum_ccdc_archive 'CCDC 2109193'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Br4, C31 H52 B N4'
_chemical_formula_sum            'C31 H52 Al B Br4 N4'
_chemical_formula_weight         838.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBN
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.78100(19)
_cell_length_b                   15.9628(3)
_cell_length_c                   41.3531(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.4263(16)
_cell_angle_gamma                90
_cell_volume                     7762.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.2710
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   0.291
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    5.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            23469
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.447
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -11.00   1.00    0.13    --  -48.45 122.00 143.00   44
  2  ω    -27.00  27.00   1.00    0.13    --  -48.45  19.00   0.00   54
  3  ω    -27.00  27.00   1.00    0.13    --  -48.45  19.00  60.00   54
  4  ω   -105.00 -57.00   1.00    0.13    --  -48.45-150.00 -99.00   48
  5  ω     52.00 111.00   1.00    0.13    --   48.45-150.00 -99.00   59
  6  ω     39.00  64.00   1.00    0.13    --   48.45-122.00  62.00   25
  7  ω    -43.00 -13.00   1.00    0.63    --  -86.25  38.00   0.00   30
  8  ω   -141.00-116.00   1.00    0.63    --  -86.25-122.00  62.00   25
  9  ω   -104.00 -65.00   1.00    0.63    --  -86.25-150.00 -99.00   39
 10  ω     94.00 178.00   1.00    0.63    --  106.49  57.00 120.00   84
 11  ω     80.00 143.00   1.00    0.63    --  106.49 150.00 -54.00   63
 12  ω     94.00 178.00   1.00    0.63    --  106.49  19.00 -90.00   84
 13  ω     34.00  97.00   1.00    0.63    --  106.49 -77.00-150.00   63
 14  ω     34.00  66.00   1.00    0.63    --  106.49 -57.00  60.00   32
 15  ω     34.00 104.00   1.00    0.63    --  106.49 -99.00  90.00   70
 16  ω     40.00 109.00   1.00    0.63    --  106.49-122.00  62.00   69
 17  ω     55.00  82.00   1.00    0.63    --  106.49-150.00 -99.00   27
 18  ω     96.00 129.00   1.00    0.63    --  106.49-150.00 -99.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130395000
_diffrn_orient_matrix_UB_12      0.0220151000
_diffrn_orient_matrix_UB_13      0.0358689000
_diffrn_orient_matrix_UB_21      0.0099575000
_diffrn_orient_matrix_UB_22      -0.0934746000
_diffrn_orient_matrix_UB_23      0.0089754000
_diffrn_orient_matrix_UB_31      0.1299574000
_diffrn_orient_matrix_UB_32      0.0093754000
_diffrn_orient_matrix_UB_33      0.0051496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6769
_reflns_number_total             7618
_reflns_odcompleteness_completeness 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.000037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+16.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C31A \\sim N4A \\sim N4 \\sim C31: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C31A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(N4A)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(N4)=Sof(C31)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C22(H22)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30C,H30D), C30(H30A,H30B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C3(H3)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C29(H29A,H29B,
 H29C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
;
_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
Br2 Br 0.07439(2) 0.83822(2) 0.39328(2) 0.03842(9) Uani 1 1 d . . . . .
Br4 Br 0.27396(3) 0.83588(2) 0.32588(2) 0.04691(11) Uani 1 1 d . . . . .
Br3 Br 0.11313(3) 0.64384(2) 0.34515(2) 0.04686(11) Uani 1 1 d . . . . .
Br1 Br 0.35202(3) 0.72099(2) 0.40197(2) 0.04688(11) Uani 1 1 d . . . . .
Al1 Al 0.20271(6) 0.76019(5) 0.36734(2) 0.02437(16) Uani 1 1 d . . . . .
N1 N 0.65678(17) 0.75054(13) 0.38070(5) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.583260 0.746684 0.383134 0.027 Uiso 1 1 calc R U . . .
N2 N 0.53933(17) 0.70207(13) 0.30486(5) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.57078(17) 0.83508(13) 0.30238(5) 0.0230(4) Uani 1 1 d . . . . .
C19 C 0.59666(19) 0.76563(15) 0.31973(6) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.7313(2) 0.74657(16) 0.41015(6) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.7737(2) 0.66817(16) 0.42136(6) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.7620(2) 0.82200(16) 0.42668(6) 0.0259(5) Uani 1 1 d . . . . .
C21 C 0.4959(2) 0.81529(17) 0.27634(6) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.4770(2) 0.73163(17) 0.27771(6) 0.0272(5) Uani 1 1 d . . . . .
C5 C 0.8474(2) 0.81677(18) 0.45138(6) 0.0301(5) Uani 1 1 d . . . . .
H5 H 0.870761 0.866879 0.462228 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5538(2) 0.61329(16) 0.31510(7) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.599409 0.614256 0.336282 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6210(2) 0.91831(16) 0.31067(7) 0.0292(5) Uani 1 1 d . . . . .
H22 H 0.668120 0.910526 0.331376 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8586(2) 0.66974(18) 0.44646(6) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.889663 0.617833 0.453949 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7345(2) 0.58141(17) 0.40835(7) 0.0320(6) Uani 1 1 d . . . . .
C30 C 0.8217(2) 0.76516(19) 0.34196(7) 0.0324(6) Uani 1 1 d . . . . .
H30C H 0.847062 0.824190 0.343719 0.039 Uiso 0.857(8) 1 calc R U P A 2
H30D H 0.867187 0.732160 0.358339 0.039 Uiso 0.857(8) 1 calc R U P A 2
H30A H 0.856465 0.807062 0.357171 0.039 Uiso 0.143(8) 1 calc R U P A 1
H30B H 0.855663 0.710407 0.348290 0.039 Uiso 0.143(8) 1 calc R U P A 1
C4 C 0.9001(2) 0.74242(18) 0.46100(6) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.7099(2) 0.90975(17) 0.41938(7) 0.0310(6) Uani 1 1 d . . . . .
C12 C 0.6040(2) 0.57445(18) 0.40437(7) 0.0342(6) Uani 1 1 d . . . . .
H12A H 0.571507 0.584699 0.425285 0.051 Uiso 1 1 calc R U . . .
H12B H 0.582818 0.518160 0.396710 0.051 Uiso 1 1 calc R U . . .
H12C H 0.574529 0.616070 0.388591 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7893(2) 0.5623(2) 0.37636(8) 0.0401(7) Uani 1 1 d . . . . .
H13A H 0.762388 0.602814 0.359838 0.060 Uiso 1 1 calc R U . . .
H13B H 0.768356 0.505551 0.369167 0.060 Uiso 1 1 calc R U . . .
H13C H 0.872213 0.566245 0.379678 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6245(3) 0.5657(2) 0.29161(8) 0.0466(8) Uani 1 1 d . . . . .
H26A H 0.582294 0.561680 0.270520 0.070 Uiso 1 1 calc R U . . .
H26B H 0.640674 0.509352 0.300045 0.070 Uiso 1 1 calc R U . . .
H26C H 0.696193 0.595560 0.289116 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4458(2) 0.8765(2) 0.25225(7) 0.0368(6) Uani 1 1 d . . . . .
H29A H 0.389582 0.911290 0.262491 0.055 Uiso 1 1 calc R U . . .
H29B H 0.408784 0.846153 0.233911 0.055 Uiso 1 1 calc R U . . .
H29C H 0.506158 0.912241 0.244515 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7770(3) 0.95419(18) 0.39389(8) 0.0403(7) Uani 1 1 d . . . . .
H9A H 0.856035 0.961613 0.402203 0.060 Uiso 1 1 calc R U . . .
H9B H 0.742890 1.009092 0.389031 0.060 Uiso 1 1 calc R U . . .
H9C H 0.775150 0.920348 0.374089 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5826(2) 0.90784(19) 0.40886(8) 0.0400(7) Uani 1 1 d . . . . .
H10A H 0.572438 0.885080 0.386869 0.060 Uiso 1 1 calc R U . . .
H10B H 0.551821 0.964839 0.409219 0.060 Uiso 1 1 calc R U . . .
H10C H 0.542436 0.872385 0.423785 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5320(3) 0.98411(18) 0.31753(9) 0.0410(7) Uani 1 1 d . . . . .
H24A H 0.491674 1.000988 0.297160 0.061 Uiso 1 1 calc R U . . .
H24B H 0.569424 1.033057 0.327733 0.061 Uiso 1 1 calc R U . . .
H24C H 0.477666 0.960645 0.332124 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4418(3) 0.5711(2) 0.32148(9) 0.0461(7) Uani 1 1 d . . . . .
H27A H 0.397694 0.607474 0.335133 0.069 Uiso 1 1 calc R U . . .
H27B H 0.456745 0.517625 0.332568 0.069 Uiso 1 1 calc R U . . .
H27C H 0.398557 0.560995 0.300860 0.069 Uiso 1 1 calc R U . . .
B13 B 0.6897(2) 0.75971(17) 0.34953(7) 0.0233(5) Uani 1 1 d . . . . .
C28 C 0.4011(3) 0.6808(2) 0.25530(8) 0.0472(8) Uani 1 1 d . . . . .
H28A H 0.441850 0.630731 0.248655 0.071 Uiso 1 1 calc R U . . .
H28B H 0.378162 0.714232 0.236139 0.071 Uiso 1 1 calc R U . . .
H28C H 0.333469 0.664020 0.266368 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9944(2) 0.7374(2) 0.48803(7) 0.0403(7) Uani 1 1 d . . . . .
C8 C 0.7186(3) 0.9649(2) 0.45015(9) 0.0539(9) Uani 1 1 d . . . . .
H8A H 0.685724 0.934867 0.468030 0.081 Uiso 1 1 calc R U . . .
H8B H 0.676814 1.017260 0.445977 0.081 Uiso 1 1 calc R U . . .
H8C H 0.798613 0.977498 0.455944 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7025(3) 0.9453(2) 0.28552(10) 0.0515(8) Uani 1 1 d . . . . .
H23A H 0.757091 0.900261 0.282229 0.077 Uiso 1 1 calc R U . . .
H23B H 0.743424 0.995773 0.293097 0.077 Uiso 1 1 calc R U . . .
H23C H 0.659587 0.957432 0.265021 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7708(3) 0.5102(2) 0.43200(10) 0.0528(9) Uani 1 1 d . . . . .
H14A H 0.853905 0.505759 0.433556 0.079 Uiso 1 1 calc R U . . .
H14B H 0.737868 0.457190 0.424014 0.079 Uiso 1 1 calc R U . . .
H14C H 0.743680 0.522467 0.453439 0.079 Uiso 1 1 calc R U . . .
C31A C 0.8421(3) 0.7339(4) 0.30998(10) 0.0462(11) Uani 0.857(8) 1 d . U P A 2
C17 C 0.9449(4) 0.6994(4) 0.51765(9) 0.0850(17) Uani 1 1 d . . . . .
H17A H 0.881426 0.733979 0.524177 0.127 Uiso 1 1 calc R U . . .
H17B H 1.003660 0.696843 0.535415 0.127 Uiso 1 1 calc R U . . .
H17C H 0.917430 0.642671 0.512522 0.127 Uiso 1 1 calc R U . . .
N4A N 0.8539(3) 0.7075(4) 0.28475(10) 0.0817(17) Uani 0.857(8) 1 d . U P A 2
C16 C 1.0919(3) 0.6838(4) 0.47685(12) 0.0784(14) Uani 1 1 d . . . . .
H16A H 1.065954 0.625792 0.473909 0.118 Uiso 1 1 calc R U . . .
H16B H 1.155544 0.685587 0.493204 0.118 Uiso 1 1 calc R U . . .
H16C H 1.116671 0.705512 0.456262 0.118 Uiso 1 1 calc R U . . .
C18 C 1.0439(4) 0.8235(3) 0.49673(12) 0.0775(14) Uani 1 1 d . . . . .
H18A H 1.071908 0.849680 0.477313 0.116 Uiso 1 1 calc R U . . .
H18B H 1.106815 0.817178 0.513144 0.116 Uiso 1 1 calc R U . . .
H18C H 0.984690 0.858830 0.505323 0.116 Uiso 1 1 calc R U . . .
N4 N 0.877(2) 0.789(2) 0.2856(6) 0.072(5) Uani 0.143(8) 1 d . U P A 1
C31 C 0.858(2) 0.783(2) 0.3132(7) 0.052(4) Uani 0.143(8) 1 d . U P A 1


_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
Br2 Al1 2.2762(8) . ?
Br4 Al1 2.2970(8) . ?
Br3 Al1 2.3000(8) . ?
Br1 Al1 2.2882(8) . ?
N1 H1 0.8800 . ?
N1 C1 1.459(3) . ?
N1 B13 1.376(3) . ?
N2 C19 1.347(3) . ?
N2 C20 1.387(3) . ?
N2 C25 1.486(3) . ?
N3 C19 1.346(3) . ?
N3 C21 1.387(3) . ?
N3 C22 1.486(3) . ?
C19 B13 1.602(4) . ?
C1 C2 1.415(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.398(4) . ?
C2 C11 1.546(4) . ?
C6 C5 1.393(4) . ?
C6 C7 1.552(4) . ?
C21 C20 1.356(4) . ?
C21 C29 1.492(4) . ?
C20 C28 1.489(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.520(4) . ?
C25 C27 1.519(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.522(4) . ?
C22 C23 1.520(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C11 C12 1.540(4) . ?
C11 C13 1.537(4) . ?
C11 C14 1.543(4) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 B13 1.606(4) . ?
C30 C31A 1.447(5) . ?
C30 C31 1.32(3) . ?
C4 C15 1.530(4) . ?
C7 C9 1.529(4) . ?
C7 C10 1.537(4) . ?
C7 C8 1.545(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 C17 1.515(5) . ?
C15 C16 1.526(6) . ?
C15 C18 1.527(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31A N4A 1.141(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4 C31 1.18(4) . ?

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
Br2 Al1 Br4 110.28(3) . . ?
Br2 Al1 Br3 109.15(3) . . ?
Br2 Al1 Br1 111.23(3) . . ?
Br4 Al1 Br3 107.84(3) . . ?
Br1 Al1 Br4 108.03(3) . . ?
Br1 Al1 Br3 110.25(3) . . ?
C1 N1 H1 116.7 . . ?
B13 N1 H1 116.7 . . ?
B13 N1 C1 126.7(2) . . ?
C19 N2 C20 109.9(2) . . ?
C19 N2 C25 122.8(2) . . ?
C20 N2 C25 127.0(2) . . ?
C19 N3 C21 109.9(2) . . ?
C19 N3 C22 122.6(2) . . ?
C21 N3 C22 127.5(2) . . ?
N2 C19 B13 127.5(2) . . ?
N3 C19 N2 106.6(2) . . ?
N3 C19 B13 125.5(2) . . ?
C2 C1 N1 119.6(2) . . ?
C2 C1 C6 121.1(2) . . ?
C6 C1 N1 119.2(2) . . ?
C1 C2 C11 125.9(2) . . ?
C3 C2 C1 116.8(2) . . ?
C3 C2 C11 117.4(2) . . ?
C1 C6 C7 125.8(2) . . ?
C5 C6 C1 117.0(2) . . ?
C5 C6 C7 117.2(2) . . ?
N3 C21 C29 125.3(2) . . ?
C20 C21 N3 106.9(2) . . ?
C20 C21 C29 127.8(2) . . ?
N2 C20 C28 126.0(3) . . ?
C21 C20 N2 106.8(2) . . ?
C21 C20 C28 127.2(3) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 H5 118.2 . . ?
N2 C25 H25 106.3 . . ?
N2 C25 C26 110.6(2) . . ?
N2 C25 C27 112.7(2) . . ?
C26 C25 H25 106.3 . . ?
C27 C25 H25 106.3 . . ?
C27 C25 C26 113.9(3) . . ?
N3 C22 H22 106.2 . . ?
N3 C22 C24 113.0(2) . . ?
N3 C22 C23 110.8(2) . . ?
C24 C22 H22 106.2 . . ?
C23 C22 H22 106.2 . . ?
C23 C22 C24 113.7(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(3) . . ?
C4 C3 H3 118.1 . . ?
C12 C11 C2 112.2(2) . . ?
C12 C11 C14 104.6(3) . . ?
C13 C11 C2 110.2(2) . . ?
C13 C11 C12 111.2(2) . . ?
C13 C11 C14 106.5(3) . . ?
C14 C11 C2 111.9(2) . . ?
H30C C30 H30D 107.9 . . ?
H30A C30 H30B 106.4 . . ?
B13 C30 H30C 109.2 . . ?
B13 C30 H30D 109.2 . . ?
B13 C30 H30A 106.4 . . ?
B13 C30 H30B 106.4 . . ?
C31A C30 H30C 109.2 . . ?
C31A C30 H30D 109.2 . . ?
C31A C30 B13 112.0(2) . . ?
C31 C30 H30A 106.4 . . ?
C31 C30 H30B 106.4 . . ?
C31 C30 B13 123.9(12) . . ?
C5 C4 C15 123.2(3) . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C15 119.8(3) . . ?
C9 C7 C6 109.8(2) . . ?
C9 C7 C10 110.5(2) . . ?
C9 C7 C8 107.0(3) . . ?
C10 C7 C6 113.9(2) . . ?
C10 C7 C8 105.0(2) . . ?
C8 C7 C6 110.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 B13 C19 120.6(2) . . ?
N1 B13 C30 121.2(2) . . ?
C19 B13 C30 118.2(2) . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C15 C4 108.3(3) . . ?
C17 C15 C16 110.7(4) . . ?
C17 C15 C18 109.3(4) . . ?
C16 C15 C4 109.5(3) . . ?
C16 C15 C18 107.0(3) . . ?
C18 C15 C4 112.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4A C31A C30 177.1(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C31 C30 168(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 169.9(2) . . . . ?
N1 C1 C2 C11 -10.1(4) . . . . ?
N1 C1 C6 C5 -169.7(2) . . . . ?
N1 C1 C6 C7 9.5(4) . . . . ?
N2 C19 B13 N1 -79.6(3) . . . . ?
N2 C19 B13 C30 100.6(3) . . . . ?
N3 C19 B13 N1 108.7(3) . . . . ?
N3 C19 B13 C30 -71.1(3) . . . . ?
N3 C21 C20 N2 0.9(3) . . . . ?
N3 C21 C20 C28 178.9(3) . . . . ?
C19 N2 C20 C21 -0.8(3) . . . . ?
C19 N2 C20 C28 -178.8(3) . . . . ?
C19 N2 C25 C26 -104.6(3) . . . . ?
C19 N2 C25 C27 126.6(3) . . . . ?
C19 N3 C21 C20 -0.7(3) . . . . ?
C19 N3 C21 C29 178.2(2) . . . . ?
C19 N3 C22 C24 -120.6(3) . . . . ?
C19 N3 C22 C23 110.5(3) . . . . ?
C1 N1 B13 C19 -178.2(2) . . . . ?
C1 N1 B13 C30 1.5(4) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C11 C12 -45.9(4) . . . . ?
C1 C2 C11 C13 78.6(3) . . . . ?
C1 C2 C11 C14 -163.1(3) . . . . ?
C1 C6 C5 C4 -2.0(4) . . . . ?
C1 C6 C7 C9 -89.3(3) . . . . ?
C1 C6 C7 C10 35.2(4) . . . . ?
C1 C6 C7 C8 153.0(3) . . . . ?
C2 C1 C6 C5 8.9(4) . . . . ?
C2 C1 C6 C7 -171.9(2) . . . . ?
C2 C3 C4 C5 4.9(4) . . . . ?
C2 C3 C4 C15 -179.2(3) . . . . ?
C6 C1 C2 C3 -8.7(4) . . . . ?
C6 C1 C2 C11 171.3(2) . . . . ?
C6 C5 C4 C3 -4.7(4) . . . . ?
C6 C5 C4 C15 179.6(3) . . . . ?
C21 N3 C19 N2 0.3(3) . . . . ?
C21 N3 C19 B13 173.4(2) . . . . ?
C21 N3 C22 C24 61.4(3) . . . . ?
C21 N3 C22 C23 -67.5(3) . . . . ?
C20 N2 C19 N3 0.3(3) . . . . ?
C20 N2 C19 B13 -172.7(2) . . . . ?
C20 N2 C25 C26 68.4(3) . . . . ?
C20 N2 C25 C27 -60.4(3) . . . . ?
C5 C6 C7 C9 89.9(3) . . . . ?
C5 C6 C7 C10 -145.6(3) . . . . ?
C5 C6 C7 C8 -27.8(4) . . . . ?
C5 C4 C15 C17 105.8(4) . . . . ?
C5 C4 C15 C16 -133.5(3) . . . . ?
C5 C4 C15 C18 -14.9(4) . . . . ?
C25 N2 C19 N3 174.4(2) . . . . ?
C25 N2 C19 B13 1.4(4) . . . . ?
C25 N2 C20 C21 -174.5(2) . . . . ?
C25 N2 C20 C28 7.4(4) . . . . ?
C22 N3 C19 N2 -178.0(2) . . . . ?
C22 N3 C19 B13 -4.8(4) . . . . ?
C22 N3 C21 C20 177.4(2) . . . . ?
C22 N3 C21 C29 -3.6(4) . . . . ?
C3 C2 C11 C12 134.1(3) . . . . ?
C3 C2 C11 C13 -101.4(3) . . . . ?
C3 C2 C11 C14 16.9(4) . . . . ?
C3 C4 C15 C17 -69.9(4) . . . . ?
C3 C4 C15 C16 50.9(4) . . . . ?
C3 C4 C15 C18 169.5(3) . . . . ?
C11 C2 C3 C4 -178.4(2) . . . . ?
C7 C6 C5 C4 178.7(2) . . . . ?
C29 C21 C20 N2 -178.0(2) . . . . ?
C29 C21 C20 C28 0.0(5) . . . . ?
B13 N1 C1 C2 -89.3(3) . . . . ?
B13 N1 C1 C6 89.3(3) . . . . ?
B13 C30 C31 N4 -48(16) . . . . ?
C31A C30 B13 N1 151.5(3) . . . . ?
C31A C30 B13 C19 -28.7(4) . . . . ?
C31 C30 B13 N1 -172(2) . . . . ?
C31 C30 B13 C19 8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.755
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_klb-119
_database_code_depnum_ccdc_archive 'CCDC 2109194'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Br4, C40 H64 B N4 O, C H Cl3'
_chemical_formula_sum            'C41 H65 Al B Br4 Cl3 N4 O'
_chemical_formula_weight         1093.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBN
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.64878(13)
_cell_length_b                   21.8402(2)
_cell_length_c                   19.4954(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.7667(11)
_cell_angle_gamma                90
_cell_volume                     5156.69(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27821
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.2170
_cell_measurement_theta_min      3.0540
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 105.00   0.50    0.28    --  106.49 -99.00  30.00   50
  2  ω     35.00  66.00   0.50    0.28    --  106.49 -57.00  58.00   62
  3  ω     46.00  72.00   0.50    0.28    --  106.49 -99.00  30.00   52
  4  ω     41.00 105.00   0.50    0.28    --  106.49 -77.00 -30.00  128
  5  ω     49.00 106.00   0.50    0.28    --  106.49 -99.00-120.00  114
  6  ω     34.00  59.00   0.50    0.28    --  106.49 -57.00 -90.00   50
  7  ω     36.00  63.00   0.50    0.28    --  106.49 -57.00  30.00   54
  8  ω     34.00  65.00   0.50    0.28    --  106.49 -57.00  90.00   62
  9  ω     34.00  60.00   0.50    0.28    --  106.49 -57.00 120.00   52
 10  ω    -14.00  60.00   0.50    0.07    --   48.45 -57.00  58.00  148
 11  ω     98.00 124.00   0.50    0.28    --  106.49  57.00 120.00   52
 12  ω    151.00 176.00   0.50    0.28    --  106.49  57.00 120.00   50
 13  ω     95.00 156.00   0.50    0.28    --  106.49 125.00  60.00  122
 14  ω    104.00 139.00   0.50    0.28    --  106.49  77.00 -60.00   70
 15  ω    144.00 175.00   0.50    0.28    --  106.49  77.00 -60.00   62
 16  ω    131.00 157.00   0.50    0.28    --  106.49 125.00 -90.00   52
 17  ω    153.00 178.00   0.50    0.28    --  106.49 125.00-150.00   50
 18  ω     97.00 125.00   0.50    0.28    --  106.49 125.00-150.00   56
 19  ω     97.00 126.00   0.50    0.28    --  106.49 125.00 -90.00   58
 20  ω     93.00 176.00   0.50    0.28    --  106.49  57.00-160.00  166
 21  ω     77.00 118.00   0.50    0.07    --   48.45  57.00-160.00   82
 22  ω    -29.00  -3.00   0.50    0.07    --  -48.45  77.00-150.00   52
 23  ω    -63.00  24.00   0.50    0.07    --  -48.45  57.00-160.00  174
 24  ω    -64.00 -39.00   0.50    0.28    --  -86.25  57.00-160.00   50
 25  ω    -41.00 -13.00   0.50    0.28    --  -86.25  38.00   0.00   56
 26  ω    -41.00 -13.00   0.50    0.28    --  -86.25  38.00  30.00   56
 27  ω   -119.00 -37.00   0.50    0.07    --  -48.45 -57.00  58.00  164
 28  ω   -118.00 -93.00   0.50    0.07    --  -48.45-125.00 -90.00   50
 29  ω   -117.00 -85.00   0.50    0.07    --  -48.45-125.00-150.00   64
 30  ω   -150.00 -73.00   0.50    0.28    --  -86.25 -57.00  30.00  154
 31  ω   -139.00-114.00   0.50    0.28    --  -86.25 -57.00  58.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0102162000
_diffrn_orient_matrix_UB_12      -0.0304508000
_diffrn_orient_matrix_UB_13      -0.0690873000
_diffrn_orient_matrix_UB_21      0.1054089000
_diffrn_orient_matrix_UB_22      0.0374471000
_diffrn_orient_matrix_UB_23      0.0054299000
_diffrn_orient_matrix_UB_31      0.0704524000
_diffrn_orient_matrix_UB_32      -0.0514513000
_diffrn_orient_matrix_UB_33      0.0447813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8034
_reflns_number_total             9185
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+12.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1606
_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
2. Restrained distances
 H25C-C25
 1.52 with sigma of 0.02
 Br4B-Al1 \\sim Br4A-Al1
 with sigma of 0.02
3. Rigid bond restraints
 Cl1A, Cl2A, Cl3A, Cl1B, Cl2B, Cl3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Br4A \\sim Br4B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C16B \\sim C17B \\sim C18B \\sim C16A \\sim C17A \\sim C18A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1A \\sim Cl2A \\sim Cl3A \\sim Cl1B \\sim Cl2B \\sim Cl3B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Br4A) \\sim Ueq, Uanis(Br4B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C16A) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl1B) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl2B) \\sim Ueq,
Uanis(Cl3A) \\sim Ueq, Uanis(Cl3B) \\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Cl1A, Cl2A, Cl3A, Cl1B, Cl2B, Cl3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Br4B)=Sof(H41A)=Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=1-FVAR(1)
 Sof(Br4A)=Sof(H41)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=FVAR(1)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C34(H34), C41(H41A), C41(H41)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C16B(H16A,H16B,H16C), C17B(H17A,H17B,H17C), C18B(H18A,H18B,H18C), C16A(H16D,
 H16E,H16F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F)
;
_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
Br1 Br 0.17544(5) 0.03273(2) 0.37879(3) 0.05662(18) Uani 1 1 d . . . . .
Br2 Br 0.42656(4) 0.12727(3) 0.38199(4) 0.0687(2) Uani 1 1 d . . . . .
Br3 Br 0.15731(5) 0.15978(3) 0.25007(3) 0.0713(2) Uani 1 1 d . . . . .
Al1 Al 0.23980(10) 0.12930(6) 0.36529(7) 0.0391(3) Uani 1 1 d D . . . .
Br4A Br 0.1957(4) 0.1991(2) 0.4353(2) 0.0523(7) Uani 0.385(5) 1 d D U P A 1
Br4B Br 0.2076(3) 0.19321(14) 0.45316(13) 0.0457(4) Uani 0.615(5) 1 d D U P A 2
O1 O 0.8240(2) 0.23718(11) 0.13054(13) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.7435(2) 0.27308(12) 0.21329(14) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.8124(2) 0.18465(12) 0.17498(15) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.9430(2) 0.35511(15) 0.12851(17) 0.0316(7) Uani 1 1 d . . . . .
N4 N 0.7936(2) 0.40579(13) 0.12468(15) 0.0237(6) Uani 1 1 d . . . . .
C1 C 0.6905(3) 0.30847(15) 0.25632(17) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.5732(3) 0.31307(16) 0.23423(18) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.5233(3) 0.33830(18) 0.2826(2) 0.0326(8) Uani 1 1 d . . . . .
H3 H 0.444885 0.339162 0.269696 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5809(3) 0.3621(2) 0.3483(2) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.6945(3) 0.36145(18) 0.36517(19) 0.0331(8) Uani 1 1 d . . . . .
H5 H 0.735454 0.380209 0.408680 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7531(3) 0.33462(16) 0.32175(17) 0.0257(7) Uani 1 1 d . . . . .
C7 C 0.8808(3) 0.33678(17) 0.35667(19) 0.0308(8) Uani 1 1 d . . . . .
C8 C 0.9087(3) 0.30060(19) 0.4274(2) 0.0383(9) Uani 1 1 d . . . . .
H8A H 0.871612 0.319455 0.459791 0.058 Uiso 1 1 calc R U . . .
H8B H 0.988749 0.301119 0.449759 0.058 Uiso 1 1 calc R U . . .
H8C H 0.883552 0.258197 0.417597 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9170(4) 0.4040(2) 0.3736(3) 0.0480(11) Uani 1 1 d . . . . .
H9A H 0.903980 0.427000 0.328734 0.072 Uiso 1 1 calc R U . . .
H9B H 0.995724 0.405359 0.399778 0.072 Uiso 1 1 calc R U . . .
H9C H 0.874142 0.422334 0.402946 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9548(3) 0.3114(2) 0.3138(2) 0.0396(9) Uani 1 1 d . . . . .
H10A H 0.936221 0.268372 0.301994 0.059 Uiso 1 1 calc R U . . .
H10B H 1.032253 0.314570 0.342349 0.059 Uiso 1 1 calc R U . . .
H10C H 0.943308 0.335016 0.269482 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4882(3) 0.29153(17) 0.16293(18) 0.0273(7) Uani 1 1 d . . . . .
C12 C 0.5312(3) 0.27738(18) 0.09829(18) 0.0293(7) Uani 1 1 d . . . . .
H12A H 0.567761 0.313736 0.086381 0.044 Uiso 1 1 calc R U . . .
H12B H 0.469085 0.265972 0.057070 0.044 Uiso 1 1 calc R U . . .
H12C H 0.583995 0.243443 0.110288 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4284(3) 0.2341(2) 0.1783(2) 0.0417(10) Uani 1 1 d . . . . .
H13A H 0.369737 0.222713 0.135189 0.063 Uiso 1 1 calc R U . . .
H13B H 0.396219 0.242723 0.217380 0.063 Uiso 1 1 calc R U . . .
H13C H 0.481303 0.200328 0.192208 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4019(3) 0.3427(2) 0.1362(2) 0.0393(9) Uani 1 1 d . . . . .
H14A H 0.439394 0.380667 0.129872 0.059 Uiso 1 1 calc R U . . .
H14B H 0.361235 0.349399 0.171403 0.059 Uiso 1 1 calc R U . . .
H14C H 0.350172 0.330630 0.090281 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5208(5) 0.3890(3) 0.3995(3) 0.0679(16) Uani 1 1 d . . . . .
C19 C 0.8421(3) 0.35040(16) 0.13932(18) 0.0245(7) Uani 1 1 d . . . . .
C20 C 0.9558(3) 0.41320(18) 0.1045(2) 0.0355(9) Uani 1 1 d . . . . .
C21 C 0.8630(3) 0.44519(17) 0.1023(2) 0.0325(8) Uani 1 1 d . . . . .
C22 C 1.0542(4) 0.4362(2) 0.0834(3) 0.0540(12) Uani 1 1 d . . . . .
H22A H 1.115059 0.444445 0.126657 0.081 Uiso 1 1 calc R U . . .
H22B H 1.034405 0.474069 0.055645 0.081 Uiso 1 1 calc R U . . .
H22C H 1.077160 0.405236 0.054336 0.081 Uiso 1 1 calc R U . . .
C23 C 0.8374(4) 0.50985(18) 0.0801(3) 0.0433(10) Uani 1 1 d . . . . .
H23A H 0.783919 0.510980 0.032333 0.065 Uiso 1 1 calc R U . . .
H23B H 0.905233 0.530848 0.078776 0.065 Uiso 1 1 calc R U . . .
H23C H 0.806020 0.530395 0.114423 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6828(3) 0.42048(16) 0.13215(18) 0.0254(7) Uani 1 1 d . . . . .
H24 H 0.652099 0.381582 0.145607 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6898(4) 0.46600(19) 0.1927(2) 0.0385(9) Uani 1 1 d D . . . .
H25A H 0.743435 0.451305 0.236583 0.058 Uiso 1 1 calc R U . . .
H25B H 0.617167 0.469956 0.200750 0.058 Uiso 1 1 calc R U . . .
H25C H 0.713419 0.505979 0.179593 0.058 Uiso 1 1 calc DR U . . .
C26 C 0.6041(3) 0.44123(19) 0.06081(19) 0.0330(8) Uani 1 1 d . . . . .
H26A H 0.629118 0.480608 0.047040 0.050 Uiso 1 1 calc R U . . .
H26B H 0.529600 0.445768 0.065736 0.050 Uiso 1 1 calc R U . . .
H26C H 0.603248 0.410637 0.023876 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0292(3) 0.30602(19) 0.1461(3) 0.0428(10) Uani 1 1 d . . . . .
H27 H 1.000246 0.272650 0.170833 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0453(5) 0.2785(3) 0.0789(3) 0.0647(15) Uani 1 1 d . . . . .
H28A H 0.974092 0.264284 0.047818 0.097 Uiso 1 1 calc R U . . .
H28B H 1.096418 0.243801 0.091619 0.097 Uiso 1 1 calc R U . . .
H28C H 1.075923 0.309461 0.053643 0.097 Uiso 1 1 calc R U . . .
C29 C 1.1349(4) 0.3288(3) 0.1987(3) 0.0616(15) Uani 1 1 d . . . . .
H29A H 1.174659 0.354937 0.173544 0.092 Uiso 1 1 calc R U . . .
H29B H 1.181282 0.293841 0.219914 0.092 Uiso 1 1 calc R U . . .
H29C H 1.116987 0.352516 0.236557 0.092 Uiso 1 1 calc R U . . .
C30 C 0.7803(3) 0.13122(16) 0.12569(19) 0.0300(8) Uani 1 1 d . . . . .
C31 C 0.6713(4) 0.1396(2) 0.0665(2) 0.0436(10) Uani 1 1 d . . . . .
H31A H 0.610582 0.143383 0.088058 0.065 Uiso 1 1 calc R U . . .
H31B H 0.658477 0.104066 0.034468 0.065 Uiso 1 1 calc R U . . .
H31C H 0.675280 0.176733 0.039117 0.065 Uiso 1 1 calc R U . . .
C32 C 0.8744(4) 0.1218(2) 0.0922(2) 0.0431(10) Uani 1 1 d . . . . .
H32A H 0.878617 0.157154 0.062182 0.065 Uiso 1 1 calc R U . . .
H32B H 0.860652 0.084648 0.062818 0.065 Uiso 1 1 calc R U . . .
H32C H 0.944207 0.117583 0.130252 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7734(4) 0.07563(18) 0.1716(2) 0.0411(9) Uani 1 1 d . . . . .
H33A H 0.845120 0.069063 0.207111 0.062 Uiso 1 1 calc R U . . .
H33B H 0.753722 0.039359 0.140941 0.062 Uiso 1 1 calc R U . . .
H33C H 0.717011 0.082737 0.196173 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7366(3) 0.20485(15) 0.21619(17) 0.0218(7) Uani 1 1 d . . . . .
H34 H 0.659589 0.191196 0.191245 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7724(3) 0.17930(15) 0.29197(17) 0.0233(7) Uani 1 1 d . . . . .
C36 C 0.8774(3) 0.15447(16) 0.32201(19) 0.0286(7) Uani 1 1 d . . . . .
H36 H 0.929193 0.153844 0.295125 0.034 Uiso 1 1 calc R U . . .
C37 C 0.9063(3) 0.13076(17) 0.3908(2) 0.0322(8) Uani 1 1 d . . . . .
H37 H 0.976912 0.112686 0.410300 0.039 Uiso 1 1 calc R U . . .
C38 C 0.8327(3) 0.13331(17) 0.43121(19) 0.0326(8) Uani 1 1 d . . . . .
H38 H 0.853396 0.117635 0.478689 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7292(3) 0.15862(17) 0.40261(19) 0.0311(8) Uani 1 1 d . . . . .
H39 H 0.679242 0.160961 0.430715 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6982(3) 0.18065(16) 0.33278(18) 0.0260(7) Uani 1 1 d . . . . .
H40 H 0.626100 0.196721 0.312726 0.031 Uiso 1 1 calc R U . . .
B23 B 0.7971(3) 0.28814(18) 0.1624(2) 0.0239(8) Uani 1 1 d . . . . .
C16B C 0.4202(10) 0.3539(6) 0.3990(7) 0.063(3) Uani 0.546(10) 1 d . U P B 1
H16A H 0.385309 0.372447 0.432745 0.095 Uiso 0.546(10) 1 calc R U P B 1
H16B H 0.440430 0.311449 0.413124 0.095 Uiso 0.546(10) 1 calc R U P B 1
H16C H 0.368375 0.354591 0.350660 0.095 Uiso 0.546(10) 1 calc R U P B 1
C17B C 0.5867(11) 0.4094(7) 0.4693(7) 0.085(3) Uani 0.546(10) 1 d . U P B 1
H17A H 0.634389 0.443199 0.463678 0.127 Uiso 0.546(10) 1 calc R U P B 1
H17B H 0.632365 0.375372 0.494334 0.127 Uiso 0.546(10) 1 calc R U P B 1
H17C H 0.537979 0.423285 0.497146 0.127 Uiso 0.546(10) 1 calc R U P B 1
C18B C 0.4678(11) 0.4581(6) 0.3587(7) 0.075(3) Uani 0.546(10) 1 d . U P B 1
H18A H 0.427138 0.478863 0.387820 0.112 Uiso 0.546(10) 1 calc R U P B 1
H18B H 0.417814 0.449907 0.310892 0.112 Uiso 0.546(10) 1 calc R U P B 1
H18C H 0.528583 0.484219 0.354550 0.112 Uiso 0.546(10) 1 calc R U P B 1
C16A C 0.3997(12) 0.3747(7) 0.3807(8) 0.058(3) Uani 0.454(10) 1 d . U P B 2
H16D H 0.369560 0.390858 0.418089 0.088 Uiso 0.454(10) 1 calc R U P B 2
H16E H 0.389041 0.330292 0.377145 0.088 Uiso 0.454(10) 1 calc R U P B 2
H16F H 0.361600 0.393774 0.334725 0.088 Uiso 0.454(10) 1 calc R U P B 2
C17A C 0.5778(11) 0.3502(7) 0.4764(7) 0.068(3) Uani 0.454(10) 1 d . U P B 2
H17D H 0.655986 0.361093 0.495021 0.102 Uiso 0.454(10) 1 calc R U P B 2
H17E H 0.570957 0.306081 0.466856 0.102 Uiso 0.454(10) 1 calc R U P B 2
H17F H 0.539344 0.360887 0.511762 0.102 Uiso 0.454(10) 1 calc R U P B 2
C18A C 0.5513(14) 0.4511(7) 0.4171(9) 0.084(4) Uani 0.454(10) 1 d . U P B 2
H18D H 0.499425 0.469682 0.439902 0.127 Uiso 0.454(10) 1 calc R U P B 2
H18E H 0.549346 0.473754 0.373378 0.127 Uiso 0.454(10) 1 calc R U P B 2
H18F H 0.626101 0.452600 0.450219 0.127 Uiso 0.454(10) 1 calc R U P B 2
C41 C 1.1231(6) 0.5526(4) 0.3078(5) 0.088(2) Uani 1 1 d . . . . .
H41A H 1.153347 0.583838 0.281002 0.106 Uiso 0.615(5) 1 calc R U P A 2
H41 H 1.151551 0.587640 0.285229 0.106 Uiso 0.385(5) 1 calc R U P A 1
Cl1A Cl 1.0035(8) 0.5283(5) 0.2621(5) 0.141(3) Uani 0.385(5) 1 d . U P A 1
Cl2A Cl 1.1050(5) 0.5716(3) 0.4045(3) 0.0989(18) Uani 0.385(5) 1 d . U P A 1
Cl3A Cl 1.2149(10) 0.4953(5) 0.3357(7) 0.187(4) Uani 0.385(5) 1 d . U P A 1
Cl1B Cl 0.9812(2) 0.55801(15) 0.27496(18) 0.0788(9) Uani 0.615(5) 1 d . U P A 2
Cl2B Cl 1.1845(6) 0.5641(3) 0.3903(3) 0.167(2) Uani 0.615(5) 1 d . U P A 2
Cl3B Cl 1.1565(4) 0.4791(2) 0.2772(3) 0.1272(15) Uani 0.615(5) 1 d . 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
Br1 Al1 2.3029(14) . ?
Br2 Al1 2.2901(13) . ?
Br3 Al1 2.2860(14) . ?
Al1 Br4A 2.222(5) . ?
Al1 Br4B 2.335(3) . ?
O1 N2 1.470(3) . ?
O1 B23 1.365(5) . ?
N1 C1 1.441(4) . ?
N1 C34 1.495(4) . ?
N1 B23 1.392(5) . ?
N2 C30 1.492(4) . ?
N2 C34 1.485(4) . ?
N3 C19 1.356(4) . ?
N3 C20 1.378(5) . ?
N3 C27 1.497(5) . ?
N4 C19 1.349(5) . ?
N4 C21 1.387(5) . ?
N4 C24 1.485(4) . ?
C1 C2 1.425(5) . ?
C1 C6 1.413(5) . ?
C2 C3 1.392(5) . ?
C2 C11 1.564(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 C5 1.379(6) . ?
C4 C15 1.535(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(5) . ?
C6 C7 1.563(5) . ?
C7 C8 1.539(5) . ?
C7 C9 1.545(5) . ?
C7 C10 1.527(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.541(5) . ?
C11 C13 1.538(5) . ?
C11 C14 1.545(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16B 1.483(13) . ?
C15 C17B 1.445(14) . ?
C15 C18B 1.746(14) . ?
C15 C16A 1.501(15) . ?
C15 C17A 1.692(15) . ?
C15 C18A 1.425(17) . ?
C19 B23 1.588(5) . ?
C20 C21 1.356(6) . ?
C20 C22 1.505(5) . ?
C21 C23 1.485(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(5) . ?
C24 C26 1.527(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.508(7) . ?
C27 C29 1.514(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(6) . ?
C30 C32 1.527(5) . ?
C30 C33 1.525(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.521(4) . ?
C35 C36 1.397(5) . ?
C35 C40 1.395(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(5) . ?
C40 H40 0.9500 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C41 H41A 1.0000 . ?
C41 H41 1.0000 . ?
C41 Cl1A 1.609(11) . ?
C41 Cl2A 2.006(10) . ?
C41 Cl3A 1.687(13) . ?
C41 Cl1B 1.727(7) . ?
C41 Cl2B 1.591(10) . ?
C41 Cl3B 1.806(9) . ?

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
Br1 Al1 Br4B 108.74(9) . . ?
Br2 Al1 Br1 110.50(5) . . ?
Br2 Al1 Br4B 107.37(10) . . ?
Br3 Al1 Br1 107.63(6) . . ?
Br3 Al1 Br2 107.76(6) . . ?
Br3 Al1 Br4B 114.83(9) . . ?
Br4A Al1 Br1 113.49(15) . . ?
Br4A Al1 Br2 110.94(15) . . ?
Br4A Al1 Br3 106.22(13) . . ?
B23 O1 N2 106.7(2) . . ?
C1 N1 C34 118.0(3) . . ?
B23 N1 C1 133.8(3) . . ?
B23 N1 C34 108.0(3) . . ?
O1 N2 C30 106.6(2) . . ?
O1 N2 C34 106.1(2) . . ?
C34 N2 C30 118.8(3) . . ?
C19 N3 C20 109.3(3) . . ?
C19 N3 C27 124.5(3) . . ?
C20 N3 C27 126.0(3) . . ?
C19 N4 C21 109.4(3) . . ?
C19 N4 C24 123.9(3) . . ?
C21 N4 C24 126.7(3) . . ?
C2 C1 N1 118.8(3) . . ?
C6 C1 N1 120.6(3) . . ?
C6 C1 C2 120.5(3) . . ?
C1 C2 C11 129.5(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C11 113.1(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C15 121.3(4) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C15 121.8(4) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.8(3) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C7 130.1(3) . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 C7 112.6(3) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 C9 108.6(3) . . ?
C9 C7 C6 109.1(3) . . ?
C10 C7 C6 118.1(3) . . ?
C10 C7 C8 106.6(3) . . ?
C10 C7 C9 105.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 118.2(3) . . ?
C12 C11 C14 104.5(3) . . ?
C13 C11 C2 108.8(3) . . ?
C13 C11 C12 107.8(3) . . ?
C13 C11 C14 108.5(3) . . ?
C14 C11 C2 108.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 C18B 103.4(6) . . ?
C4 C15 C17A 102.7(6) . . ?
C16B C15 C4 112.5(6) . . ?
C16B C15 C18B 103.1(8) . . ?
C17B C15 C4 118.1(7) . . ?
C17B C15 C16B 115.2(8) . . ?
C17B C15 C18B 101.8(8) . . ?
C16A C15 C4 115.1(6) . . ?
C16A C15 C17A 104.8(8) . . ?
C18A C15 C4 111.8(8) . . ?
C18A C15 C16A 116.3(10) . . ?
C18A C15 C17A 104.3(9) . . ?
N3 C19 B23 122.6(3) . . ?
N4 C19 N3 106.9(3) . . ?
N4 C19 B23 130.5(3) . . ?
N3 C20 C22 126.0(4) . . ?
C21 C20 N3 107.4(3) . . ?
C21 C20 C22 126.6(4) . . ?
N4 C21 C23 125.2(3) . . ?
C20 C21 N4 106.9(3) . . ?
C20 C21 C23 127.8(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24 106.9 . . ?
N4 C24 C25 111.7(3) . . ?
N4 C24 C26 111.1(3) . . ?
C25 C24 H24 106.9 . . ?
C25 C24 C26 112.9(3) . . ?
C26 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27 106.8 . . ?
N3 C27 C28 111.0(4) . . ?
N3 C27 C29 111.2(4) . . ?
C28 C27 H27 106.8 . . ?
C28 C27 C29 113.9(4) . . ?
C29 C27 H27 106.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 114.2(3) . . ?
N2 C30 C32 106.2(3) . . ?
N2 C30 C33 107.2(3) . . ?
C32 C30 C31 109.7(3) . . ?
C33 C30 C31 110.2(3) . . ?
C33 C30 C32 109.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34 109.8 . . ?
N1 C34 C35 113.5(3) . . ?
N2 C34 N1 102.8(2) . . ?
N2 C34 H34 109.8 . . ?
N2 C34 C35 111.0(3) . . ?
C35 C34 H34 109.8 . . ?
C36 C35 C34 122.0(3) . . ?
C40 C35 C34 119.0(3) . . ?
C40 C35 C36 118.9(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
O1 B23 N1 111.6(3) . . ?
O1 B23 C19 114.3(3) . . ?
N1 B23 C19 133.8(3) . . ?
C15 C16B H16A 109.5 . . ?
C15 C16B H16B 109.5 . . ?
C15 C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15 C17B H17A 109.5 . . ?
C15 C17B H17B 109.5 . . ?
C15 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C15 C18B H18A 109.5 . . ?
C15 C18B H18B 109.5 . . ?
C15 C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Cl1A C41 H41 114.1 . . ?
Cl1A C41 Cl2A 104.2(6) . . ?
Cl1A C41 Cl3A 112.5(7) . . ?
Cl2A C41 H41 114.1 . . ?
Cl3A C41 H41 114.1 . . ?
Cl3A C41 Cl2A 96.0(6) . . ?
Cl1B C41 H41A 105.8 . . ?
Cl1B C41 Cl3B 104.8(4) . . ?
Cl2B C41 H41A 105.8 . . ?
Cl2B C41 Cl1B 121.1(6) . . ?
Cl2B C41 Cl3B 112.5(5) . . ?
Cl3B C41 H41A 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N2 C30 C31 -60.2(4) . . . . ?
O1 N2 C30 C32 60.8(3) . . . . ?
O1 N2 C30 C33 177.3(3) . . . . ?
O1 N2 C34 N1 -20.4(3) . . . . ?
O1 N2 C34 C35 -142.0(3) . . . . ?
N1 C1 C2 C3 169.1(3) . . . . ?
N1 C1 C2 C11 -8.4(5) . . . . ?
N1 C1 C6 C5 -171.8(3) . . . . ?
N1 C1 C6 C7 5.6(5) . . . . ?
N1 C34 C35 C36 -99.8(4) . . . . ?
N1 C34 C35 C40 80.3(4) . . . . ?
N2 O1 B23 N1 -14.6(4) . . . . ?
N2 O1 B23 C19 160.2(3) . . . . ?
N2 C34 C35 C36 15.4(4) . . . . ?
N2 C34 C35 C40 -164.6(3) . . . . ?
N3 C19 B23 O1 -38.5(5) . . . . ?
N3 C19 B23 N1 134.8(4) . . . . ?
N3 C20 C21 N4 -0.4(4) . . . . ?
N3 C20 C21 C23 179.9(4) . . . . ?
N4 C19 B23 O1 139.3(4) . . . . ?
N4 C19 B23 N1 -47.4(6) . . . . ?
C1 N1 C34 N2 -172.0(3) . . . . ?
C1 N1 C34 C35 -52.1(4) . . . . ?
C1 N1 B23 O1 -173.6(3) . . . . ?
C1 N1 B23 C19 13.0(6) . . . . ?
C1 C2 C3 C4 4.0(6) . . . . ?
C1 C2 C11 C12 -16.9(5) . . . . ?
C1 C2 C11 C13 106.4(4) . . . . ?
C1 C2 C11 C14 -135.7(4) . . . . ?
C1 C6 C7 C8 -116.3(4) . . . . ?
C1 C6 C7 C9 125.6(4) . . . . ?
C1 C6 C7 C10 4.9(5) . . . . ?
C2 C1 C6 C5 3.9(5) . . . . ?
C2 C1 C6 C7 -178.8(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C15 -179.7(4) . . . . ?
C3 C2 C11 C12 165.5(3) . . . . ?
C3 C2 C11 C13 -71.2(4) . . . . ?
C3 C2 C11 C14 46.7(4) . . . . ?
C3 C4 C5 C6 -4.3(6) . . . . ?
C3 C4 C15 C16B 37.9(9) . . . . ?
C3 C4 C15 C17B 175.9(8) . . . . ?
C3 C4 C15 C18B -72.7(7) . . . . ?
C3 C4 C15 C16A 13.2(10) . . . . ?
C3 C4 C15 C17A 126.4(6) . . . . ?
C3 C4 C15 C18A -122.3(9) . . . . ?
C4 C5 C6 C1 1.7(5) . . . . ?
C4 C5 C6 C7 -176.1(4) . . . . ?
C5 C4 C15 C16B -143.1(7) . . . . ?
C5 C4 C15 C17B -5.1(10) . . . . ?
C5 C4 C15 C18B 106.4(6) . . . . ?
C5 C4 C15 C16A -167.8(8) . . . . ?
C5 C4 C15 C17A -54.6(7) . . . . ?
C5 C4 C15 C18A 56.7(10) . . . . ?
C5 C6 C7 C8 61.1(4) . . . . ?
C5 C6 C7 C9 -57.0(4) . . . . ?
C5 C6 C7 C10 -177.6(3) . . . . ?
C6 C1 C2 C3 -6.6(5) . . . . ?
C6 C1 C2 C11 175.9(3) . . . . ?
C11 C2 C3 C4 -178.1(4) . . . . ?
C15 C4 C5 C6 176.7(4) . . . . ?
C19 N3 C20 C21 1.6(5) . . . . ?
C19 N3 C20 C22 -177.4(4) . . . . ?
C19 N3 C27 C28 110.6(4) . . . . ?
C19 N3 C27 C29 -121.5(4) . . . . ?
C19 N4 C21 C20 -0.9(4) . . . . ?
C19 N4 C21 C23 178.8(4) . . . . ?
C19 N4 C24 C25 112.3(4) . . . . ?
C19 N4 C24 C26 -120.7(4) . . . . ?
C20 N3 C19 N4 -2.2(4) . . . . ?
C20 N3 C19 B23 176.0(3) . . . . ?
C20 N3 C27 C28 -74.8(5) . . . . ?
C20 N3 C27 C29 53.1(6) . . . . ?
C21 N4 C19 N3 1.9(4) . . . . ?
C21 N4 C19 B23 -176.1(3) . . . . ?
C21 N4 C24 C25 -67.7(4) . . . . ?
C21 N4 C24 C26 59.4(4) . . . . ?
C22 C20 C21 N4 178.6(4) . . . . ?
C22 C20 C21 C23 -1.1(7) . . . . ?
C24 N4 C19 N3 -178.1(3) . . . . ?
C24 N4 C19 B23 3.9(5) . . . . ?
C24 N4 C21 C20 179.0(3) . . . . ?
C24 N4 C21 C23 -1.3(6) . . . . ?
C27 N3 C19 N4 173.2(4) . . . . ?
C27 N3 C19 B23 -8.6(6) . . . . ?
C27 N3 C20 C21 -173.6(4) . . . . ?
C27 N3 C20 C22 7.3(7) . . . . ?
C30 N2 C34 N1 -140.3(3) . . . . ?
C30 N2 C34 C35 98.1(3) . . . . ?
C34 N1 C1 C2 -74.1(4) . . . . ?
C34 N1 C1 C6 101.6(3) . . . . ?
C34 N1 B23 O1 1.2(4) . . . . ?
C34 N1 B23 C19 -172.2(4) . . . . ?
C34 N2 C30 C31 59.4(4) . . . . ?
C34 N2 C30 C32 -179.6(3) . . . . ?
C34 N2 C30 C33 -63.1(4) . . . . ?
C34 C35 C36 C37 -179.0(3) . . . . ?
C34 C35 C40 C39 -178.9(3) . . . . ?
C35 C36 C37 C38 -2.1(6) . . . . ?
C36 C35 C40 C39 1.1(5) . . . . ?
C36 C37 C38 C39 1.1(6) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C39 C40 C35 -2.2(5) . . . . ?
C40 C35 C36 C37 1.0(5) . . . . ?
B23 O1 N2 C30 149.6(3) . . . . ?
B23 O1 N2 C34 22.0(3) . . . . ?
B23 N1 C1 C2 100.3(4) . . . . ?
B23 N1 C1 C6 -84.0(5) . . . . ?
B23 N1 C34 N2 12.2(3) . . . . ?
B23 N1 C34 C35 132.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# 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_klb-100
_database_code_depnum_ccdc_archive 'CCDC 2078020'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Br4, C36 H59 B N5, 3(C6 H6)'
_chemical_formula_sum            'C54 H77 Al B Br4 N5'
_chemical_formula_weight         1153.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNB
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'
Al Al 0.2130 0.2455 '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'
Br Br -0.6763 1.2805 '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                   14.3058(5)
_cell_length_b                   14.4769(5)
_cell_length_c                   14.7822(5)
_cell_angle_alpha                82.612(3)
_cell_angle_beta                 72.270(3)
_cell_angle_gamma                89.201(3)
_cell_volume                     2890.79(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.1450
_cell_measurement_theta_min      3.0600
_shelx_estimated_absorpt_T_max   0.310
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28932
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.079
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 173.00   1.00    0.96    --  106.49  19.00 120.00   79
  2  ω     30.00 119.00   1.00    0.12    --   48.45  69.00 -17.00   89
  3  ω     89.00 178.00   1.00    0.96    --  106.49  77.00-180.00   89
  4  ω     94.00 178.00   1.00    0.96    --  106.49  19.00 -90.00   84
  5  ω     92.00 178.00   1.00    0.96    --  106.49  57.00 -60.00   86
  6  ω     87.00 150.00   1.00    0.96    --  106.49  69.00 -17.00   63
  7  ω     34.00 106.00   1.00    0.96    --  106.49 -99.00 120.00   72
  8  ω     40.00 107.00   1.00    0.96    --  106.49-104.00 114.81   67
  9  ω     63.00 107.00   1.00    0.96    --  106.49-105.00  13.54   44
 10  ω     35.00  61.00   1.00    0.96    --  106.49-105.00  13.54   26
 11  ω     34.00 106.00   1.00    0.96    --  106.49 -99.00 -60.00   72
 12  ω     34.00 106.00   1.00    0.96    --  106.49-101.00-176.72   72
 13  ω    -25.00  27.00   1.00    0.12    --   48.45 -19.00-150.00   52
 14  ω    -15.00  21.00   1.00    0.12    --   48.45 -69.00-149.00   36
 15  ω     35.00  67.00   1.00    0.12    --   48.45 -69.00-149.00   32
 16  ω     44.00  84.00   1.00    0.96    --  106.49 -69.00-149.00   40
 17  ω     95.00 178.00   1.00    0.96    --  106.49 125.00   0.00   83
 18  ω   -103.00 -13.00   1.00    0.96    --  -86.25  77.00  60.00   90
 19  ω    -28.00  23.00   1.00    0.12    --  -48.45  69.00 -17.00   51
 20  ω    -42.00 -17.00   1.00    0.96    --  -86.25  69.00 -17.00   25
 21  ω    -85.00 -47.00   1.00    0.96    --  -86.25  69.00 -17.00   38
 22  ω    -68.00 -31.00   1.00    0.12    --  -48.45  69.00 -17.00   37
 23  ω    -66.00 -16.00   1.00    0.96    --  -86.25  57.00-180.00   50
 24  ω   -108.00 -30.00   1.00    0.12    --  -48.45 -69.00-149.00   78
 25  ω   -116.00 -67.00   1.00    0.96    --  -86.25 -69.00-149.00   49
 26  ω   -151.00-124.00   1.00    0.96    --  -86.25 -69.00-149.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0834153000
_diffrn_orient_matrix_UB_12      0.0093998000
_diffrn_orient_matrix_UB_13      -0.0460829000
_diffrn_orient_matrix_UB_21      0.0394669000
_diffrn_orient_matrix_UB_22      -0.0832032000
_diffrn_orient_matrix_UB_23      -0.0545458000
_diffrn_orient_matrix_UB_31      -0.0653880000
_diffrn_orient_matrix_UB_32      -0.0671690000
_diffrn_orient_matrix_UB_33      0.0841442000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7889
_reflns_number_total             10120
_reflns_odcompleteness_completeness 98.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10120
_refine_ls_number_restraints     637
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+3.7827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48A-C47A \\sim C47A-C46A \\sim C46A-C45A \\sim C45A-C44A \\sim C44A-C43A
\\sim C43A-C48A
 with sigma of 0.02
 C48A-C44A \\sim C48A-C44A \\sim C45A-C47A \\sim C45A-C43A \\sim C43A-C47A
\\sim C44A-C46A
 with sigma of 0.04
 C47A-C48A \\sim C48A-C43A \\sim C43A-C44A \\sim C45A-C44A \\sim C45A-C46A
\\sim C46A-C47A
 with sigma of 0.02
 C40A-C41A \\sim C39A-C40A \\sim C38A-C39A \\sim C37A-C38A \\sim C37A-C42A
\\sim C41A-C42A
 with sigma of 0.02
 C41B-C40B \\sim C40B-C39B \\sim C39B-C38B \\sim C38B-C37B \\sim C37B-C42B
\\sim C41B-C42B
 with sigma of 0.02
 C45B-C44B \\sim C46B-C45B \\sim C47B-C46B \\sim C47B-C48B \\sim C43B-C48B
\\sim C44B-C43B
 with sigma of 0.02
3. Restrained planarity
 C43A, C44A, C45A, C46A, C47A, C48A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Br2A \\sim Br2B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C37A \\sim C37B \\sim C38A \\sim C38B \\sim C39A \\sim C39B \\sim C40A \\sim
C40B \\sim C41A \\sim C41B \\sim C42A \\sim C42B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C43A \\sim C43B \\sim C44A \\sim C44B \\sim C45A \\sim C45B \\sim C46A \\sim
C46B \\sim C47A \\sim C47B \\sim C48A \\sim C48B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(Br2B) \\sim Ueq, Uanis(Br2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C48A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C41B) \\sim Ueq,
Uanis(C39B) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C37B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42B) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C38B) \\sim Ueq,
Uanis(C39B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C41B) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C48B) \\sim Ueq,
Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C45B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C43A, C44A, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Br2B)=1-FVAR(1)
 Sof(Br2A)=FVAR(1)
 Sof(C42B)=Sof(H42B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=1-FVAR(2)
 Sof(C42A)=Sof(H42A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=FVAR(2)
 Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=
 Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=1-FVAR(3)
 Sof(C48A)=Sof(H48A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=
 Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C30(H30), C31(H31), C33(H33), C34(H34), C42A(H42A),
 C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C42B(H42B),
 C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B), C43B(H43B),
 C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B), C48A(H48A), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C48B(H48B), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54)
7.c Fitted hexagon refined as free rotating group:
 C42A(C37A,C38A,C39A,C40A,C41A), C42B(C37B,C38B,C39B,C40B,C41B), C48A(C43A,
 C44A,C45A,C46A,C47A)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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
Br1 Br 0.86936(4) 0.78416(4) 0.26210(3) 0.05909(14) Uani 1 1 d . . . . .
Br2A Br 1.08431(10) 0.63627(7) 0.1912(2) 0.0565(5) Uani 0.783(8) 1 d . U P A 1
Br2B Br 1.1026(3) 0.6255(3) 0.1463(6) 0.0545(12) Uani 0.217(8) 1 d . U P A 2
Br3 Br 1.07009(3) 0.86122(3) 0.03633(3) 0.05201(13) Uani 1 1 d . . . . .
Br4 Br 0.90177(4) 0.65978(4) 0.04905(4) 0.06366(15) Uani 1 1 d . . . . .
Al1 Al 0.98311(8) 0.73394(8) 0.13265(9) 0.0427(3) Uani 1 1 d . . . . .
N1 N 0.54357(18) 0.81282(18) 0.80956(17) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.37439(18) 0.89622(18) 1.00074(17) 0.0238(5) Uani 1 1 d . . . . .
N3 N 0.34001(18) 0.96397(18) 0.87579(18) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.37216(19) 0.74613(18) 0.82569(19) 0.0284(6) Uani 1 1 d . . . . .
N5 N 0.1714(3) 0.5823(2) 0.7589(3) 0.0509(9) Uani 1 1 d . . . . .
C1 C 0.6162(2) 0.7615(2) 0.7534(2) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.6558(2) 0.6819(2) 0.7960(2) 0.0248(6) Uani 1 1 d . . . . .
C3 C 0.7259(2) 0.6309(2) 0.7370(2) 0.0279(7) Uani 1 1 d . . . . .
H3 H 0.749400 0.578269 0.765217 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7632(2) 0.6536(2) 0.6378(2) 0.0288(7) Uani 1 1 d . . . . .
C5 C 0.7285(2) 0.7338(2) 0.5995(2) 0.0280(7) Uani 1 1 d . . . . .
H5 H 0.753185 0.751525 0.533753 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6587(2) 0.7901(2) 0.6532(2) 0.0262(6) Uani 1 1 d . . . . .
C7 C 0.6320(2) 0.8816(2) 0.6013(2) 0.0320(7) Uani 1 1 d . . . . .
C8 C 0.7060(3) 0.9083(3) 0.5003(2) 0.0439(9) Uani 1 1 d . . . . .
H8A H 0.771102 0.912670 0.505315 0.066 Uiso 1 1 calc R U . . .
H8B H 0.689243 0.967235 0.472258 0.066 Uiso 1 1 calc R U . . .
H8C H 0.703573 0.861392 0.460560 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5311(3) 0.8703(3) 0.5870(3) 0.0412(9) Uani 1 1 d . . . . .
H9A H 0.533694 0.822931 0.546500 0.062 Uiso 1 1 calc R U . . .
H9B H 0.513625 0.928242 0.557662 0.062 Uiso 1 1 calc R U . . .
H9C H 0.482808 0.852556 0.648026 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6348(3) 0.9651(2) 0.6555(2) 0.0379(8) Uani 1 1 d . . . . .
H10A H 0.587080 0.954932 0.717763 0.057 Uiso 1 1 calc R U . . .
H10B H 0.620160 1.020898 0.620228 0.057 Uiso 1 1 calc R U . . .
H10C H 0.699052 0.971495 0.662102 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6277(2) 0.6529(2) 0.9056(2) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.6881(3) 0.5710(3) 0.9331(3) 0.0422(9) Uani 1 1 d . . . . .
H12A H 0.675344 0.517210 0.906457 0.063 Uiso 1 1 calc R U . . .
H12B H 0.669696 0.557198 1.001578 0.063 Uiso 1 1 calc R U . . .
H12C H 0.756703 0.587715 0.908351 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6500(2) 0.7357(2) 0.9526(2) 0.0320(7) Uani 1 1 d . . . . .
H13A H 0.719584 0.747927 0.932641 0.048 Uiso 1 1 calc R U . . .
H13B H 0.626502 0.720785 1.021031 0.048 Uiso 1 1 calc R U . . .
H13C H 0.617808 0.789977 0.933406 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5197(2) 0.6198(2) 0.9463(2) 0.0343(7) Uani 1 1 d . . . . .
H14A H 0.478466 0.668595 0.931457 0.051 Uiso 1 1 calc R U . . .
H14B H 0.503005 0.604307 1.014548 0.051 Uiso 1 1 calc R U . . .
H14C H 0.509986 0.565798 0.918377 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8438(2) 0.5948(2) 0.5794(2) 0.0342(7) Uani 1 1 d . . . . .
C16 C 0.8066(3) 0.4943(3) 0.5903(4) 0.0569(11) Uani 1 1 d . . . . .
H16A H 0.784019 0.469789 0.656989 0.085 Uiso 1 1 calc R U . . .
H16B H 0.858998 0.457206 0.557257 0.085 Uiso 1 1 calc R U . . .
H16C H 0.753475 0.492720 0.563480 0.085 Uiso 1 1 calc R U . . .
C17 C 0.9326(3) 0.5944(3) 0.6183(3) 0.0485(10) Uani 1 1 d . . . . .
H17A H 0.956169 0.657249 0.613260 0.073 Uiso 1 1 calc R U . . .
H17B H 0.983954 0.558674 0.581511 0.073 Uiso 1 1 calc R U . . .
H17C H 0.912890 0.567206 0.684195 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8787(3) 0.6332(3) 0.4740(3) 0.0545(11) Uani 1 1 d . . . . .
H18A H 0.824804 0.632936 0.448086 0.082 Uiso 1 1 calc R U . . .
H18B H 0.929736 0.595043 0.440547 0.082 Uiso 1 1 calc R U . . .
H18C H 0.903646 0.695783 0.466697 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3888(2) 0.8919(2) 0.9067(2) 0.0234(6) Uani 1 1 d . . . . .
C20 C 0.3152(2) 0.9705(2) 1.0301(2) 0.0262(6) Uani 1 1 d . . . . .
C21 C 0.2934(2) 1.0130(2) 0.9520(2) 0.0263(6) Uani 1 1 d . . . . .
C22 C 0.3389(2) 0.9829(2) 0.7751(2) 0.0292(7) Uani 1 1 d . . . . .
H22 H 0.379617 0.935807 0.740741 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3862(3) 1.0767(3) 0.7270(3) 0.0373(8) Uani 1 1 d . . . . .
H23A H 0.344895 1.125355 0.753957 0.056 Uiso 1 1 calc R U . . .
H23B H 0.394645 1.081891 0.659571 0.056 Uiso 1 1 calc R U . . .
H23C H 0.449016 1.082256 0.736966 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2364(3) 0.9698(3) 0.7675(3) 0.0388(8) Uani 1 1 d . . . . .
H24A H 0.208811 0.910734 0.802129 0.058 Uiso 1 1 calc R U . . .
H24B H 0.240007 0.971437 0.701418 0.058 Uiso 1 1 calc R U . . .
H24C H 0.195588 1.018853 0.794264 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4119(2) 0.8237(2) 1.0613(2) 0.0277(7) Uani 1 1 d . . . . .
H25 H 0.459075 0.787741 1.017251 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4677(3) 0.8662(3) 1.1188(3) 0.0384(8) Uani 1 1 d . . . . .
H26A H 0.513653 0.912900 1.077734 0.058 Uiso 1 1 calc R U . . .
H26B H 0.502466 0.818421 1.145573 0.058 Uiso 1 1 calc R U . . .
H26C H 0.422365 0.894129 1.169576 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3304(3) 0.7564(3) 1.1215(3) 0.0431(9) Uani 1 1 d . . . . .
H27A H 0.282042 0.788938 1.165686 0.065 Uiso 1 1 calc R U . . .
H27B H 0.356835 0.707882 1.156394 0.065 Uiso 1 1 calc R U . . .
H27C H 0.300365 0.729574 1.080667 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2844(3) 0.9964(3) 1.1290(2) 0.0370(8) Uani 1 1 d . . . . .
H28A H 0.263574 0.941385 1.174371 0.055 Uiso 1 1 calc R U . . .
H28B H 0.231011 1.038623 1.136006 0.055 Uiso 1 1 calc R U . . .
H28C H 0.338664 1.026028 1.140288 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2311(3) 1.0957(3) 0.9460(3) 0.0369(8) Uani 1 1 d . . . . .
H29A H 0.176434 1.078803 0.926167 0.055 Uiso 1 1 calc R U . . .
H29B H 0.269422 1.144698 0.900303 0.055 Uiso 1 1 calc R U . . .
H29C H 0.207453 1.116875 1.007721 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4021(3) 0.6869(2) 0.7581(3) 0.0361(8) Uani 1 1 d . . . . .
H30 H 0.468808 0.684744 0.725896 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3393(3) 0.6311(3) 0.7357(3) 0.0434(9) Uani 1 1 d . . . . .
H31 H 0.363794 0.592163 0.689042 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2367(3) 0.6315(2) 0.7827(3) 0.0404(8) Uani 1 1 d . . . . .
C33 C 0.2081(3) 0.6882(3) 0.8571(3) 0.0393(8) Uani 1 1 d . . . . .
H33 H 0.142616 0.688127 0.894243 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2749(2) 0.7427(2) 0.8747(2) 0.0331(7) Uani 1 1 d . . . . .
H34 H 0.252962 0.779967 0.923401 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2000(4) 0.5304(4) 0.6771(5) 0.0807(18) Uani 1 1 d . . . . .
H35A H 0.227551 0.572658 0.619551 0.121 Uiso 1 1 calc R U . . .
H35B H 0.143378 0.498675 0.672686 0.121 Uiso 1 1 calc R U . . .
H35C H 0.247966 0.485663 0.685064 0.121 Uiso 1 1 calc R U . . .
C36 C 0.0669(3) 0.5861(3) 0.8094(4) 0.0634(13) Uani 1 1 d . . . . .
H36A H 0.055978 0.570781 0.876973 0.095 Uiso 1 1 calc R U . . .
H36B H 0.031352 0.542266 0.787831 0.095 Uiso 1 1 calc R U . . .
H36C H 0.044439 0.647773 0.796517 0.095 Uiso 1 1 calc R U . . .
B1 B 0.4465(3) 0.8144(2) 0.8425(2) 0.0248(7) Uani 1 1 d . . . . .
C42A C -0.0065(6) 0.9764(8) 0.7612(10) 0.046(2) Uani 0.441(13) 1 d DG U P B 1
H42A H 0.028770 1.018730 0.781348 0.055 Uiso 0.441(13) 1 calc R U P B 1
C37A C -0.0303(7) 0.8880(11) 0.8124(5) 0.045(2) Uani 0.441(13) 1 d DG U P B 1
H37A H -0.011072 0.871208 0.866768 0.054 Uiso 0.441(13) 1 calc R U P B 1
C38A C -0.0830(7) 0.8248(5) 0.7822(9) 0.046(2) Uani 0.441(13) 1 d DG U P B 1
H38A H -0.098933 0.765685 0.816441 0.055 Uiso 0.441(13) 1 calc R U P B 1
C39A C -0.1117(6) 0.8500(7) 0.7009(10) 0.046(2) Uani 0.441(13) 1 d DG U P B 1
H39A H -0.146953 0.807683 0.680694 0.055 Uiso 0.441(13) 1 calc R U P B 1
C40A C -0.0879(7) 0.9384(10) 0.6497(5) 0.049(2) Uani 0.441(13) 1 d DG U P B 1
H40A H -0.107111 0.955205 0.595273 0.059 Uiso 0.441(13) 1 calc R U P B 1
C41A C -0.0352(7) 1.0016(5) 0.6798(9) 0.049(2) Uani 0.441(13) 1 d DG U P B 1
H41A H -0.019250 1.060729 0.645598 0.059 Uiso 0.441(13) 1 calc R U P B 1
C42B C -0.0152(5) 0.9445(8) 0.7941(7) 0.0452(18) Uani 0.559(13) 1 d DG U P B 2
H42B H 0.014265 0.967525 0.834957 0.054 Uiso 0.559(13) 1 calc R U P B 2
C37B C -0.0507(7) 0.8529(7) 0.8130(4) 0.0459(18) Uani 0.559(13) 1 d DG U P B 2
H37B H -0.044955 0.814604 0.866492 0.055 Uiso 0.559(13) 1 calc R U P B 2
C38B C -0.0948(6) 0.8184(3) 0.7519(8) 0.0497(19) Uani 0.559(13) 1 d DG U P B 2
H38B H -0.118492 0.757143 0.764542 0.060 Uiso 0.559(13) 1 calc R U P B 2
C39B C -0.1033(6) 0.8756(8) 0.6719(6) 0.0501(18) Uani 0.559(13) 1 d DG U P B 2
H39B H -0.132810 0.852602 0.631055 0.060 Uiso 0.559(13) 1 calc R U P B 2
C40B C -0.0679(7) 0.9673(6) 0.6530(4) 0.052(2) Uani 0.559(13) 1 d DG U P B 2
H40B H -0.073590 1.005524 0.599518 0.062 Uiso 0.559(13) 1 calc R U P B 2
C41B C -0.0238(6) 1.0017(3) 0.7141(8) 0.051(2) Uani 0.559(13) 1 d DG U P B 2
H41B H -0.000053 1.062987 0.701468 0.061 Uiso 0.559(13) 1 calc R U P B 2
C43B C 0.5235(7) 0.4519(8) 0.6969(8) 0.0683(18) Uani 0.662(16) 1 d D U P C 2
H43B H 0.568588 0.488238 0.711668 0.082 Uiso 0.662(16) 1 calc R U P C 2
C44B C 0.5291(7) 0.4465(9) 0.6029(7) 0.080(2) Uani 0.662(16) 1 d D U P C 2
H44B H 0.577185 0.481464 0.553907 0.096 Uiso 0.662(16) 1 calc R U P C 2
C45B C 0.4648(7) 0.3902(8) 0.5803(8) 0.076(2) Uani 0.662(16) 1 d D U P C 2
H45B H 0.470869 0.384826 0.516703 0.091 Uiso 0.662(16) 1 calc R U P C 2
C46B C 0.3918(7) 0.3424(6) 0.6531(9) 0.0672(19) Uani 0.662(16) 1 d D U P C 2
H46B H 0.347821 0.304071 0.639016 0.081 Uiso 0.662(16) 1 calc R U P C 2
C47B C 0.3830(7) 0.3507(7) 0.7467(8) 0.070(2) Uani 0.662(16) 1 d D U P C 2
H47B H 0.331338 0.320681 0.795943 0.084 Uiso 0.662(16) 1 calc R U P C 2
C48A C 0.4552(12) 0.4294(13) 0.7773(10) 0.068(3) Uani 0.338(16) 1 d DG U P C 1
H48A H 0.456624 0.452886 0.832500 0.082 Uiso 0.338(16) 1 calc R U P C 1
C43A C 0.5347(10) 0.4454(11) 0.6944(12) 0.070(3) Uani 0.338(16) 1 d DG U P C 1
H43A H 0.589250 0.479654 0.694232 0.084 Uiso 0.338(16) 1 calc R U P C 1
C44A C 0.5325(10) 0.4102(13) 0.6119(11) 0.069(3) Uani 0.338(16) 1 d DG U P C 1
H44A H 0.585697 0.420965 0.556444 0.083 Uiso 0.338(16) 1 calc R U P C 1
C45A C 0.4509(12) 0.3590(12) 0.6122(13) 0.071(2) Uani 0.338(16) 1 d DG U P C 1
H45A H 0.449518 0.335507 0.556924 0.086 Uiso 0.338(16) 1 calc R U P C 1
C46A C 0.3715(10) 0.3430(9) 0.6950(15) 0.066(3) Uani 0.338(16) 1 d DG U P C 1
H46A H 0.316892 0.308738 0.695192 0.080 Uiso 0.338(16) 1 calc R U P C 1
C47A C 0.3736(10) 0.3782(12) 0.7776(11) 0.068(2) Uani 0.338(16) 1 d DG U P C 1
H47A H 0.320443 0.367427 0.832980 0.082 Uiso 0.338(16) 1 calc R U P C 1
C48B C 0.4507(7) 0.4032(7) 0.7672(7) 0.0703(19) Uani 0.662(16) 1 d D U P C 2
H48B H 0.446765 0.405605 0.830855 0.084 Uiso 0.662(16) 1 calc R U P C 2
C49 C 0.7125(5) 0.2447(4) 0.5887(4) 0.0840(17) Uani 1 1 d . . . . .
H49 H 0.670843 0.267133 0.642480 0.101 Uiso 1 1 calc R U . . .
C50 C 0.8083(6) 0.2296(5) 0.5821(5) 0.0888(18) Uani 1 1 d . . . . .
H50 H 0.832501 0.242775 0.630897 0.107 Uiso 1 1 calc R U . . .
C51 C 0.8693(5) 0.1949(4) 0.5034(5) 0.0838(17) Uani 1 1 d . . . . .
H51 H 0.934477 0.183489 0.499300 0.101 Uiso 1 1 calc R U . . .
C52 C 0.8337(5) 0.1772(4) 0.4307(4) 0.0797(16) Uani 1 1 d . . . . .
H52 H 0.874888 0.153926 0.377165 0.096 Uiso 1 1 calc R U . . .
C53 C 0.7377(5) 0.1937(4) 0.4372(4) 0.0773(15) Uani 1 1 d . . . . .
H53 H 0.713696 0.182221 0.387779 0.093 Uiso 1 1 calc R U . . .
C54 C 0.6772(5) 0.2269(4) 0.5159(5) 0.0794(16) Uani 1 1 d . . . . .
H54 H 0.611818 0.237551 0.520314 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Al1 2.2949(13) . ?
Br2A Al1 2.2879(14) . ?
Br2B Al1 2.341(4) . ?
Br3 Al1 2.2980(12) . ?
Br4 Al1 2.2990(13) . ?
N1 C1 1.391(4) . ?
N1 B1 1.325(4) . ?
N2 C19 1.352(4) . ?
N2 C20 1.390(4) . ?
N2 C25 1.491(4) . ?
N3 C19 1.356(4) . ?
N3 C21 1.397(4) . ?
N3 C22 1.482(4) . ?
N4 C30 1.366(4) . ?
N4 C34 1.357(4) . ?
N4 B1 1.556(4) . ?
N5 C32 1.337(5) . ?
N5 C35 1.455(6) . ?
N5 C36 1.457(6) . ?
C1 C2 1.434(4) . ?
C1 C6 1.427(4) . ?
C2 C3 1.387(4) . ?
C2 C11 1.547(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C4 C5 1.378(5) . ?
C4 C15 1.535(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(4) . ?
C6 C7 1.547(4) . ?
C7 C8 1.550(5) . ?
C7 C9 1.536(5) . ?
C7 C10 1.540(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.542(5) . ?
C11 C13 1.544(5) . ?
C11 C14 1.537(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.528(5) . ?
C15 C17 1.546(5) . ?
C15 C18 1.515(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 B1 1.615(5) . ?
C20 C21 1.357(5) . ?
C20 C28 1.488(4) . ?
C21 C29 1.492(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.513(5) . ?
C22 C24 1.522(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.517(5) . ?
C25 C27 1.509(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.355(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.421(6) . ?
C32 C33 1.415(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.353(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C42A H42A 0.9300 . ?
C42A C37A 1.3900 . ?
C42A C41A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9300 . ?
C42B H42B 0.9300 . ?
C42B C37B 1.3900 . ?
C42B C41B 1.3900 . ?
C37B H37B 0.9300 . ?
C37B C38B 1.3900 . ?
C38B H38B 0.9300 . ?
C38B C39B 1.3900 . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9300 . ?
C40B C41B 1.3900 . ?
C41B H41B 0.9300 . ?
C43B H43B 0.9300 . ?
C43B C44B 1.380(10) . ?
C43B C48B 1.354(9) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.380(10) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.368(10) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.372(10) . ?
C47B H47B 0.9300 . ?
C47B C48B 1.367(10) . ?
C48A H48A 0.9300 . ?
C48A C43A 1.3900 . ?
C48A C47A 1.3900 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9300 . ?
C48B H48B 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.362(9) . ?
C49 C54 1.373(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.374(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.368(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.360(8) . ?
C54 H54 0.9300 . ?

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
Br1 Al1 Br2B 123.4(2) . . ?
Br1 Al1 Br3 108.67(5) . . ?
Br1 Al1 Br4 108.62(5) . . ?
Br2A Al1 Br1 106.99(10) . . ?
Br2A Al1 Br3 110.70(6) . . ?
Br2A Al1 Br4 112.11(7) . . ?
Br3 Al1 Br2B 104.71(12) . . ?
Br3 Al1 Br4 109.64(5) . . ?
Br4 Al1 Br2B 101.19(18) . . ?
B1 N1 C1 139.1(3) . . ?
C19 N2 C20 110.3(2) . . ?
C19 N2 C25 121.7(3) . . ?
C20 N2 C25 127.7(3) . . ?
C19 N3 C21 109.7(2) . . ?
C19 N3 C22 122.4(3) . . ?
C21 N3 C22 127.9(3) . . ?
C30 N4 B1 120.9(3) . . ?
C34 N4 C30 116.1(3) . . ?
C34 N4 B1 122.9(3) . . ?
C32 N5 C35 121.9(4) . . ?
C32 N5 C36 120.4(4) . . ?
C35 N5 C36 117.4(3) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 C6 121.1(3) . . ?
C6 C1 C2 117.9(3) . . ?
C1 C2 C11 122.9(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C11 118.2(3) . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 124.1(3) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C15 120.0(3) . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 C15 123.9(3) . . ?
C4 C5 H5 117.9 . . ?
C4 C5 C6 124.1(3) . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C7 122.9(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 118.3(3) . . ?
C6 C7 C8 112.2(3) . . ?
C9 C7 C6 110.0(3) . . ?
C9 C7 C8 106.5(3) . . ?
C9 C7 C10 111.2(3) . . ?
C10 C7 C6 111.7(3) . . ?
C10 C7 C8 105.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 112.6(3) . . ?
C12 C11 C13 106.5(3) . . ?
C13 C11 C2 108.8(3) . . ?
C14 C11 C2 110.8(3) . . ?
C14 C11 C12 105.9(3) . . ?
C14 C11 C13 112.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 C17 108.7(3) . . ?
C16 C15 C4 110.2(3) . . ?
C16 C15 C17 108.2(3) . . ?
C18 C15 C4 112.3(3) . . ?
C18 C15 C16 109.2(3) . . ?
C18 C15 C17 108.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 N3 106.2(3) . . ?
N2 C19 B1 128.4(3) . . ?
N3 C19 B1 125.3(3) . . ?
N2 C20 C28 125.1(3) . . ?
C21 C20 N2 106.7(3) . . ?
C21 C20 C28 128.2(3) . . ?
N3 C21 C29 125.3(3) . . ?
C20 C21 N3 107.0(3) . . ?
C20 C21 C29 127.8(3) . . ?
N3 C22 H22 106.6 . . ?
N3 C22 C23 111.8(3) . . ?
N3 C22 C24 111.6(3) . . ?
C23 C22 H22 106.6 . . ?
C23 C22 C24 113.2(3) . . ?
C24 C22 H22 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25 106.6 . . ?
N2 C25 C26 112.1(3) . . ?
N2 C25 C27 110.8(3) . . ?
C26 C25 H25 106.6 . . ?
C27 C25 H25 106.6 . . ?
C27 C25 C26 113.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30 118.4 . . ?
C31 C30 N4 123.2(3) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
N5 C32 C31 123.0(4) . . ?
N5 C32 C33 122.0(4) . . ?
C33 C32 C31 114.9(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
N4 C34 H34 118.0 . . ?
C33 C34 N4 123.9(3) . . ?
C33 C34 H34 118.0 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 B1 N4 126.8(3) . . ?
N1 B1 C19 122.8(3) . . ?
N4 B1 C19 110.3(2) . . ?
C37A C42A H42A 120.0 . . ?
C37A C42A C41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C37B C42B C41B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C37B H37B 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C44B C43B H43B 120.7 . . ?
C48B C43B H43B 120.7 . . ?
C48B C43B C44B 118.5(9) . . ?
C43B C44B H44B 119.4 . . ?
C45B C44B C43B 121.2(8) . . ?
C45B C44B H44B 119.4 . . ?
C44B C45B H45B 120.6 . . ?
C46B C45B C44B 118.8(8) . . ?
C46B C45B H45B 120.6 . . ?
C45B C46B H46B 119.8 . . ?
C45B C46B C47B 120.4(8) . . ?
C47B C46B H46B 119.8 . . ?
C46B C47B H47B 120.2 . . ?
C48B C47B C46B 119.6(8) . . ?
C48B C47B H47B 120.2 . . ?
C43A C48A H48A 120.0 . . ?
C43A C48A C47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C43A H43A 120.0 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C43B C48B C47B 121.4(9) . . ?
C43B C48B H48B 119.3 . . ?
C47B C48B H48B 119.3 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C54 120.0(6) . . ?
C54 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.9(6) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.2(6) . . ?
C53 C54 H54 119.9 . . ?

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
N1 C1 C2 C3 177.9(3) . . . . ?
N1 C1 C2 C11 -5.2(5) . . . . ?
N1 C1 C6 C5 -177.4(3) . . . . ?
N1 C1 C6 C7 3.5(5) . . . . ?
N2 C19 B1 N1 -77.8(4) . . . . ?
N2 C19 B1 N4 102.9(3) . . . . ?
N2 C20 C21 N3 -0.2(3) . . . . ?
N2 C20 C21 C29 179.3(3) . . . . ?
N3 C19 B1 N1 106.1(4) . . . . ?
N3 C19 B1 N4 -73.2(4) . . . . ?
N4 C30 C31 C32 0.0(6) . . . . ?
N5 C32 C33 C34 -174.9(4) . . . . ?
C1 N1 B1 N4 0.8(6) . . . . ?
C1 N1 B1 C19 -178.3(3) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C2 C11 C12 -174.3(3) . . . . ?
C1 C2 C11 C13 -56.5(4) . . . . ?
C1 C2 C11 C14 67.3(4) . . . . ?
C1 C6 C7 C8 165.6(3) . . . . ?
C1 C6 C7 C9 -76.1(4) . . . . ?
C1 C6 C7 C10 47.9(4) . . . . ?
C2 C1 C6 C5 7.2(4) . . . . ?
C2 C1 C6 C7 -171.9(3) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C2 C3 C4 C15 177.5(3) . . . . ?
C3 C2 C11 C12 2.7(4) . . . . ?
C3 C2 C11 C13 120.5(3) . . . . ?
C3 C2 C11 C14 -115.7(3) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C3 C4 C15 C16 61.1(4) . . . . ?
C3 C4 C15 C17 -57.3(4) . . . . ?
C3 C4 C15 C18 -176.9(3) . . . . ?
C4 C5 C6 C1 -3.2(5) . . . . ?
C4 C5 C6 C7 175.9(3) . . . . ?
C5 C4 C15 C16 -123.8(4) . . . . ?
C5 C4 C15 C17 117.7(4) . . . . ?
C5 C4 C15 C18 -1.8(5) . . . . ?
C5 C6 C7 C8 -13.5(4) . . . . ?
C5 C6 C7 C9 104.8(3) . . . . ?
C5 C6 C7 C10 -131.2(3) . . . . ?
C6 C1 C2 C3 -6.7(4) . . . . ?
C6 C1 C2 C11 170.3(3) . . . . ?
C11 C2 C3 C4 -175.0(3) . . . . ?
C15 C4 C5 C6 -176.7(3) . . . . ?
C19 N2 C20 C21 -0.4(3) . . . . ?
C19 N2 C20 C28 -179.8(3) . . . . ?
C19 N2 C25 C26 130.6(3) . . . . ?
C19 N2 C25 C27 -101.4(3) . . . . ?
C19 N3 C21 C20 0.7(3) . . . . ?
C19 N3 C21 C29 -178.8(3) . . . . ?
C19 N3 C22 C23 -117.4(3) . . . . ?
C19 N3 C22 C24 114.6(3) . . . . ?
C20 N2 C19 N3 0.8(3) . . . . ?
C20 N2 C19 B1 -175.9(3) . . . . ?
C20 N2 C25 C26 -55.3(4) . . . . ?
C20 N2 C25 C27 72.7(4) . . . . ?
C21 N3 C19 N2 -0.9(3) . . . . ?
C21 N3 C19 B1 175.9(3) . . . . ?
C21 N3 C22 C23 63.3(4) . . . . ?
C21 N3 C22 C24 -64.7(4) . . . . ?
C22 N3 C19 N2 179.7(3) . . . . ?
C22 N3 C19 B1 -3.5(4) . . . . ?
C22 N3 C21 C20 -179.9(3) . . . . ?
C22 N3 C21 C29 0.6(5) . . . . ?
C25 N2 C19 N3 175.9(2) . . . . ?
C25 N2 C19 B1 -0.8(4) . . . . ?
C25 N2 C20 C21 -175.1(3) . . . . ?
C25 N2 C20 C28 5.5(5) . . . . ?
C28 C20 C21 N3 179.2(3) . . . . ?
C28 C20 C21 C29 -1.3(6) . . . . ?
C30 N4 C34 C33 -3.2(5) . . . . ?
C30 N4 B1 N1 -12.7(5) . . . . ?
C30 N4 B1 C19 166.5(3) . . . . ?
C30 C31 C32 N5 175.6(4) . . . . ?
C30 C31 C32 C33 -4.3(6) . . . . ?
C31 C32 C33 C34 5.0(5) . . . . ?
C32 C33 C34 N4 -1.3(6) . . . . ?
C34 N4 C30 C31 3.8(5) . . . . ?
C34 N4 B1 N1 168.6(3) . . . . ?
C34 N4 B1 C19 -12.2(4) . . . . ?
C35 N5 C32 C31 -5.3(7) . . . . ?
C35 N5 C32 C33 174.6(4) . . . . ?
C36 N5 C32 C31 -179.5(4) . . . . ?
C36 N5 C32 C33 0.3(6) . . . . ?
B1 N1 C1 C2 -90.1(5) . . . . ?
B1 N1 C1 C6 94.6(5) . . . . ?
B1 N4 C30 C31 -174.9(3) . . . . ?
B1 N4 C34 C33 175.6(3) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C37A C42A C41A C40A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C41A C42A C37A C38A 0.0 . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C37B C42B C41B C40B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C41B C42B C37B C38B 0.0 . . . . ?
C43B C44B C45B C46B 2.8(14) . . . . ?
C44B C43B C48B C47B -1.0(14) . . . . ?
C44B C45B C46B C47B 0.1(13) . . . . ?
C45B C46B C47B C48B -3.4(13) . . . . ?
C46B C47B C48B C43B 3.8(13) . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
C43A C48A C47A C46A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C47A C48A C43A C44A 0.0 . . . . ?
C48B C43B C44B C45B -2.4(15) . . . . ?
C49 C50 C51 C52 1.2(10) . . . . ?
C50 C49 C54 C53 0.3(9) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C51 C52 C53 C54 -0.6(9) . . . . ?
C52 C53 C54 C49 0.6(9) . . . . ?
C54 C49 C50 C51 -1.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.518
