# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Br2Hex2DPP
_database_code_depnum_ccdc_archive 'CCDC 2208888'
loop_
_audit_author_name
_audit_author_address
'Stephen Argent'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_nottingham_internal_coll_name   DPPFME
_nottingham_internal_coll_number 18825
_nottingham_internal_coll_client FM/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '16.00, 4.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   23/11/2020
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 25/11/2020
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 30/11/2020
_nottingham_internal_solution_user pczspa
_nottingham_internal_refinement_date 30/11/2020
_nottingham_internal_refinement_user pczspa
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 30/11/2020
_nottingham_internal_validation_user pczspa
_nottingham_internal_archive_date 30/11/2020
_refine_special_details          ?
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Br2 N2 O2'
_chemical_formula_sum            'C30 H34 Br2 N2 O2'
_chemical_formula_weight         614.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H34Br2N2O2
_chemical_oxdiff_usercomment     
'DPPFME #18225 GVB-1855 FM/DBA fomblin micromount'
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'
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'
Br Br -0.6763 1.2805 '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                   14.6708(5)
_cell_length_b                   15.2829(6)
_cell_length_c                   15.5753(4)
_cell_angle_alpha                106.052(3)
_cell_angle_beta                 103.399(3)
_cell_angle_gamma                115.453(4)
_cell_volume                     2771.97(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22499
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.3800
_cell_measurement_theta_min      3.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0543
0 0 -1 0.0543
-2 -5 3 0.1039
2 5 -3 0.1039
-5 4 -2 0.0925
5 -3 1 0.0574
-1 0 0 0.0991
2 -5 3 0.0638
-5 3 4 0.0936
5 -3 -4 0.0492
3 -5 -2 0.0720
1 -1 -5 0.0362

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0008 0.9996 -0.0235 0.1099 -0.0057
-0.0003 -0.0008 -0.9996 0.0235 -0.1099 0.0057
-1.9949 -5.0061 2.9999 0.0508 -0.0558 -0.6876
1.9949 5.0061 -2.9999 -0.0508 0.0558 0.6876
-4.9957 4.0062 -1.9988 0.6007 -0.1437 0.0738
4.9951 -3.0053 0.9991 -0.5620 0.0968 0.0373
-0.9987 0.0002 0.0002 0.0986 -0.0352 -0.0718
2.0001 -5.0067 2.9991 -0.3436 0.0850 -0.4003
-4.9935 3.0093 3.9992 0.4445 0.4527 -0.0657
4.9935 -3.0093 -3.9992 -0.4445 -0.4527 0.0657
2.9973 -5.0109 -1.9993 -0.3246 -0.4294 -0.3001
0.9975 -1.0060 -4.9983 0.0038 -0.5774 -0.0052

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40153
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.290
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  30.00   1.00    4.00    --  -41.12  38.00 -30.00   49
  2  ω    -20.00  24.00   1.00    4.00    --  -41.12  38.00  90.00   44
  3  ω    -17.00  15.00   1.00    4.00    --  -41.12  38.00 -60.00   32
  4  ω    -98.00 -72.00   1.00    4.00    --  -41.12-144.00-104.00   26
  5  ω      3.00  36.00   1.00    4.00    --  -41.12  19.00-180.00   33
  6  ω     18.00 113.00   1.00    4.00    --   41.12  38.00 -60.00   95
  7  ω      6.00  81.00   1.00    4.00    --   41.12 -99.00-150.00   75
  8  ω     10.00  46.00   1.00    4.00    --   41.12  74.00 -56.77   36
  9  ω     28.00  95.00   1.00    4.00    --   41.12-125.00 120.00   67
 10  ω     17.00  68.00   1.00    4.00    --   41.12  57.00  90.00   51
 11  ω     19.00  82.00   1.00    4.00    --   41.12  38.00 120.00   63
 12  ω     11.00 111.00   1.00    4.00    --   41.12  72.00 173.30  100
 13  ω     87.00 114.00   1.00    4.00    --   41.12  74.00 -56.77   27
 14  ω      9.00  37.00   1.00    4.00    --   41.12  81.00 -10.10   28
 15  ω     26.00 107.00   1.00    4.00    --   41.12  38.00  30.00   81
 16  ω      9.00  42.00   1.00    4.00    --   41.12  79.00-127.60   33
 17  ω     13.00  42.00   1.00    4.00    --   41.12  81.00  31.66   29
 18  ω     10.00  41.00   1.00    4.00    --   41.12  76.00 127.98   31
 19  ω     72.00  99.00   1.00   16.00    --  101.13  69.00 -90.41   27
 20  ω    107.00 138.00   1.00   16.00    --  101.13  59.00 -45.09   31
 21  ω     77.00 128.00   1.00   16.00    --  101.13  52.00-126.95   51
 22  ω     75.00 103.00   1.00   16.00    --  101.13  59.00 -45.09   28
 23  ω     72.00  99.00   1.00   16.00    --  101.13  68.00-162.00   27
 24  ω     74.00 134.00   1.00   16.00    --  101.13  61.00 120.00   60
 25  ω     73.00 114.00   1.00   16.00    --  101.13  66.00 148.04   41
 26  ω     21.00 108.00   1.00   16.00    --  101.13-103.00 -75.70   87
 27  ω     27.00 113.00   1.00   16.00    --  101.13-125.00   0.00   86
 28  ω     44.00  91.00   1.00   16.00    --  101.13 -77.00  90.00   47
 29  ω     72.00 143.00   1.00   16.00    --  101.13  68.00 155.83   71
 30  ω     72.00 100.00   1.00   16.00    --  101.13  69.00-156.95   28
 31  ω     73.00 100.00   1.00   16.00    --  101.13  67.00  -4.81   27
 32  ω     73.00 100.00   1.00   16.00    --  101.13  65.00  16.18   27
 33  ω     72.00 148.00   1.00   16.00    --  101.13  69.00 130.95   76
 34  ω     74.00 171.00   1.00   16.00    --  101.13  63.00 -21.30   97
 35  ω     74.00 101.00   1.00   16.00    --  101.13  61.00 -60.00   27
 36  ω     74.00 157.00   1.00   16.00    --  101.13  64.00-174.45   83
 37  ω     73.00 144.00   1.00   16.00    --  101.13  66.00  38.99   71
 38  ω     74.00 101.00   1.00   16.00    --  101.13  61.00  90.00   27
 39  ω     31.00  70.00   1.00   16.00    --  101.13 -45.00-180.00   39
 40  ω     71.00  97.00   1.00   16.00    --  101.13  72.00 117.37   26
 41  ω     74.00 101.00   1.00   16.00    --  101.13  61.00 -90.00   27
 42  ω     31.00 113.00   1.00   16.00    --  101.13-125.00 120.00   82
 43  ω     18.00 103.00   1.00   16.00    --  101.13 -94.00-180.00   85
 44  ω     32.00  70.00   1.00   16.00    --  101.13 -45.00 -60.00   38
 45  ω     73.00 140.00   1.00   16.00    --  101.13  69.00  22.89   67
 46  ω     74.00 137.00   1.00   16.00    --  101.13  61.00 -30.00   63
 47  ω    110.00 170.00   1.00   16.00    --  101.13  64.00-120.78   60
 48  ω     76.00 104.00   1.00   16.00    --  101.13  55.00 116.99   28
 49  ω     73.00  75.00   1.00   16.00    --  101.13  64.00-120.78    2
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0987138000
_diffrn_orient_matrix_UB_12      0.0151165000
_diffrn_orient_matrix_UB_13      -0.0234964000
_diffrn_orient_matrix_UB_21      0.0352758000
_diffrn_orient_matrix_UB_22      0.0629428000
_diffrn_orient_matrix_UB_23      0.1098817000
_diffrn_orient_matrix_UB_31      0.0719322000
_diffrn_orient_matrix_UB_32      0.1052195000
_diffrn_orient_matrix_UB_33      -0.0057909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10022
_reflns_number_total             10619
_reflns_odcompleteness_completeness 99.34
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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         0.785
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.106
_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)+(0.0385P)²+12.4022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1268
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C12A(H12A,H12B), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,
 H15B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,H20B),
 C21A(H21A,H21B), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13C,H13D), C14B(H14C,
 H14D), C15B(H15C,H15D), C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,H19D),
 C20B(H20C,H20D), C21B(H21C,H21D)
1.b Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C25A(H25A), C27A(H27A), C28A(H28A), C31A(H31A), C32A(H32A),
 C34A(H34A), C35A(H35A), C24B(H24B), C25B(H25B), C27B(H27B), C28B(H28B),
 C31B(H31B), C32B(H32B), C34B(H34B), C35B(H35B)
1.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C22A(H22A,H22B,H22C), C16B(H16D,H16E,H16F), C22B(H22D,
 H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1A Br 1.18267(4) -0.14197(4) 0.23142(3) 0.03763(13) Uani 1 1 d . . . . .
Br2A Br 1.10257(4) 0.67444(4) 0.99541(3) 0.03301(12) Uani 1 1 d . . . . .
N1A N 1.0174(3) 0.3121(3) 0.5461(2) 0.0197(6) Uani 1 1 d . . . . .
C2A C 1.0310(3) 0.2329(3) 0.4850(3) 0.0192(7) Uani 1 1 d . . . . .
O3A O 0.9870(2) 0.1914(2) 0.39588(19) 0.0251(6) Uani 1 1 d . . . . .
C4A C 1.1046(3) 0.2209(3) 0.5544(3) 0.0183(7) Uani 1 1 d . . . . .
C5A C 1.1716(3) 0.1795(3) 0.5606(3) 0.0184(7) Uani 1 1 d . . . . .
N6A N 1.2390(3) 0.2221(3) 0.6587(2) 0.0208(6) Uani 1 1 d . . . . .
C7A C 1.2173(3) 0.2927(3) 0.7189(3) 0.0198(7) Uani 1 1 d . . . . .
O8A O 1.2660(2) 0.3395(2) 0.80765(19) 0.0255(6) Uani 1 1 d . . . . .
C9A C 1.1296(3) 0.2900(3) 0.6503(3) 0.0193(7) Uani 1 1 d . . . . .
C10A C 1.0763(3) 0.3447(3) 0.6443(3) 0.0197(7) Uani 1 1 d . . . . .
C11A C 0.9314(3) 0.3316(3) 0.5058(3) 0.0226(8) Uani 1 1 d . . . . .
H11A H 0.910857 0.307833 0.434625 0.027 Uiso 1 1 calc R U . . .
H11B H 0.961231 0.409594 0.535604 0.027 Uiso 1 1 calc R U . . .
C12A C 0.8282(3) 0.2734(3) 0.5235(3) 0.0238(8) Uani 1 1 d . . . . .
H12A H 0.775080 0.293110 0.498061 0.029 Uiso 1 1 calc R U . . .
H12B H 0.848691 0.297830 0.594753 0.029 Uiso 1 1 calc R U . . .
C13A C 0.7721(3) 0.1512(3) 0.4750(3) 0.0255(8) Uani 1 1 d . . . . .
H13A H 0.822414 0.131245 0.505928 0.031 Uiso 1 1 calc R U . . .
H13B H 0.759655 0.127901 0.405255 0.031 Uiso 1 1 calc R U . . .
C14A C 0.6615(3) 0.0908(4) 0.4823(3) 0.0292(9) Uani 1 1 d . . . . .
H14A H 0.631223 0.012918 0.449326 0.035 Uiso 1 1 calc R U . . .
H14B H 0.675359 0.109471 0.552031 0.035 Uiso 1 1 calc R U . . .
C15A C 0.5743(4) 0.1133(4) 0.4381(3) 0.0334(10) Uani 1 1 d . . . . .
H15A H 0.505230 0.067344 0.443054 0.040 Uiso 1 1 calc R U . . .
H15B H 0.599613 0.188906 0.477093 0.040 Uiso 1 1 calc R U . . .
C16A C 0.5491(4) 0.0938(4) 0.3318(4) 0.0409(11) Uani 1 1 d . . . . .
H16A H 0.528128 0.020391 0.293017 0.061 Uiso 1 1 calc R U . . .
H16B H 0.614730 0.144679 0.326926 0.061 Uiso 1 1 calc R U . . .
H16C H 0.488178 0.103742 0.306911 0.061 Uiso 1 1 calc R U . . .
C17A C 1.3077(3) 0.1872(3) 0.7044(3) 0.0230(8) Uani 1 1 d . . . . .
H17A H 1.368859 0.248263 0.765885 0.028 Uiso 1 1 calc R U . . .
H17B H 1.340399 0.165128 0.660330 0.028 Uiso 1 1 calc R U . . .
C18A C 1.2419(3) 0.0938(3) 0.7268(3) 0.0249(8) Uani 1 1 d . . . . .
H18A H 1.192834 0.107592 0.754965 0.030 Uiso 1 1 calc R U . . .
H18B H 1.195001 0.027172 0.665361 0.030 Uiso 1 1 calc R U . . .
C19A C 1.3176(4) 0.0785(4) 0.7982(3) 0.0314(9) Uani 1 1 d . . . . .
H19A H 1.354888 0.140160 0.862944 0.038 Uiso 1 1 calc R U . . .
H19B H 1.375289 0.078212 0.775612 0.038 Uiso 1 1 calc R U . . .
C20A C 1.2574(4) -0.0252(4) 0.8095(3) 0.0304(9) Uani 1 1 d . . . . .
H20A H 1.226969 -0.086887 0.746243 0.036 Uiso 1 1 calc R U . . .
H20B H 1.311685 -0.028337 0.857918 0.036 Uiso 1 1 calc R U . . .
C21A C 1.1643(4) -0.0369(3) 0.8415(3) 0.0301(9) Uani 1 1 d . . . . .
H21A H 1.109528 -0.033732 0.793593 0.036 Uiso 1 1 calc R U . . .
H21B H 1.194164 0.023645 0.905505 0.036 Uiso 1 1 calc R U . . .
C22A C 1.1076(4) -0.1420(4) 0.8500(4) 0.0402(11) Uani 1 1 d . . . . .
H22A H 1.082504 -0.201818 0.788030 0.060 Uiso 1 1 calc R U . . .
H22B H 1.044122 -0.149894 0.865181 0.060 Uiso 1 1 calc R U . . .
H22C H 1.159788 -0.142096 0.902248 0.060 Uiso 1 1 calc R U . . .
C23A C 1.1761(3) 0.1047(3) 0.4813(3) 0.0185(7) Uani 1 1 d . . . . .
C24A C 1.0769(3) 0.0141(3) 0.4078(3) 0.0219(8) Uani 1 1 d . . . . .
H24A H 1.008572 0.002550 0.409702 0.026 Uiso 1 1 calc R U . . .
C25A C 1.0781(3) -0.0588(3) 0.3325(3) 0.0259(8) Uani 1 1 d . . . . .
H25A H 1.011008 -0.120972 0.283229 0.031 Uiso 1 1 calc R U . . .
C26A C 1.1780(3) -0.0397(3) 0.3301(3) 0.0229(8) Uani 1 1 d . . . . .
C27A C 1.2767(3) 0.0517(3) 0.3992(3) 0.0232(8) Uani 1 1 d . . . . .
H27A H 1.344489 0.064981 0.394708 0.028 Uiso 1 1 calc R U . . .
C28A C 1.2754(3) 0.1235(3) 0.4749(3) 0.0216(8) Uani 1 1 d . . . . .
H28A H 1.342828 0.186199 0.522974 0.026 Uiso 1 1 calc R U . . .
C30A C 1.0813(3) 0.4252(3) 0.7261(3) 0.0198(7) Uani 1 1 d . . . . .
C31A C 1.0758(3) 0.4050(3) 0.8071(3) 0.0252(8) Uani 1 1 d . . . . .
H31A H 1.067369 0.339881 0.807190 0.030 Uiso 1 1 calc R U . . .
C32A C 1.0822(3) 0.4785(3) 0.8875(3) 0.0267(8) Uani 1 1 d . . . . .
H32A H 1.076717 0.463732 0.942078 0.032 Uiso 1 1 calc R U . . .
C33A C 1.0969(3) 0.5738(3) 0.8869(3) 0.0225(8) Uani 1 1 d . . . . .
C34A C 1.1062(3) 0.5978(3) 0.8087(3) 0.0235(8) Uani 1 1 d . . . . .
H34A H 1.118264 0.664675 0.810660 0.028 Uiso 1 1 calc R U . . .
C35A C 1.0976(3) 0.5232(3) 0.7278(3) 0.0213(8) Uani 1 1 d . . . . .
H35A H 1.102741 0.538312 0.673319 0.026 Uiso 1 1 calc R U . . .
Br1B Br 0.69627(4) 0.90918(4) 0.86752(3) 0.03260(12) Uani 1 1 d . . . . .
Br2B Br 0.59695(4) 0.10320(3) -0.05228(3) 0.03042(11) Uani 1 1 d . . . . .
N1B N 0.5629(3) 0.5092(3) 0.2633(2) 0.0206(6) Uani 1 1 d . . . . .
C2B C 0.5745(3) 0.5751(3) 0.3549(3) 0.0212(8) Uani 1 1 d . . . . .
O3B O 0.5278(2) 0.6248(2) 0.3631(2) 0.0252(6) Uani 1 1 d . . . . .
C4B C 0.6480(3) 0.5645(3) 0.4260(3) 0.0191(7) Uani 1 1 d . . . . .
C5B C 0.7097(3) 0.6068(3) 0.5238(3) 0.0188(7) Uani 1 1 d . . . . .
N6B N 0.7766(3) 0.5642(3) 0.5351(2) 0.0205(6) Uani 1 1 d . . . . .
C7B C 0.7558(3) 0.4896(3) 0.4440(3) 0.0213(8) Uani 1 1 d . . . . .
O8B O 0.8014(2) 0.4388(2) 0.4359(2) 0.0254(6) Uani 1 1 d . . . . .
C9B C 0.6738(3) 0.4920(3) 0.3737(3) 0.0194(7) Uani 1 1 d . . . . .
C10B C 0.6213(3) 0.4584(3) 0.2750(3) 0.0193(7) Uani 1 1 d . . . . .
C11B C 0.4870(3) 0.4927(3) 0.1724(3) 0.0226(8) Uani 1 1 d . . . . .
H11C H 0.523262 0.498077 0.126234 0.027 Uiso 1 1 calc R U . . .
H11D H 0.470560 0.550259 0.186228 0.027 Uiso 1 1 calc R U . . .
C12B C 0.3790(3) 0.3843(3) 0.1245(3) 0.0253(8) Uani 1 1 d . . . . .
H12C H 0.340244 0.379694 0.168822 0.030 Uiso 1 1 calc R U . . .
H12D H 0.394816 0.326259 0.112446 0.030 Uiso 1 1 calc R U . . .
C13B C 0.3055(4) 0.3698(4) 0.0281(3) 0.0331(10) Uani 1 1 d . . . . .
H13C H 0.348686 0.384870 -0.011942 0.040 Uiso 1 1 calc R U . . .
H13D H 0.282589 0.422547 0.041692 0.040 Uiso 1 1 calc R U . . .
C14B C 0.2023(4) 0.2567(4) -0.0304(3) 0.0329(10) Uani 1 1 d . . . . .
H14C H 0.165449 0.249089 -0.096166 0.039 Uiso 1 1 calc R U . . .
H14D H 0.225671 0.204083 -0.038735 0.039 Uiso 1 1 calc R U . . .
C15B C 0.1198(4) 0.2288(4) 0.0146(4) 0.0437(12) Uani 1 1 d . . . . .
H15C H 0.092312 0.278081 0.019486 0.052 Uiso 1 1 calc R U . . .
H15D H 0.156511 0.238862 0.081490 0.052 Uiso 1 1 calc R U . . .
C16B C 0.0227(4) 0.1138(4) -0.0447(4) 0.0451(12) Uani 1 1 d . . . . .
H16D H -0.015612 0.104222 -0.110297 0.068 Uiso 1 1 calc R U . . .
H16E H -0.028412 0.098417 -0.012404 0.068 Uiso 1 1 calc R U . . .
H16F H 0.049550 0.064709 -0.049753 0.068 Uiso 1 1 calc R U . . .
C17B C 0.8357(3) 0.5659(3) 0.6260(3) 0.0240(8) Uani 1 1 d . . . . .
H17C H 0.879272 0.640110 0.678055 0.029 Uiso 1 1 calc R U . . .
H17D H 0.887687 0.543020 0.616313 0.029 Uiso 1 1 calc R U . . .
C18B C 0.7559(3) 0.4917(4) 0.6581(3) 0.0275(9) Uani 1 1 d . . . . .
H18C H 0.706268 0.516666 0.670899 0.033 Uiso 1 1 calc R U . . .
H18D H 0.709869 0.418129 0.604812 0.033 Uiso 1 1 calc R U . . .
C19B C 0.8183(4) 0.4898(4) 0.7500(3) 0.0303(9) Uani 1 1 d . . . . .
H19C H 0.866450 0.463199 0.736095 0.036 Uiso 1 1 calc R U . . .
H19D H 0.866343 0.564014 0.802072 0.036 Uiso 1 1 calc R U . . .
C20B C 0.7429(4) 0.4199(4) 0.7869(3) 0.0331(10) Uani 1 1 d . . . . .
H20C H 0.789079 0.425491 0.848090 0.040 Uiso 1 1 calc R U . . .
H20D H 0.696746 0.448300 0.802847 0.040 Uiso 1 1 calc R U . . .
C21B C 0.6680(4) 0.3028(4) 0.7157(3) 0.0351(10) Uani 1 1 d . . . . .
H21C H 0.713073 0.275635 0.694560 0.042 Uiso 1 1 calc R U . . .
H21D H 0.615949 0.295919 0.657217 0.042 Uiso 1 1 calc R U . . .
C22B C 0.6024(4) 0.2339(5) 0.7595(4) 0.0465(13) Uani 1 1 d . . . . .
H22D H 0.560095 0.158306 0.712615 0.070 Uiso 1 1 calc R U . . .
H22E H 0.551687 0.255404 0.774130 0.070 Uiso 1 1 calc R U . . .
H22F H 0.653244 0.243828 0.819720 0.070 Uiso 1 1 calc R U . . .
C23B C 0.7097(3) 0.6821(3) 0.6058(3) 0.0192(7) Uani 1 1 d . . . . .
C24B C 0.8072(3) 0.7704(3) 0.6836(3) 0.0228(8) Uani 1 1 d . . . . .
H24B H 0.876688 0.783637 0.683469 0.027 Uiso 1 1 calc R U . . .
C25B C 0.8031(3) 0.8382(3) 0.7603(3) 0.0251(8) Uani 1 1 d . . . . .
H25B H 0.869245 0.898107 0.812701 0.030 Uiso 1 1 calc R U . . .
C26B C 0.7016(3) 0.8181(3) 0.7600(3) 0.0218(8) Uani 1 1 d . . . . .
C27B C 0.6044(3) 0.7342(3) 0.6833(3) 0.0244(8) Uani 1 1 d . . . . .
H27B H 0.535518 0.722727 0.683502 0.029 Uiso 1 1 calc R U . . .
C28B C 0.6085(3) 0.6663(3) 0.6057(3) 0.0227(8) Uani 1 1 d . . . . .
H28B H 0.541860 0.608782 0.552058 0.027 Uiso 1 1 calc R U . . .
C30B C 0.6191(3) 0.3786(3) 0.1947(3) 0.0203(7) Uani 1 1 d . . . . .
C31B C 0.6149(3) 0.2899(3) 0.2080(3) 0.0229(8) Uani 1 1 d . . . . .
H31B H 0.616267 0.285682 0.268002 0.027 Uiso 1 1 calc R U . . .
C32B C 0.6088(3) 0.2084(3) 0.1352(3) 0.0246(8) Uani 1 1 d . . . . .
H32B H 0.605428 0.148458 0.144530 0.029 Uiso 1 1 calc R U . . .
C33B C 0.6076(3) 0.2162(3) 0.0487(3) 0.0230(8) Uani 1 1 d . . . . .
C34B C 0.6170(3) 0.3049(3) 0.0347(3) 0.0264(8) Uani 1 1 d . . . . .
H34B H 0.619953 0.310285 -0.024053 0.032 Uiso 1 1 calc R U . . .
C35B C 0.6220(3) 0.3858(3) 0.1076(3) 0.0247(8) Uani 1 1 d . . . . .
H35B H 0.627441 0.446481 0.098259 0.030 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
Br1A C26A 1.903(4) . ?
Br2A C33A 1.902(4) . ?
N1A C2A 1.437(5) . ?
N1A C10A 1.388(5) . ?
N1A C11A 1.461(5) . ?
C2A O3A 1.221(5) . ?
C2A C4A 1.453(5) . ?
C4A C5A 1.377(5) . ?
C4A C9A 1.422(5) . ?
C5A N6A 1.389(5) . ?
C5A C23A 1.469(5) . ?
N6A C7A 1.421(5) . ?
N6A C17A 1.466(5) . ?
C7A O8A 1.220(5) . ?
C7A C9A 1.446(5) . ?
C9A C10A 1.375(5) . ?
C10A C30A 1.468(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.527(5) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.532(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.533(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.526(6) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.522(6) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.529(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.523(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.530(6) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.517(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.520(6) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.401(5) . ?
C23A C28A 1.393(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.386(6) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.379(6) . ?
C26A C27A 1.384(6) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.380(6) . ?
C28A H28A 0.9500 . ?
C30A C31A 1.391(5) . ?
C30A C35A 1.403(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.384(6) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.380(6) . ?
C33A C34A 1.385(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.383(5) . ?
C35A H35A 0.9500 . ?
Br1B C26B 1.901(4) . ?
Br2B C33B 1.906(4) . ?
N1B C2B 1.423(5) . ?
N1B C10B 1.396(5) . ?
N1B C11B 1.463(5) . ?
C2B O3B 1.224(5) . ?
C2B C4B 1.452(5) . ?
C4B C5B 1.369(5) . ?
C4B C9B 1.428(5) . ?
C5B N6B 1.395(5) . ?
C5B C23B 1.464(5) . ?
N6B C7B 1.419(5) . ?
N6B C17B 1.466(5) . ?
C7B O8B 1.223(5) . ?
C7B C9B 1.447(5) . ?
C9B C10B 1.377(5) . ?
C10B C30B 1.468(5) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.524(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.525(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.534(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.500(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.520(7) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.534(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.525(5) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.522(6) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.512(7) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.525(6) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.403(5) . ?
C23B C28B 1.398(5) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.382(6) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.383(6) . ?
C26B C27B 1.377(6) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.391(6) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.405(5) . ?
C30B C35B 1.400(5) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.386(6) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.381(6) . ?
C33B C34B 1.386(6) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.390(6) . ?
C35B H35B 0.9500 . ?

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
C2A N1A C11A 120.8(3) . . ?
C10A N1A C2A 111.1(3) . . ?
C10A N1A C11A 126.5(3) . . ?
N1A C2A C4A 103.5(3) . . ?
O3A C2A N1A 123.5(3) . . ?
O3A C2A C4A 133.0(4) . . ?
C5A C4A C2A 142.0(4) . . ?
C5A C4A C9A 108.6(3) . . ?
C9A C4A C2A 108.3(3) . . ?
C4A C5A N6A 107.7(3) . . ?
C4A C5A C23A 128.6(3) . . ?
N6A C5A C23A 123.8(3) . . ?
C5A N6A C7A 111.5(3) . . ?
C5A N6A C17A 128.2(3) . . ?
C7A N6A C17A 119.0(3) . . ?
N6A C7A C9A 103.6(3) . . ?
O8A C7A N6A 123.5(3) . . ?
O8A C7A C9A 132.9(4) . . ?
C4A C9A C7A 108.6(3) . . ?
C10A C9A C4A 109.2(3) . . ?
C10A C9A C7A 141.0(4) . . ?
N1A C10A C30A 125.2(3) . . ?
C9A C10A N1A 108.0(3) . . ?
C9A C10A C30A 126.8(3) . . ?
N1A C11A H11A 109.0 . . ?
N1A C11A H11B 109.0 . . ?
N1A C11A C12A 112.9(3) . . ?
H11A C11A H11B 107.8 . . ?
C12A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C11A C12A H12A 109.0 . . ?
C11A C12A H12B 109.0 . . ?
C11A C12A C13A 113.0(3) . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A H12A 109.0 . . ?
C13A C12A H12B 109.0 . . ?
C12A C13A H13A 108.8 . . ?
C12A C13A H13B 108.8 . . ?
C12A C13A C14A 113.8(3) . . ?
H13A C13A H13B 107.7 . . ?
C14A C13A H13A 108.8 . . ?
C14A C13A H13B 108.8 . . ?
C13A C14A H14A 108.4 . . ?
C13A C14A H14B 108.4 . . ?
H14A C14A H14B 107.5 . . ?
C15A C14A C13A 115.4(3) . . ?
C15A C14A H14A 108.4 . . ?
C15A C14A H14B 108.4 . . ?
C14A C15A H15A 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C16A C15A C14A 114.2(4) . . ?
C16A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N6A C17A H17A 109.2 . . ?
N6A C17A H17B 109.2 . . ?
N6A C17A C18A 112.1(3) . . ?
H17A C17A H17B 107.9 . . ?
C18A C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A C17A 111.5(3) . . ?
C19A C18A H18A 109.3 . . ?
C19A C18A H18B 109.3 . . ?
C18A C19A H19A 108.8 . . ?
C18A C19A H19B 108.8 . . ?
C18A C19A C20A 113.6(4) . . ?
H19A C19A H19B 107.7 . . ?
C20A C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
C19A C20A H20A 108.6 . . ?
C19A C20A H20B 108.6 . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A C19A 114.5(4) . . ?
C21A C20A H20A 108.6 . . ?
C21A C20A H20B 108.6 . . ?
C20A C21A H21A 109.3 . . ?
C20A C21A H21B 109.3 . . ?
C20A C21A C22A 111.6(4) . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A H21A 109.3 . . ?
C22A C21A H21B 109.3 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C5A 118.8(3) . . ?
C28A C23A C5A 122.0(3) . . ?
C28A C23A C24A 119.1(4) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A C23A 120.4(4) . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A H25A 120.5 . . ?
C26A C25A C24A 119.0(4) . . ?
C26A C25A H25A 120.5 . . ?
C25A C26A Br1A 119.9(3) . . ?
C25A C26A C27A 121.7(4) . . ?
C27A C26A Br1A 118.4(3) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A C26A 119.2(4) . . ?
C28A C27A H27A 120.4 . . ?
C23A C28A H28A 119.7 . . ?
C27A C28A C23A 120.5(4) . . ?
C27A C28A H28A 119.7 . . ?
C31A C30A C10A 118.0(3) . . ?
C31A C30A C35A 119.2(4) . . ?
C35A C30A C10A 122.7(3) . . ?
C30A C31A H31A 119.5 . . ?
C32A C31A C30A 120.9(4) . . ?
C32A C31A H31A 119.5 . . ?
C31A C32A H32A 120.6 . . ?
C33A C32A C31A 118.7(4) . . ?
C33A C32A H32A 120.6 . . ?
C32A C33A Br2A 119.4(3) . . ?
C32A C33A C34A 121.8(4) . . ?
C34A C33A Br2A 118.8(3) . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A C33A 119.2(4) . . ?
C35A C34A H34A 120.4 . . ?
C30A C35A H35A 120.0 . . ?
C34A C35A C30A 120.1(3) . . ?
C34A C35A H35A 120.0 . . ?
C2B N1B C11B 120.1(3) . . ?
C10B N1B C2B 111.5(3) . . ?
C10B N1B C11B 128.0(3) . . ?
N1B C2B C4B 104.0(3) . . ?
O3B C2B N1B 123.4(3) . . ?
O3B C2B C4B 132.6(4) . . ?
C5B C4B C2B 142.6(4) . . ?
C5B C4B C9B 109.0(3) . . ?
C9B C4B C2B 107.9(3) . . ?
C4B C5B N6B 107.5(3) . . ?
C4B C5B C23B 129.0(3) . . ?
N6B C5B C23B 123.5(3) . . ?
C5B N6B C7B 111.5(3) . . ?
C5B N6B C17B 126.3(3) . . ?
C7B N6B C17B 119.8(3) . . ?
N6B C7B C9B 103.8(3) . . ?
O8B C7B N6B 123.3(3) . . ?
O8B C7B C9B 132.9(4) . . ?
C4B C9B C7B 108.1(3) . . ?
C10B C9B C4B 109.3(3) . . ?
C10B C9B C7B 142.1(4) . . ?
N1B C10B C30B 124.9(3) . . ?
C9B C10B N1B 107.4(3) . . ?
C9B C10B C30B 127.6(3) . . ?
N1B C11B H11C 109.0 . . ?
N1B C11B H11D 109.0 . . ?
N1B C11B C12B 112.8(3) . . ?
H11C C11B H11D 107.8 . . ?
C12B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C11B C12B H12C 109.6 . . ?
C11B C12B H12D 109.6 . . ?
C11B C12B C13B 110.3(3) . . ?
H12C C12B H12D 108.1 . . ?
C13B C12B H12C 109.6 . . ?
C13B C12B H12D 109.6 . . ?
C12B C13B H13C 109.0 . . ?
C12B C13B H13D 109.0 . . ?
C12B C13B C14B 112.9(4) . . ?
H13C C13B H13D 107.8 . . ?
C14B C13B H13C 109.0 . . ?
C14B C13B H13D 109.0 . . ?
C13B C14B H14C 108.5 . . ?
C13B C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
C15B C14B C13B 115.0(4) . . ?
C15B C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C14B C15B H15C 109.2 . . ?
C14B C15B H15D 109.2 . . ?
C14B C15B C16B 112.0(4) . . ?
H15C C15B H15D 107.9 . . ?
C16B C15B H15C 109.2 . . ?
C16B C15B H15D 109.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N6B C17B H17C 109.3 . . ?
N6B C17B H17D 109.3 . . ?
N6B C17B C18B 111.5(3) . . ?
H17C C17B H17D 108.0 . . ?
C18B C17B H17C 109.3 . . ?
C18B C17B H17D 109.3 . . ?
C17B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C19B C18B C17B 111.1(3) . . ?
C19B C18B H18C 109.4 . . ?
C19B C18B H18D 109.4 . . ?
C18B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C20B C19B C18B 113.4(4) . . ?
C20B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
C19B C20B H20C 108.6 . . ?
C19B C20B H20D 108.6 . . ?
H20C C20B H20D 107.6 . . ?
C21B C20B C19B 114.5(4) . . ?
C21B C20B H20C 108.6 . . ?
C21B C20B H20D 108.6 . . ?
C20B C21B H21C 109.1 . . ?
C20B C21B H21D 109.1 . . ?
C20B C21B C22B 112.7(4) . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B H21C 109.1 . . ?
C22B C21B H21D 109.1 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C5B 122.6(3) . . ?
C28B C23B C5B 118.6(3) . . ?
C28B C23B C24B 118.8(4) . . ?
C23B C24B H24B 119.8 . . ?
C25B C24B C23B 120.5(4) . . ?
C25B C24B H24B 119.8 . . ?
C24B C25B H25B 120.3 . . ?
C24B C25B C26B 119.4(4) . . ?
C26B C25B H25B 120.3 . . ?
C25B C26B Br1B 119.2(3) . . ?
C27B C26B Br1B 119.2(3) . . ?
C27B C26B C25B 121.6(4) . . ?
C26B C27B H27B 120.4 . . ?
C26B C27B C28B 119.2(4) . . ?
C28B C27B H27B 120.4 . . ?
C23B C28B H28B 119.7 . . ?
C27B C28B C23B 120.5(4) . . ?
C27B C28B H28B 119.7 . . ?
C31B C30B C10B 116.8(3) . . ?
C35B C30B C10B 124.6(3) . . ?
C35B C30B C31B 118.6(4) . . ?
C30B C31B H31B 119.4 . . ?
C32B C31B C30B 121.1(4) . . ?
C32B C31B H31B 119.4 . . ?
C31B C32B H32B 120.7 . . ?
C33B C32B C31B 118.7(4) . . ?
C33B C32B H32B 120.7 . . ?
C32B C33B Br2B 118.7(3) . . ?
C32B C33B C34B 121.8(4) . . ?
C34B C33B Br2B 119.4(3) . . ?
C33B C34B H34B 120.4 . . ?
C33B C34B C35B 119.2(4) . . ?
C35B C34B H34B 120.4 . . ?
C30B C35B H35B 119.8 . . ?
C34B C35B C30B 120.4(4) . . ?
C34B C35B H35B 119.8 . . ?

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
Br1A C26A C27A C28A -175.9(3) . . . . ?
Br2A C33A C34A C35A -177.4(3) . . . . ?
N1A C2A C4A C5A -165.4(5) . . . . ?
N1A C2A C4A C9A 0.6(4) . . . . ?
N1A C10A C30A C31A 138.7(4) . . . . ?
N1A C10A C30A C35A -45.0(5) . . . . ?
N1A C11A C12A C13A -61.9(4) . . . . ?
C2A N1A C10A C9A 0.5(4) . . . . ?
C2A N1A C10A C30A 179.4(3) . . . . ?
C2A N1A C11A C12A 98.3(4) . . . . ?
C2A C4A C5A N6A 165.4(5) . . . . ?
C2A C4A C5A C23A -13.9(8) . . . . ?
C2A C4A C9A C7A -170.1(3) . . . . ?
C2A C4A C9A C10A -0.4(4) . . . . ?
O3A C2A C4A C5A 14.3(8) . . . . ?
O3A C2A C4A C9A -179.7(4) . . . . ?
C4A C5A N6A C7A 0.0(4) . . . . ?
C4A C5A N6A C17A 166.6(3) . . . . ?
C4A C5A C23A C24A -45.8(5) . . . . ?
C4A C5A C23A C28A 131.7(4) . . . . ?
C4A C9A C10A N1A 0.0(4) . . . . ?
C4A C9A C10A C30A -179.0(3) . . . . ?
C5A C4A C9A C7A 0.9(4) . . . . ?
C5A C4A C9A C10A 170.6(3) . . . . ?
C5A N6A C7A O8A 179.7(3) . . . . ?
C5A N6A C7A C9A 0.5(4) . . . . ?
C5A N6A C17A C18A -83.7(5) . . . . ?
C5A C23A C24A C25A -179.2(3) . . . . ?
C5A C23A C28A C27A -179.9(3) . . . . ?
N6A C5A C23A C24A 135.0(4) . . . . ?
N6A C5A C23A C28A -47.6(5) . . . . ?
N6A C7A C9A C4A -0.9(4) . . . . ?
N6A C7A C9A C10A -165.3(5) . . . . ?
N6A C17A C18A C19A -164.3(3) . . . . ?
C7A N6A C17A C18A 82.1(4) . . . . ?
C7A C9A C10A N1A 164.4(5) . . . . ?
C7A C9A C10A C30A -14.6(8) . . . . ?
O8A C7A C9A C4A -179.9(4) . . . . ?
O8A C7A C9A C10A 15.7(8) . . . . ?
C9A C4A C5A N6A -0.5(4) . . . . ?
C9A C4A C5A C23A -179.9(3) . . . . ?
C9A C10A C30A C31A -42.6(6) . . . . ?
C9A C10A C30A C35A 133.8(4) . . . . ?
C10A N1A C2A O3A 179.6(3) . . . . ?
C10A N1A C2A C4A -0.6(4) . . . . ?
C10A N1A C11A C12A -66.1(5) . . . . ?
C10A C30A C31A C32A 178.7(4) . . . . ?
C10A C30A C35A C34A -177.3(4) . . . . ?
C11A N1A C2A O3A 13.0(5) . . . . ?
C11A N1A C2A C4A -167.3(3) . . . . ?
C11A N1A C10A C9A 166.2(3) . . . . ?
C11A N1A C10A C30A -14.8(6) . . . . ?
C11A C12A C13A C14A -173.6(3) . . . . ?
C12A C13A C14A C15A 58.3(5) . . . . ?
C13A C14A C15A C16A 55.1(6) . . . . ?
C17A N6A C7A O8A 11.6(5) . . . . ?
C17A N6A C7A C9A -167.5(3) . . . . ?
C17A C18A C19A C20A -170.0(4) . . . . ?
C18A C19A C20A C21A -57.1(5) . . . . ?
C19A C20A C21A C22A 179.3(4) . . . . ?
C23A C5A N6A C7A 179.4(3) . . . . ?
C23A C5A N6A C17A -14.0(6) . . . . ?
C23A C24A C25A C26A -1.1(6) . . . . ?
C24A C23A C28A C27A -2.5(5) . . . . ?
C24A C25A C26A Br1A 176.7(3) . . . . ?
C24A C25A C26A C27A -1.9(6) . . . . ?
C25A C26A C27A C28A 2.8(6) . . . . ?
C26A C27A C28A C23A -0.5(6) . . . . ?
C28A C23A C24A C25A 3.3(5) . . . . ?
C30A C31A C32A C33A -1.4(6) . . . . ?
C31A C30A C35A C34A -1.0(6) . . . . ?
C31A C32A C33A Br2A 178.5(3) . . . . ?
C31A C32A C33A C34A -0.6(6) . . . . ?
C32A C33A C34A C35A 1.7(6) . . . . ?
C33A C34A C35A C30A -0.9(6) . . . . ?
C35A C30A C31A C32A 2.2(6) . . . . ?
Br1B C26B C27B C28B -178.7(3) . . . . ?
Br2B C33B C34B C35B 178.4(3) . . . . ?
N1B C2B C4B C5B 169.2(5) . . . . ?
N1B C2B C4B C9B -1.4(4) . . . . ?
N1B C10B C30B C31B -139.1(4) . . . . ?
N1B C10B C30B C35B 41.6(6) . . . . ?
N1B C11B C12B C13B -177.6(3) . . . . ?
C2B N1B C10B C9B -1.5(4) . . . . ?
C2B N1B C10B C30B 174.8(3) . . . . ?
C2B N1B C11B C12B -102.0(4) . . . . ?
C2B C4B C5B N6B -169.3(5) . . . . ?
C2B C4B C5B C23B 11.3(8) . . . . ?
C2B C4B C9B C7B 174.2(3) . . . . ?
C2B C4B C9B C10B 0.6(4) . . . . ?
O3B C2B C4B C5B -11.7(8) . . . . ?
O3B C2B C4B C9B 177.7(4) . . . . ?
C4B C5B N6B C7B -2.4(4) . . . . ?
C4B C5B N6B C17B -164.2(3) . . . . ?
C4B C5B C23B C24B -135.4(4) . . . . ?
C4B C5B C23B C28B 43.5(6) . . . . ?
C4B C9B C10B N1B 0.5(4) . . . . ?
C4B C9B C10B C30B -175.7(3) . . . . ?
C5B C4B C9B C7B 0.2(4) . . . . ?
C5B C4B C9B C10B -173.4(3) . . . . ?
C5B N6B C7B O8B -177.0(3) . . . . ?
C5B N6B C7B C9B 2.4(4) . . . . ?
C5B N6B C17B C18B 69.7(5) . . . . ?
C5B C23B C24B C25B -178.8(3) . . . . ?
C5B C23B C28B C27B 178.2(3) . . . . ?
N6B C5B C23B C24B 45.2(5) . . . . ?
N6B C5B C23B C28B -135.9(4) . . . . ?
N6B C7B C9B C4B -1.5(4) . . . . ?
N6B C7B C9B C10B 168.5(5) . . . . ?
N6B C17B C18B C19B 177.3(3) . . . . ?
C7B N6B C17B C18B -90.8(4) . . . . ?
C7B C9B C10B N1B -169.5(5) . . . . ?
C7B C9B C10B C30B 14.3(8) . . . . ?
O8B C7B C9B C4B 177.8(4) . . . . ?
O8B C7B C9B C10B -12.1(9) . . . . ?
C9B C4B C5B N6B 1.3(4) . . . . ?
C9B C4B C5B C23B -178.2(3) . . . . ?
C9B C10B C30B C31B 36.4(6) . . . . ?
C9B C10B C30B C35B -142.9(4) . . . . ?
C10B N1B C2B O3B -177.4(3) . . . . ?
C10B N1B C2B C4B 1.8(4) . . . . ?
C10B N1B C11B C12B 70.3(5) . . . . ?
C10B C30B C31B C32B 177.8(3) . . . . ?
C10B C30B C35B C34B -178.5(4) . . . . ?
C11B N1B C2B O3B -4.0(5) . . . . ?
C11B N1B C2B C4B 175.2(3) . . . . ?
C11B N1B C10B C9B -174.3(3) . . . . ?
C11B N1B C10B C30B 2.0(6) . . . . ?
C11B C12B C13B C14B 172.5(4) . . . . ?
C12B C13B C14B C15B 67.8(6) . . . . ?
C13B C14B C15B C16B -177.1(4) . . . . ?
C17B N6B C7B O8B -13.8(5) . . . . ?
C17B N6B C7B C9B 165.6(3) . . . . ?
C17B C18B C19B C20B 178.3(4) . . . . ?
C18B C19B C20B C21B 61.1(5) . . . . ?
C19B C20B C21B C22B 174.2(4) . . . . ?
C23B C5B N6B C7B 177.2(3) . . . . ?
C23B C5B N6B C17B 15.3(6) . . . . ?
C23B C24B C25B C26B 0.2(6) . . . . ?
C24B C23B C28B C27B -2.8(5) . . . . ?
C24B C25B C26B Br1B 178.1(3) . . . . ?
C24B C25B C26B C27B -2.3(6) . . . . ?
C25B C26B C27B C28B 1.8(6) . . . . ?
C26B C27B C28B C23B 0.9(6) . . . . ?
C28B C23B C24B C25B 2.3(6) . . . . ?
C30B C31B C32B C33B 0.4(6) . . . . ?
C31B C30B C35B C34B 2.2(6) . . . . ?
C31B C32B C33B Br2B -179.1(3) . . . . ?
C31B C32B C33B C34B 2.7(6) . . . . ?
C32B C33B C34B C35B -3.4(6) . . . . ?
C33B C34B C35B C30B 0.8(6) . . . . ?
C35B C30B C31B C32B -2.8(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.725
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
