#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:06:00 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566159
loop_
_publ_author_name
'Guo, Rui'
'Zhang, Xin'
'Li, Tong'
'Li, Qianli'
'Ruiz, David A.'
'Liu, Liu Leo'
'Tung, Chen-Ho'
'Kong, Lingbing'
_publ_section_title
;
 Unraveling the reactivity of a cationic iminoborane: avenues to unusual
 boron cations
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2303
_journal_page_last               2309
_journal_paper_doi               10.1039/D2SC00002D
_journal_volume                  13
_journal_year                    2022
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-11 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7667(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.64878(13)
_cell_length_b                   21.8402(2)
_cell_length_c                   19.4954(2)
_cell_measurement_reflns_used    27821
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.2170
_cell_measurement_theta_min      3.0540
_cell_volume                     5156.68(9)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_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
_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_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0585
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8034
_reflns_number_total             9185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00002d2.cif
_cod_data_source_block           klb-119
_cod_depositor_comments
'Adding full bibliography for 1566151--1566160.cif.'
_cod_original_cell_volume        5156.69(10)
_cod_database_code               1566159
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CBN
_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.
;
_shelx_estimated_absorpt_t_max   0.602
_shelx_estimated_absorpt_t_min   0.398
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
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'
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
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'
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_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_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) . . . . ?
