# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_b20210012_al467ducu
_database_code_depnum_ccdc_archive 'CCDC 2125934'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices'
;Universidad el Pais Vasco
Spain
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;

_audit_creation_date             2021-12-01T13:01:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H32 Br4 N4 O2'
_chemical_formula_sum            'C46 H32 Br4 N4 O2'
_chemical_formula_weight         992.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0370(2)
_cell_length_b                   14.7579(2)
_cell_length_c                   23.6102(3)
_cell_angle_alpha                99.1840(10)
_cell_angle_beta                 102.460(2)
_cell_angle_gamma                99.4360(10)
_cell_volume                     4284.98(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    151.0(6)
_cell_measurement_reflns_used    39279
_cell_measurement_theta_min      3.075
_cell_measurement_theta_max      73.708

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.08
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -1 -6 0.117
8 0 2 0.1111
-3 2 14 0.1332
-7 0 -4 0.074
3 -2 -14 0.2072
0 -1 1 0.0152
-1 0 0 0.1095
0 9 -8 0.0524


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.915
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.851

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      151.0(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0054756
_diffrn_orient_matrix_ub_12      -0.1062942
_diffrn_orient_matrix_ub_13      -0.006101
_diffrn_orient_matrix_ub_21      -0.0022061
_diffrn_orient_matrix_ub_22      -0.0086757
_diffrn_orient_matrix_ub_23      -0.0661676
_diffrn_orient_matrix_ub_31      0.1235248
_diffrn_orient_matrix_ub_32      0.017397
_diffrn_orient_matrix_ub_33      0.0155184
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_number            85326
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         68.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             15665
_reflns_number_gt                11969
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -2.00   0.50    2.00    --  -36.74 110.00 132.00  140
  2  ω     48.00  91.00   0.50    2.00    --   36.74-110.00  37.00   86
  3  ω     50.00  91.00   0.50    8.00    --  111.20-110.00  37.00   82
  4  ω    116.00 141.00   0.50    8.00    --  111.20 110.00 132.00   50
  5  ω    -44.00 -17.00   0.50    2.00    --  -36.74 -38.00  30.00   54
  6  ω   -119.00 -46.00   0.50    2.00    --  -36.74 -38.00  30.00  146
  7  ω    -67.00  40.00   0.50    2.00    --  -36.74  57.00 -30.00  214
  8  ω    -75.00  37.00   0.50    2.00    --  -36.74  77.00  30.00  224
  9  ω   -114.00   1.00   0.50    2.00    --  -36.74 -38.00-180.00  230
 10  ω     64.00 124.00   0.50    2.00    --   36.74 178.00-180.00  120
 11  ω     -8.00  17.00   0.50    2.00    --   42.00 101.00 111.53   50
 12  ω      8.00 117.00   0.50    2.00    --   42.00  65.00  11.33  218
 13  ω      3.00  30.00   0.50    2.00    --   42.00  79.00  83.21   54
 14  ω      7.00 117.00   0.50    2.00    --   42.00  68.00-106.12  220
 15  ω     -6.00  21.00   0.50    2.00    --   42.00  99.00 -68.35   54
 16  ω     13.00  38.00   0.50    2.00    --   58.00  92.00  12.32   50
 17  ω     13.00  38.00   0.50    2.00    --   58.00  92.00 -86.54   50
 18  ω     13.00  38.00   0.50    2.00    --   58.00  92.00 147.27   50
 19  ω     13.00  38.00   0.50    2.00    --   58.00  92.00 107.05   50
 20  ω     13.00  38.00   0.50    2.00    --   58.00  92.00-150.70   50
 21  ω     14.00  39.00   0.50    2.00    --   58.00  89.00 -39.00   50
 22  ω     14.00  39.00   0.50    2.00    --   58.00  89.00  68.54   50
 23  ω     29.00  55.00   0.50    2.00    --   66.00  76.00  13.56   52
 24  ω     79.00 138.00   0.50    2.00    --   66.00  77.00-126.03  118
 25  ω     29.00  55.00   0.50    2.00    --   66.00  77.00-126.03   52
 26  ω     33.00  59.00   0.50    2.00    --   70.00  75.00 122.36   52
 27  ω     87.00 113.00   0.50    2.00    --   70.00  77.00  -8.60   52
 28  ω    121.00 147.00   0.50    2.00    --   70.00  77.00 -47.53   52
 29  ω     32.00  58.00   0.50    2.00    --   70.00  77.00  -8.60   52
 30  ω     32.00  57.00   0.50    2.00    --   70.00  77.00 -47.53   50
 31  ω     33.00  60.00   0.50    2.00    --   70.00  74.00  78.38   54
 32  ω    117.00 143.00   0.50    2.00    --   70.00  76.00-102.31   52
 33  ω     32.00  58.00   0.50    2.00    --   70.00  76.00-102.31   52
 34  ω     40.00  68.00   0.50    8.00    --   74.00  72.00  99.53   56
 35  ω     36.00  62.00   0.50    8.00    --   74.00  77.00 129.27   52
 36  ω    108.00 151.00   0.50    8.00    --   74.00  74.00  39.15   86
 37  ω     37.00  73.00   0.50    8.00    --   74.00  74.00  39.15   72
 38  ω     38.00  70.00   0.50    8.00    --   74.00  71.00-167.72   64
 39  ω    111.00 137.00   0.50    8.00    --   74.00  72.00  99.53   52
 40  ω     40.00  66.00   0.50    8.00    --   78.00  77.00 150.83   52
 41  ω     77.00 108.00   0.50    8.00    --   82.00  71.00 -47.60   62
 42  ω     46.00  71.00   0.50    8.00    --   82.00  71.00 -47.60   50
 43  ω     47.00  73.00   0.50    8.00    --   82.00  69.00-163.21   52
 44  ω     45.00  70.00   0.50    8.00    --   82.00  75.00-135.00   50
 45  ω    132.00 158.00   0.50    8.00    --   82.00  75.00  23.83   52
 46  ω     46.00  72.00   0.50    8.00    --   82.00  75.00  23.83   52
 47  ω     45.00  71.00   0.50    8.00    --   82.00  75.00-152.55   52
 48  ω     48.00  74.00   0.50    8.00    --   86.00  76.00-118.51   52
 49  ω     48.00  74.00   0.50    8.00    --   86.00  77.00 -98.67   52
 50  ω    131.00 157.00   0.50    8.00    --   86.00  77.00 -31.37   52
 51  ω     49.00  95.00   0.50    8.00    --   86.00  77.00 -31.37   92
 52  ω     49.00  74.00   0.50    8.00    --   86.00  74.00  50.02   50
 53  ω     50.00  76.00   0.50    8.00    --   86.00  76.00 143.85   52
 54  ω     50.00  77.00   0.50    8.00    --   86.00  75.00  -7.96   54
 55  ω     53.00  79.00   0.50    8.00    --   90.00  74.00 119.98   52
 56  ω     52.00  79.00   0.50    8.00    --   90.00  76.00  62.63   54
 57  ω     54.00  80.00   0.50    8.00    --   90.00  72.00   3.45   52
 58  ω     58.00  84.00   0.50    8.00    --   94.00  72.00 -91.16   52
 59  ω     58.00  98.00   0.50    8.00    --   94.00  73.00  86.76   80
 60  ω     63.00  93.00   0.50    8.00    --   98.00  70.00 115.00   60
 61  ω    130.00 156.00   0.50    8.00    --   98.00  75.00-161.46   52
 62  ω     61.00  99.00   0.50    8.00    --   98.00  75.00-161.46   76
 63  ω     61.00 174.00   0.50    8.00    --   98.00  74.00-178.95  226
 64  ω    100.00 166.00   0.50    8.00    --   98.00  71.00-125.57  132
 65  ω     62.00  97.00   0.50    8.00    --   98.00  71.00-125.57   70
 66  ω     60.00 177.00   0.50    8.00    --   98.00  77.00 -59.59  234
 67  ω    102.00 172.00   0.50    8.00    --   98.00  70.00 115.00  140
 68  ω     64.00 149.00   0.50    8.00    --   98.00  66.00  80.69  170
 69  ω     65.00 173.00   0.50    8.00    --  102.00  75.00 -36.87  216
 70  ω     65.00 132.00   0.50    8.00    --  102.00  75.00 -74.58  134
 71  ω     64.00 178.00   0.50    8.00    --  102.00  76.00  16.94  228
 72  ω    101.00 176.00   0.50    8.00    --  102.00  74.00 144.22  150
 73  ω     65.00  98.00   0.50    8.00    --  102.00  74.00 144.22   66
 74  ω     73.00 178.00   0.50    8.00    --  111.20  77.00 120.00  210
 75  ω     73.00 162.00   0.50    8.00    --  111.20  77.00  30.00  178
 76  ω     63.00 134.00   0.50    8.00    --  111.20 178.00   0.00  142
 77  ω     76.00 166.00   0.50    8.00    --  111.20  77.00 -30.00  180
 78  ω     75.00 172.00   0.50    8.00    --  111.20  77.00-120.00  194
 79  ω     32.00  90.00   0.50    8.00    --  111.20 -95.00  90.00  116
 80  ω     85.00 177.00   0.50    8.00    --  111.20  52.00 -68.92  184
 81  ω     31.00 103.00   0.50    8.00    --  111.20 -95.00 -30.00  144
 82  ω     29.00 108.00   0.50    8.00    --  111.20-112.00  90.00  158
 83  ω     35.00 108.00   0.50    8.00    --  111.20-112.00 -30.00  146
 84  ω     33.00 108.00   0.50    8.00    --  111.20-112.00-180.00  150
 85  ω     73.00 177.00   0.50    8.00    --  111.20  77.00 150.00  208
 86  ω    113.00 173.00   0.50    8.00    --  111.20  77.00   0.00  120
 87  ω     74.00 100.00   0.50    8.00    --  111.20  77.00   0.00   52
 88  ω     74.00 159.00   0.50    8.00    --  111.20  76.00-162.75  170
 89  ω     79.00 160.00   0.50    8.00    --  111.20  61.00  90.00  162
 90  ω     30.00  63.00   0.50    8.00    --  111.20 -95.00 150.00   66
 91  ω     33.00  90.00   0.50    8.00    --  111.20 -95.00-120.00  114
 92  ω     50.00 104.00   0.50    8.00    --  111.20 -95.00-180.00  108
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 shelx_SHELXL_version_number            2018/3

 The asymmetric unit has two crystallization water molecules. These molecules
 are highly disordered and it has been impossible to make a model that 
 results in a better according factor than if a squeeze is done eliminating
 the unassigned electron density, for this reason this model has been chosen.
 The data corresponding to the squeeze is attached below. 

data_b20210012_AL467DUCu_auto
_diffrn_reflns_number             86450
_diffrn_reflns_av_R_equivalents   0.0869
_diffrn_reflns_av_sigmaI/netI     0.0517
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          3.10
_diffrn_reflns_theta_max          74.92
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
  1  0.000  0.000  0.500  289.6  49.2  ?
  2  0.000  0.500  0.000  170.1  43.9  ?

_smtbx_masks_special_details      ?

Total solvent accessible volume / cell = 459.8 Ang³ [10.7%]
Total electron count / cell = 93.1

gridding: (72,75,120)
Void #Grid points Vol/A³ Vol/%  Centre of mass (frac)   Eigenvectors (frac)
 1  43799   289.6   6.8  (-0.000,-0.000, 0.500)  1  ( 0.102, 0.916, 0.388)
                                                 2  (-0.571,-0.266, 0.777)
                                                 3  ( 0.815,-0.300, 0.496)
 2  25728   170.1   4.0  ( 0.000, 0.500, 0.000)  1  ( 0.969, 0.228, 0.094)
                                                 2  (-0.239, 0.774, 0.586)
                                                 3  ( 0.061,-0.590, 0.805)

Void  Vol/Ang³  #Electrons
   1      289.6         49.2
   2      170.1         43.9,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+2.6563P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15665
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 '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_
_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 -0.21289(3) -0.81818(3) 0.36685(2) 0.06680(16) Uani 1 1 d . . . . .
Br2A Br 0.59769(8) -0.11364(6) 0.46915(4) 0.1310(4) Uani 1 1 d . . . . .
Br3A Br 0.77488(5) -0.85163(4) 0.59414(3) 0.07690(17) Uani 1 1 d . . . . .
Br4A Br 1.04860(3) 0.00434(3) 0.69479(2) 0.06247(15) Uani 1 1 d . . . . .
O1A O 0.2855(2) -0.5143(2) 0.48440(14) 0.0561(7) Uani 1 1 d . . . . .
O2A O 0.76962(19) -0.37631(17) 0.65554(12) 0.0458(6) Uani 1 1 d . . . . .
N1A N 0.1628(2) -0.5397(2) 0.54117(14) 0.0428(7) Uani 1 1 d . . . . .
N2A N 0.4374(2) -0.4120(2) 0.59838(14) 0.0402(7) Uani 1 1 d . . . . .
N3A N 0.6258(2) -0.48857(19) 0.66106(14) 0.0399(7) Uani 1 1 d . . . . .
N4A N 0.6246(2) -0.2466(2) 0.68566(15) 0.0435(7) Uani 1 1 d . . . . .
C1A C 0.2603(3) -0.5032(3) 0.53073(19) 0.0454(9) Uani 1 1 d . . . . .
C2A C 0.3270(3) -0.4476(2) 0.58949(17) 0.0400(8) Uani 1 1 d . . . . .
C3A C 0.4930(3) -0.3941(2) 0.66305(17) 0.0396(8) Uani 1 1 d . . . . .
C4A C 0.5197(3) -0.4899(2) 0.67447(17) 0.0407(8) Uani 1 1 d . . . . .
H4A H 0.46604 -0.541232 0.644788 0.049 Uiso 1 1 calc R . . . .
C5A C 0.6796(3) -0.3996(2) 0.66200(17) 0.0399(8) Uani 1 1 d . . . . .
C6A C 0.6045(3) -0.3350(2) 0.67253(17) 0.0405(8) Uani 1 1 d . . . . .
C7A C 0.4291(3) -0.3464(2) 0.70149(17) 0.0418(8) Uani 1 1 d . . . . .
H7AA H 0.426283 -0.283451 0.692585 0.05 Uiso 1 1 calc R . . . .
H7AB H 0.467701 -0.337727 0.743594 0.05 Uiso 1 1 calc R . . . .
C8A C 0.3138(3) -0.4005(3) 0.69296(18) 0.0450(8) Uani 1 1 d . . . . .
H8AA H 0.313525 -0.447653 0.718457 0.054 Uiso 1 1 calc R . . . .
H8AB H 0.268457 -0.356669 0.704385 0.054 Uiso 1 1 calc R . . . .
C9A C 0.2704(3) -0.4478(2) 0.63003(17) 0.0402(8) Uani 1 1 d . . . . .
C10A C 0.1588(3) -0.5069(2) 0.60260(17) 0.0417(8) Uani 1 1 d . . . . .
H10A H 0.10505 -0.46573 0.603011 0.05 Uiso 1 1 calc R . . . .
C11A C 0.0753(3) -0.6013(3) 0.49872(18) 0.0446(9) Uani 1 1 d . . . . .
C12A C 0.0881(3) -0.6494(3) 0.4458(2) 0.0542(10) Uani 1 1 d . . . . .
H12A H 0.155963 -0.638796 0.436591 0.065 Uiso 1 1 calc R . . . .
C13A C 0.0024(3) -0.7123(3) 0.4065(2) 0.0555(10) Uani 1 1 d . . . . .
H13A H 0.011338 -0.744853 0.370364 0.067 Uiso 1 1 calc R . . . .
C14A C -0.0964(3) -0.7280(3) 0.4198(2) 0.0509(10) Uani 1 1 d . . . . .
C15A C -0.1114(3) -0.6804(3) 0.4712(2) 0.0505(10) Uani 1 1 d . . . . .
H15A H -0.179699 -0.69105 0.479859 0.061 Uiso 1 1 calc R . . . .
C16A C -0.0255(3) -0.6166(3) 0.51057(19) 0.0461(9) Uani 1 1 d . . . . .
H16A H -0.035758 -0.582902 0.54602 0.055 Uiso 1 1 calc R . . . .
C17A C 0.4677(3) -0.3451(3) 0.56363(18) 0.0473(9) Uani 1 1 d . . . . .
C18A C 0.5472(3) -0.3577(3) 0.5345(2) 0.0582(11) Uani 1 1 d . . . . .
H18A H 0.576936 -0.412257 0.53468 0.07 Uiso 1 1 calc R . . . .
C19A C 0.5832(4) -0.2892(4) 0.5049(2) 0.0781(16) Uani 1 1 d . . . . .
H19A H 0.638152 -0.296787 0.484948 0.094 Uiso 1 1 calc R . . . .
C20A C 0.5393(5) -0.2111(4) 0.5044(2) 0.0782(16) Uani 1 1 d . . . . .
C21A C 0.4575(4) -0.1995(3) 0.5307(2) 0.0708(14) Uani 1 1 d . . . . .
H21A H 0.425582 -0.146293 0.528662 0.085 Uiso 1 1 calc R . . . .
C22A C 0.4225(3) -0.2673(3) 0.5605(2) 0.0539(10) Uani 1 1 d . . . . .
H22A H 0.365897 -0.260024 0.579253 0.065 Uiso 1 1 calc R . . . .
C23A C 0.5181(3) -0.5076(3) 0.73572(18) 0.0447(9) Uani 1 1 d . . . . .
C24A C 0.6006(3) -0.4630(3) 0.78521(19) 0.0535(10) Uani 1 1 d . . . . .
H24A H 0.661476 -0.422213 0.780827 0.064 Uiso 1 1 calc R . . . .
C25A C 0.5941(4) -0.4781(4) 0.8408(2) 0.0691(13) Uani 1 1 d . . . . .
H25A H 0.651016 -0.448416 0.874444 0.083 Uiso 1 1 calc R . . . .
C26A C 0.5044(4) -0.5364(4) 0.8473(2) 0.0726(14) Uani 1 1 d . . . . .
H26A H 0.499374 -0.545348 0.885621 0.087 Uiso 1 1 calc R . . . .
C27A C 0.4229(4) -0.5813(4) 0.7987(2) 0.0694(13) Uani 1 1 d . . . . .
H27A H 0.362072 -0.621985 0.80328 0.083 Uiso 1 1 calc R . . . .
C28A C 0.4298(3) -0.5669(3) 0.7432(2) 0.0567(11) Uani 1 1 d . . . . .
H28A H 0.373307 -0.598016 0.709595 0.068 Uiso 1 1 calc R . . . .
C29A C 0.6644(3) -0.5719(2) 0.64805(17) 0.0412(8) Uani 1 1 d . . . . .
C30A C 0.7575(4) -0.5726(3) 0.6295(3) 0.0678(13) Uani 1 1 d . . . . .
H30A H 0.799323 -0.515273 0.626482 0.081 Uiso 1 1 calc R . . . .
C31A C 0.7908(4) -0.6556(3) 0.6151(2) 0.0668(13) Uani 1 1 d . . . . .
H31A H 0.855206 -0.654959 0.602331 0.08 Uiso 1 1 calc R . . . .
C32A C 0.7318(3) -0.7381(3) 0.61907(19) 0.0512(10) Uani 1 1 d . . . . .
C33A C 0.6415(4) -0.7395(3) 0.6387(3) 0.0708(14) Uani 1 1 d . . . . .
H33A H 0.601369 -0.797182 0.642441 0.085 Uiso 1 1 calc R . . . .
C34A C 0.6077(3) -0.6565(3) 0.6535(2) 0.0599(12) Uani 1 1 d . . . . .
H34A H 0.544583 -0.657776 0.6675 0.072 Uiso 1 1 calc R . . . .
C35A C 0.7271(3) -0.1914(2) 0.68954(18) 0.0418(8) Uani 1 1 d . . . . .
C36A C 0.7339(3) -0.1376(3) 0.64713(19) 0.0517(10) Uani 1 1 d . . . . .
H36A H 0.6716 -0.13949 0.617062 0.062 Uiso 1 1 calc R . . . .
C37A C 0.8295(3) -0.0815(3) 0.6478(2) 0.0526(10) Uani 1 1 d . . . . .
H37A H 0.834747 -0.047547 0.617275 0.063 Uiso 1 1 calc R . . . .
C38A C 0.9177(3) -0.0755(2) 0.69382(19) 0.0464(9) Uani 1 1 d . . . . .
C39A C 0.9124(3) -0.1244(3) 0.73795(19) 0.0482(9) Uani 1 1 d . . . . .
H39A H 0.973755 -0.118386 0.769539 0.058 Uiso 1 1 calc R . . . .
C40A C 0.8160(3) -0.1830(2) 0.73614(19) 0.0468(9) Uani 1 1 d . . . . .
H40A H 0.811098 -0.217124 0.76667 0.056 Uiso 1 1 calc R . . . .
C41A C 0.1341(3) -0.5827(3) 0.63654(19) 0.0468(9) Uani 1 1 d . . . . .
C42A C 0.1631(3) -0.6684(3) 0.6254(2) 0.0596(11) Uani 1 1 d . . . . .
H42A H 0.194894 -0.683058 0.593383 0.071 Uiso 1 1 calc R . . . .
C43A C 0.1461(4) -0.7330(3) 0.6605(3) 0.0764(16) Uani 1 1 d . . . . .
H43A H 0.165794 -0.791922 0.652153 0.092 Uiso 1 1 calc R . . . .
C44A C 0.1015(5) -0.7133(4) 0.7070(3) 0.0829(17) Uani 1 1 d . . . . .
H44A H 0.091427 -0.757663 0.731377 0.099 Uiso 1 1 calc R . . . .
C45A C 0.0715(5) -0.6292(4) 0.7181(3) 0.0823(16) Uani 1 1 d . . . . .
H45A H 0.039331 -0.615599 0.750101 0.099 Uiso 1 1 calc R . . . .
C46A C 0.0873(4) -0.5636(3) 0.6835(2) 0.0624(12) Uani 1 1 d . . . . .
H46A H 0.066102 -0.505342 0.69185 0.075 Uiso 1 1 calc R . . . .
Br1B Br 1.21111(3) 0.23874(3) 1.10418(2) 0.06418(15) Uani 1 1 d . . . . .
Br2B Br 0.36411(16) -0.3734(4) 1.0228(2) 0.0851(9) Uani 0.709(15) 1 d . U P A 1
Br2C Br 0.3826(8) -0.4082(9) 1.0021(6) 0.097(3) Uani 0.291(15) 1 d . U P A 2
Br3B Br 0.1632(3) 0.39255(17) 0.9015(3) 0.1056(11) Uani 0.706(15) 1 d . U P B 1
Br3C Br 0.1433(4) 0.3834(3) 0.9288(6) 0.087(2) Uani 0.294(15) 1 d . U P B 2
Br4B Br -0.12341(4) -0.47173(3) 0.79104(3) 0.07498(18) Uani 1 1 d . . . . .
O1B O 0.69712(19) -0.02749(18) 0.99634(12) 0.0457(6) Uani 1 1 d . . . . .
O2B O 0.16077(19) -0.08588(18) 0.85053(12) 0.0477(6) Uani 1 1 d . . . . .
N1B N 0.7927(2) 0.0266(2) 0.93136(14) 0.0427(7) Uani 1 1 d . . . . .
N2B N 0.5093(2) -0.0757(2) 0.89089(14) 0.0403(7) Uani 1 1 d . . . . .
N3B N 0.3119(2) 0.0273(2) 0.85819(14) 0.0408(7) Uani 1 1 d . . . . .
N4B N 0.3007(2) -0.2147(2) 0.80913(15) 0.0451(7) Uani 1 1 d . . . . .
C1B C 0.7033(3) -0.0167(2) 0.94740(18) 0.0419(8) Uani 1 1 d . . . . .
C2B C 0.6167(3) -0.0459(2) 0.89130(17) 0.0404(8) Uani 1 1 d . . . . .
C3B C 0.4352(3) -0.0683(2) 0.83429(17) 0.0411(8) Uani 1 1 d . . . . .
C4B C 0.4172(3) 0.0350(2) 0.84287(17) 0.0424(8) Uani 1 1 d . . . . .
H4B H 0.473928 0.074168 0.877562 0.051 Uiso 1 1 calc R . . . .
C5B C 0.2524(3) -0.0621(2) 0.84647(17) 0.0416(8) Uani 1 1 d . . . . .
C6B C 0.3234(3) -0.1263(2) 0.82769(17) 0.0424(8) Uani 1 1 d . . . . .
C7B C 0.4789(3) -0.1021(2) 0.78108(18) 0.0439(8) Uani 1 1 d . . . . .
H7BA H 0.482363 -0.169012 0.779081 0.053 Uiso 1 1 calc R . . . .
H7BB H 0.428196 -0.097507 0.744347 0.053 Uiso 1 1 calc R . . . .
C8B C 0.5898(3) -0.0468(3) 0.78344(17) 0.0425(8) Uani 1 1 d . . . . .
H8BA H 0.62427 -0.08345 0.756877 0.051 Uiso 1 1 calc R . . . .
H8BB H 0.58368 0.012941 0.770317 0.051 Uiso 1 1 calc R . . . .
C9B C 0.6556(3) -0.0277(2) 0.84582(17) 0.0399(8) Uani 1 1 d . . . . .
C10B C 0.7741(3) 0.0170(2) 0.86691(17) 0.0413(8) Uani 1 1 d . . . . .
H10B H 0.816494 -0.027913 0.851874 0.05 Uiso 1 1 calc R . . . .
C11B C 0.8906(3) 0.0744(2) 0.97167(17) 0.0410(8) Uani 1 1 d . . . . .
C12B C 0.8919(3) 0.1154(3) 1.02947(19) 0.0482(9) Uani 1 1 d . . . . .
H12B H 0.82704 0.10971 1.042031 0.058 Uiso 1 1 calc R . . . .
C13B C 0.9876(3) 0.1643(3) 1.0686(2) 0.0508(9) Uani 1 1 d . . . . .
H13B H 0.988819 0.192621 1.107875 0.061 Uiso 1 1 calc R . . . .
C14B C 1.0808(3) 0.1713(3) 1.04969(19) 0.0471(9) Uani 1 1 d . . . . .
C15B C 1.0821(3) 0.1320(3) 0.99302(19) 0.0480(9) Uani 1 1 d . . . . .
H15B H 1.147215 0.138398 0.980777 0.058 Uiso 1 1 calc R . . . .
C16B C 0.9860(3) 0.0825(3) 0.95396(18) 0.0454(9) Uani 1 1 d . . . . .
H16B H 0.985758 0.054044 0.914868 0.054 Uiso 1 1 calc R . . . .
C17B C 0.4814(3) -0.1480(2) 0.92133(17) 0.0423(8) Uani 1 1 d . . . . .
C18B C 0.4138(8) -0.1290(8) 0.9615(5) 0.043(2) Uani 0.709(15) 1 d . U P A 1
H18B H 0.393266 -0.070022 0.967402 0.052 Uiso 0.709(15) 1 calc R . P A 1
C19B C 0.3806(6) -0.1947(7) 0.9900(4) 0.0473(19) Uani 0.709(15) 1 d . U P A 1
H19B H 0.335144 -0.182899 1.015616 0.057 Uiso 0.709(15) 1 calc R . P A 1
C19C C 0.419(3) -0.1480(19) 0.9538(15) 0.051(8) Uani 0.291(15) 1 d . U P A 2
H19C H 0.389343 -0.094081 0.961048 0.061 Uiso 0.291(15) 1 calc R . P A 2
C20B C 0.4120(6) -0.2795(7) 0.9825(4) 0.047(2) Uani 0.709(15) 1 d . U P A 1
C20C C 0.3881(14) -0.2285(17) 0.9829(8) 0.039(4) Uani 0.291(15) 1 d . U P A 2
H20C H 0.34303 -0.224454 1.009502 0.047 Uiso 0.291(15) 1 calc R . P A 2
C21B C 0.4782(8) -0.2992(6) 0.9478(4) 0.052(2) Uani 0.709(15) 1 d . U P A 1
H21B H 0.499973 -0.357718 0.943528 0.062 Uiso 0.709(15) 1 calc R . P A 1
C21C C 0.4256(16) -0.3042(13) 0.9700(9) 0.035(3) Uani 0.291(15) 1 d . U P A 2
C22B C 0.5138(8) -0.2296(8) 0.9179(5) 0.049(3) Uani 0.709(15) 1 d . U P A 1
H22B H 0.562813 -0.24118 0.894414 0.058 Uiso 0.709(15) 1 calc R . P A 1
C22C C 0.4898(14) -0.3090(13) 0.9304(9) 0.035(3) Uani 0.291(15) 1 d . U P A 2
H22C H 0.517441 -0.36412 0.922578 0.043 Uiso 0.291(15) 1 calc R . P A 2
C23B C 0.4144(3) 0.0826(2) 0.79110(18) 0.0436(8) Uani 1 1 d . . . . .
C23C C 0.5157(17) -0.2365(16) 0.9015(10) 0.032(4) Uani 0.291(15) 1 d . U P A 2
H23C H 0.552808 -0.243124 0.871028 0.038 Uiso 0.291(15) 1 calc R . P A 2
C24B C 0.3361(3) 0.0493(3) 0.73829(18) 0.0483(9) Uani 1 1 d . . . . .
H24B H 0.282392 -0.004634 0.734794 0.058 Uiso 1 1 calc R . . . .
C25B C 0.3349(3) 0.0933(3) 0.6907(2) 0.0583(11) Uani 1 1 d . . . . .
H25B H 0.280813 0.070004 0.654865 0.07 Uiso 1 1 calc R . . . .
C26B C 0.4134(4) 0.1716(3) 0.6961(3) 0.0697(13) Uani 1 1 d . . . . .
H26B H 0.412906 0.202513 0.663696 0.084 Uiso 1 1 calc R . . . .
C27B C 0.4926(4) 0.2052(3) 0.7480(3) 0.0709(14) Uani 1 1 d . . . . .
H27B H 0.546575 0.258843 0.751195 0.085 Uiso 1 1 calc R . . . .
C28B C 0.4930(3) 0.1610(3) 0.7950(2) 0.0556(11) Uani 1 1 d . . . . .
H28B H 0.547671 0.184311 0.830597 0.067 Uiso 1 1 calc R . . . .
C29B C 0.2725(3) 0.1097(2) 0.87305(17) 0.0431(8) Uani 1 1 d . . . . .
C30B C 0.1685(7) 0.1107(7) 0.8478(5) 0.039(2) Uani 0.706(15) 1 d . U P B 1
H30B H 0.120651 0.055371 0.824276 0.046 Uiso 0.706(15) 1 calc R . P B 1
C30C C 0.160(2) 0.1261(18) 0.8592(11) 0.044(7) Uani 0.294(15) 1 d . U P B 2
H30C H 0.107021 0.07324 0.836849 0.053 Uiso 0.294(15) 1 calc R . P B 2
C31B C 0.1334(9) 0.1973(9) 0.8576(5) 0.050(3) Uani 0.706(15) 1 d . U P B 1
H31B H 0.061083 0.200466 0.8414 0.061 Uiso 0.706(15) 1 calc R . P B 1
C31C C 0.128(2) 0.1954(18) 0.8720(11) 0.038(5) Uani 0.294(15) 1 d . U P B 2
H31C H 0.054893 0.196296 0.857176 0.046 Uiso 0.294(15) 1 calc R . P B 2
C32B C 0.2059(8) 0.2761(7) 0.8909(5) 0.056(2) Uani 0.706(15) 1 d . U P B 1
C32C C 0.1951(17) 0.2727(15) 0.9074(10) 0.044(5) Uani 0.294(15) 1 d . U P B 2
C33B C 0.3117(7) 0.2752(6) 0.9134(5) 0.060(2) Uani 0.706(15) 1 d . U P B 1
H33B H 0.360823 0.331036 0.935117 0.073 Uiso 0.706(15) 1 calc R . P B 1
C33C C 0.3027(15) 0.2678(13) 0.9335(9) 0.043(4) Uani 0.294(15) 1 d . U P B 2
H33C H 0.351603 0.321496 0.958412 0.051 Uiso 0.294(15) 1 calc R . P B 2
C34B C 0.3457(6) 0.1912(6) 0.9037(4) 0.0478(19) Uani 0.706(15) 1 d . U P B 1
H34B H 0.419031 0.189282 0.918088 0.057 Uiso 0.706(15) 1 calc R . P B 1
C34C C 0.3347(14) 0.1830(12) 0.9219(8) 0.036(4) Uani 0.294(15) 1 d . U P B 2
H34C H 0.39832 0.173236 0.94647 0.043 Uiso 0.294(15) 1 calc R . P B 2
C35B C 0.1989(3) -0.2701(2) 0.80523(18) 0.0441(9) Uani 1 1 d . . . . .
C36B C 0.1089(3) -0.2713(3) 0.7613(2) 0.0517(10) Uani 1 1 d . . . . .
H36B H 0.112681 -0.230225 0.734282 0.062 Uiso 1 1 calc R . . . .
C37B C 0.0132(3) -0.3323(3) 0.7566(2) 0.0524(10) Uani 1 1 d . . . . .
H37B H -0.048739 -0.333514 0.726476 0.063 Uiso 1 1 calc R . . . .
C38B C 0.0087(3) -0.3904(3) 0.7957(2) 0.0528(10) Uani 1 1 d . . . . .
C39B C 0.0975(4) -0.3925(3) 0.8386(2) 0.0695(14) Uani 1 1 d . . . . .
H39B H 0.093044 -0.434204 0.86514 0.083 Uiso 1 1 calc R . . . .
C40B C 0.1942(3) -0.3326(3) 0.8425(2) 0.0638(13) Uani 1 1 d . . . . .
H40B H 0.257054 -0.334941 0.870957 0.077 Uiso 1 1 calc R . . . .
C41B C 0.7995(3) 0.1071(2) 0.84534(17) 0.0428(8) Uani 1 1 d . . . . .
C42B C 0.7897(4) 0.1928(3) 0.8748(2) 0.0589(11) Uani 1 1 d . . . . .
H42B H 0.77237 0.198336 0.91208 0.071 Uiso 1 1 calc R . . . .
C43B C 0.8053(5) 0.2709(3) 0.8492(3) 0.0758(15) Uani 1 1 d . . . . .
H43B H 0.798393 0.32989 0.869298 0.091 Uiso 1 1 calc R . . . .
C44B C 0.8302(4) 0.2641(4) 0.7958(3) 0.0745(15) Uani 1 1 d . . . . .
H44B H 0.839981 0.318051 0.778825 0.089 Uiso 1 1 calc R . . . .
C45B C 0.8413(4) 0.1804(4) 0.7667(2) 0.0673(13) Uani 1 1 d . . . . .
H45B H 0.85967 0.175843 0.729727 0.081 Uiso 1 1 calc R . . . .
C46B C 0.8256(3) 0.1019(3) 0.7915(2) 0.0541(10) Uani 1 1 d . . . . .
H46B H 0.832931 0.043423 0.770974 0.065 Uiso 1 1 calc R . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C14A 1.905(4) . ?
Br2A C20A 1.908(5) . ?
Br3A C32A 1.899(4) . ?
Br4A C38A 1.902(4) . ?
O1A C1A 1.203(5) . ?
O2A C5A 1.216(4) . ?
N1A C1A 1.386(5) . ?
N1A C10A 1.469(5) . ?
N1A C11A 1.417(4) . ?
N2A C2A 1.406(4) . ?
N2A C3A 1.503(5) . ?
N2A C17A 1.441(5) . ?
N3A C4A 1.481(5) . ?
N3A C5A 1.379(4) . ?
N3A C29A 1.418(5) . ?
N4A C6A 1.262(5) . ?
N4A C35A 1.422(4) . ?
C1A C2A 1.495(5) . ?
C2A C9A 1.328(5) . ?
C3A C4A 1.561(5) . ?
C3A C6A 1.518(4) . ?
C3A C7A 1.525(5) . ?
C4A H4A 1 . ?
C4A C23A 1.514(5) . ?
C5A C6A 1.505(5) . ?
C7A H7AA 0.99 . ?
C7A H7AB 0.99 . ?
C7A C8A 1.537(5) . ?
C8A H8AA 0.99 . ?
C8A H8AB 0.99 . ?
C8A C9A 1.480(5) . ?
C9A C10A 1.515(4) . ?
C10A H10A 1 . ?
C10A C41A 1.509(5) . ?
C11A C12A 1.392(6) . ?
C11A C16A 1.393(5) . ?
C12A H12A 0.95 . ?
C12A C13A 1.382(6) . ?
C13A H13A 0.95 . ?
C13A C14A 1.382(6) . ?
C14A C15A 1.371(6) . ?
C15A H15A 0.95 . ?
C15A C16A 1.389(5) . ?
C16A H16A 0.95 . ?
C17A C18A 1.383(6) . ?
C17A C22A 1.379(6) . ?
C18A H18A 0.95 . ?
C18A C19A 1.393(7) . ?
C19A H19A 0.95 . ?
C19A C20A 1.369(9) . ?
C20A C21A 1.364(8) . ?
C21A H21A 0.95 . ?
C21A C22A 1.385(6) . ?
C22A H22A 0.95 . ?
C23A C24A 1.391(6) . ?
C23A C28A 1.389(5) . ?
C24A H24A 0.95 . ?
C24A C25A 1.383(6) . ?
C25A H25A 0.95 . ?
C25A C26A 1.386(7) . ?
C26A H26A 0.95 . ?
C26A C27A 1.373(8) . ?
C27A H27A 0.95 . ?
C27A C28A 1.380(7) . ?
C28A H28A 0.95 . ?
C29A C30A 1.377(6) . ?
C29A C34A 1.382(5) . ?
C30A H30A 0.95 . ?
C30A C31A 1.382(6) . ?
C31A H31A 0.95 . ?
C31A C32A 1.358(6) . ?
C32A C33A 1.355(7) . ?
C33A H33A 0.95 . ?
C33A C34A 1.386(6) . ?
C34A H34A 0.95 . ?
C35A C36A 1.382(6) . ?
C35A C40A 1.389(5) . ?
C36A H36A 0.95 . ?
C36A C37A 1.373(5) . ?
C37A H37A 0.95 . ?
C37A C38A 1.381(6) . ?
C38A C39A 1.366(6) . ?
C39A H39A 0.95 . ?
C39A C40A 1.392(5) . ?
C40A H40A 0.95 . ?
C41A C42A 1.381(6) . ?
C41A C46A 1.389(7) . ?
C42A H42A 0.95 . ?
C42A C43A 1.381(7) . ?
C43A H43A 0.95 . ?
C43A C44A 1.361(9) . ?
C44A H44A 0.95 . ?
C44A C45A 1.365(8) . ?
C45A H45A 0.95 . ?
C45A C46A 1.380(7) . ?
C46A H46A 0.95 . ?
Br1B C14B 1.904(4) . ?
Br2B C20B 1.898(8) . ?
Br2C C21C 1.876(19) . ?
Br3B C32B 1.887(11) . ?
Br3C C32C 1.90(2) . ?
Br4B C38B 1.902(4) . ?
O1B C1B 1.209(5) . ?
O2B C5B 1.217(4) . ?
N1B C1B 1.390(5) . ?
N1B C10B 1.468(5) . ?
N1B C11B 1.414(4) . ?
N2B C2B 1.394(4) . ?
N2B C3B 1.502(4) . ?
N2B C17B 1.421(5) . ?
N3B C4B 1.485(5) . ?
N3B C5B 1.369(4) . ?
N3B C29B 1.419(5) . ?
N4B C6B 1.272(5) . ?
N4B C35B 1.417(4) . ?
C1B C2B 1.493(5) . ?
C2B C9B 1.328(5) . ?
C3B C4B 1.568(5) . ?
C3B C6B 1.527(4) . ?
C3B C7B 1.535(6) . ?
C4B H4B 1 . ?
C4B C23B 1.501(5) . ?
C5B C6B 1.510(5) . ?
C7B H7BA 0.99 . ?
C7B H7BB 0.99 . ?
C7B C8B 1.524(5) . ?
C8B H8BA 0.99 . ?
C8B H8BB 0.99 . ?
C8B C9B 1.492(5) . ?
C9B C10B 1.517(4) . ?
C10B H10B 1 . ?
C10B C41B 1.510(5) . ?
C11B C12B 1.397(6) . ?
C11B C16B 1.388(5) . ?
C12B H12B 0.95 . ?
C12B C13B 1.388(5) . ?
C13B H13B 0.95 . ?
C13B C14B 1.375(6) . ?
C14B C15B 1.376(6) . ?
C15B H15B 0.95 . ?
C15B C16B 1.392(5) . ?
C16B H16B 0.95 . ?
C17B C18B 1.454(13) . ?
C17B C19C 1.23(4) . ?
C17B C22B 1.337(12) . ?
C17B C23C 1.49(2) . ?
C18B H18B 0.95 . ?
C18B C19B 1.332(14) . ?
C19B H19B 0.95 . ?
C19B C20B 1.376(11) . ?
C19C H19C 0.95 . ?
C19C C20C 1.51(4) . ?
C20B C21B 1.347(11) . ?
C20C H20C 0.95 . ?
C20C C21C 1.31(3) . ?
C21B H21B 0.95 . ?
C21B C22B 1.408(14) . ?
C21C C22C 1.39(3) . ?
C22B H22B 0.95 . ?
C22C H22C 0.95 . ?
C22C C23C 1.39(3) . ?
C23B C24B 1.389(5) . ?
C23B C28B 1.390(5) . ?
C23C H23C 0.95 . ?
C24B H24B 0.95 . ?
C24B C25B 1.382(6) . ?
C25B H25B 0.95 . ?
C25B C26B 1.381(6) . ?
C26B H26B 0.95 . ?
C26B C27B 1.381(7) . ?
C27B H27B 0.95 . ?
C27B C28B 1.374(7) . ?
C28B H28B 0.95 . ?
C29B C30B 1.361(10) . ?
C29B C30C 1.49(3) . ?
C29B C34B 1.389(8) . ?
C29B C34C 1.438(18) . ?
C30B H30B 0.95 . ?
C30B C31B 1.428(17) . ?
C30C H30C 0.95 . ?
C30C C31C 1.19(4) . ?
C31B H31B 0.95 . ?
C31B C32B 1.375(15) . ?
C31C H31C 0.95 . ?
C31C C32C 1.35(3) . ?
C32B C33B 1.370(13) . ?
C32C C33C 1.42(3) . ?
C33B H33B 0.95 . ?
C33B C34B 1.385(12) . ?
C33C H33C 0.95 . ?
C33C C34C 1.39(3) . ?
C34B H34B 0.95 . ?
C34C H34C 0.95 . ?
C35B C36B 1.385(5) . ?
C35B C40B 1.376(6) . ?
C36B H36B 0.95 . ?
C36B C37B 1.386(5) . ?
C37B H37B 0.95 . ?
C37B C38B 1.359(6) . ?
C38B C39B 1.372(6) . ?
C39B H39B 0.95 . ?
C39B C40B 1.392(6) . ?
C40B H40B 0.95 . ?
C41B C42B 1.383(6) . ?
C41B C46B 1.380(6) . ?
C42B H42B 0.95 . ?
C42B C43B 1.389(7) . ?
C43B H43B 0.95 . ?
C43B C44B 1.361(8) . ?
C44B H44B 0.95 . ?
C44B C45B 1.360(8) . ?
C45B H45B 0.95 . ?
C45B C46B 1.383(6) . ?
C46B H46B 0.95 . ?

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
C1A N1A C10A 112.1(3) . . ?
C1A N1A C11A 125.4(3) . . ?
C11A N1A C10A 122.5(3) . . ?
C2A N2A C3A 110.4(3) . . ?
C2A N2A C17A 117.0(3) . . ?
C17A N2A C3A 118.9(3) . . ?
C5A N3A C4A 113.0(3) . . ?
C5A N3A C29A 125.1(3) . . ?
C29A N3A C4A 121.9(3) . . ?
C6A N4A C35A 122.6(3) . . ?
O1A C1A N1A 127.3(3) . . ?
O1A C1A C2A 127.7(3) . . ?
N1A C1A C2A 105.0(3) . . ?
N2A C2A C1A 121.3(3) . . ?
C9A C2A N2A 127.7(3) . . ?
C9A C2A C1A 110.7(3) . . ?
N2A C3A C4A 105.3(3) . . ?
N2A C3A C6A 108.5(3) . . ?
N2A C3A C7A 111.6(3) . . ?
C6A C3A C4A 101.4(3) . . ?
C6A C3A C7A 111.2(3) . . ?
C7A C3A C4A 118.0(3) . . ?
N3A C4A C3A 104.0(3) . . ?
N3A C4A H4A 108.2 . . ?
N3A C4A C23A 113.2(3) . . ?
C3A C4A H4A 108.2 . . ?
C23A C4A C3A 114.8(3) . . ?
C23A C4A H4A 108.2 . . ?
O2A C5A N3A 127.8(3) . . ?
O2A C5A C6A 125.9(3) . . ?
N3A C5A C6A 106.3(3) . . ?
N4A C6A C3A 122.9(3) . . ?
N4A C6A C5A 128.6(3) . . ?
C5A C6A C3A 108.5(3) . . ?
C3A C7A H7AA 108.7 . . ?
C3A C7A H7AB 108.7 . . ?
C3A C7A C8A 114.4(3) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
C7A C8A H8AA 109.9 . . ?
C7A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
C9A C8A C7A 109.0(3) . . ?
C9A C8A H8AA 109.9 . . ?
C9A C8A H8AB 109.9 . . ?
C2A C9A C8A 124.1(3) . . ?
C2A C9A C10A 109.7(3) . . ?
C8A C9A C10A 126.1(3) . . ?
N1A C10A C9A 102.4(3) . . ?
N1A C10A H10A 109.2 . . ?
N1A C10A C41A 115.7(3) . . ?
C9A C10A H10A 109.2 . . ?
C41A C10A C9A 110.9(3) . . ?
C41A C10A H10A 109.2 . . ?
C12A C11A N1A 121.6(3) . . ?
C12A C11A C16A 118.8(3) . . ?
C16A C11A N1A 119.6(4) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.2(4) . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A H13A 120 . . ?
C12A C13A C14A 120.0(4) . . ?
C14A C13A H13A 120 . . ?
C13A C14A Br1A 119.8(3) . . ?
C15A C14A Br1A 119.4(3) . . ?
C15A C14A C13A 120.8(4) . . ?
C14A C15A H15A 120.4 . . ?
C14A C15A C16A 119.3(4) . . ?
C16A C15A H15A 120.4 . . ?
C11A C16A H16A 119.6 . . ?
C15A C16A C11A 120.8(4) . . ?
C15A C16A H16A 119.6 . . ?
C18A C17A N2A 118.9(4) . . ?
C22A C17A N2A 121.8(4) . . ?
C22A C17A C18A 119.3(4) . . ?
C17A C18A H18A 120.4 . . ?
C17A C18A C19A 119.2(5) . . ?
C19A C18A H18A 120.4 . . ?
C18A C19A H19A 120 . . ?
C20A C19A C18A 120.0(5) . . ?
C20A C19A H19A 120 . . ?
C19A C20A Br2A 119.3(5) . . ?
C21A C20A Br2A 119.1(5) . . ?
C21A C20A C19A 121.6(5) . . ?
C20A C21A H21A 120.9 . . ?
C20A C21A C22A 118.2(5) . . ?
C22A C21A H21A 120.9 . . ?
C17A C22A C21A 121.6(5) . . ?
C17A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C24A C23A C4A 121.8(3) . . ?
C28A C23A C4A 119.2(3) . . ?
C28A C23A C24A 119.0(4) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.1(4) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120 . . ?
C24A C25A C26A 119.9(5) . . ?
C26A C25A H25A 120 . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A C25A 120.5(5) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 120.2 . . ?
C26A C27A C28A 119.6(4) . . ?
C28A C27A H27A 120.2 . . ?
C23A C28A H28A 119.5 . . ?
C27A C28A C23A 120.9(4) . . ?
C27A C28A H28A 119.5 . . ?
C30A C29A N3A 122.3(3) . . ?
C30A C29A C34A 117.7(4) . . ?
C34A C29A N3A 120.0(3) . . ?
C29A C30A H30A 119.6 . . ?
C29A C30A C31A 120.9(4) . . ?
C31A C30A H30A 119.6 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(4) . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A Br3A 119.1(3) . . ?
C33A C32A Br3A 120.5(3) . . ?
C33A C32A C31A 120.4(4) . . ?
C32A C33A H33A 120.1 . . ?
C32A C33A C34A 119.7(4) . . ?
C34A C33A H33A 120.1 . . ?
C29A C34A C33A 121.1(4) . . ?
C29A C34A H34A 119.5 . . ?
C33A C34A H34A 119.5 . . ?
C36A C35A N4A 117.0(3) . . ?
C36A C35A C40A 119.4(3) . . ?
C40A C35A N4A 123.3(3) . . ?
C35A C36A H36A 119.5 . . ?
C37A C36A C35A 120.9(4) . . ?
C37A C36A H36A 119.5 . . ?
C36A C37A H37A 120.7 . . ?
C36A C37A C38A 118.7(4) . . ?
C38A C37A H37A 120.7 . . ?
C37A C38A Br4A 118.1(3) . . ?
C39A C38A Br4A 120.2(3) . . ?
C39A C38A C37A 121.7(3) . . ?
C38A C39A H39A 120.4 . . ?
C38A C39A C40A 119.3(4) . . ?
C40A C39A H39A 120.4 . . ?
C35A C40A C39A 119.7(4) . . ?
C35A C40A H40A 120.1 . . ?
C39A C40A H40A 120.1 . . ?
C42A C41A C10A 122.4(4) . . ?
C42A C41A C46A 118.4(4) . . ?
C46A C41A C10A 119.1(4) . . ?
C41A C42A H42A 119.8 . . ?
C41A C42A C43A 120.4(5) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 119.5 . . ?
C44A C43A C42A 120.9(5) . . ?
C44A C43A H43A 119.5 . . ?
C43A C44A H44A 120.4 . . ?
C43A C44A C45A 119.3(5) . . ?
C45A C44A H44A 120.4 . . ?
C44A C45A H45A 119.6 . . ?
C44A C45A C46A 120.9(6) . . ?
C46A C45A H45A 119.6 . . ?
C41A C46A H46A 119.9 . . ?
C45A C46A C41A 120.2(5) . . ?
C45A C46A H46A 119.9 . . ?
C1B N1B C10B 112.0(3) . . ?
C1B N1B C11B 124.7(3) . . ?
C11B N1B C10B 123.3(3) . . ?
C2B N2B C3B 111.7(3) . . ?
C2B N2B C17B 119.2(3) . . ?
C17B N2B C3B 120.5(3) . . ?
C5B N3B C4B 114.8(3) . . ?
C5B N3B C29B 124.7(3) . . ?
C29B N3B C4B 119.5(3) . . ?
C6B N4B C35B 122.6(3) . . ?
O1B C1B N1B 127.4(3) . . ?
O1B C1B C2B 127.6(3) . . ?
N1B C1B C2B 105.1(3) . . ?
N2B C2B C1B 122.1(3) . . ?
C9B C2B N2B 127.1(3) . . ?
C9B C2B C1B 110.2(3) . . ?
N2B C3B C4B 106.4(3) . . ?
N2B C3B C6B 109.9(3) . . ?
N2B C3B C7B 110.3(3) . . ?
C6B C3B C4B 103.1(3) . . ?
C6B C3B C7B 110.1(3) . . ?
C7B C3B C4B 116.6(3) . . ?
N3B C4B C3B 103.8(3) . . ?
N3B C4B H4B 108.7 . . ?
N3B C4B C23B 109.3(3) . . ?
C3B C4B H4B 108.7 . . ?
C23B C4B C3B 117.4(3) . . ?
C23B C4B H4B 108.7 . . ?
O2B C5B N3B 127.2(4) . . ?
O2B C5B C6B 126.5(3) . . ?
N3B C5B C6B 106.3(3) . . ?
N4B C6B C3B 121.8(3) . . ?
N4B C6B C5B 129.0(3) . . ?
C5B C6B C3B 109.2(3) . . ?
C3B C7B H7BA 108.8 . . ?
C3B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C8B C7B C3B 113.8(3) . . ?
C8B C7B H7BA 108.8 . . ?
C8B C7B H7BB 108.8 . . ?
C7B C8B H8BA 110.1 . . ?
C7B C8B H8BB 110.1 . . ?
H8BA C8B H8BB 108.4 . . ?
C9B C8B C7B 108.1(3) . . ?
C9B C8B H8BA 110.1 . . ?
C9B C8B H8BB 110.1 . . ?
C2B C9B C8B 124.0(3) . . ?
C2B C9B C10B 110.3(3) . . ?
C8B C9B C10B 125.7(3) . . ?
N1B C10B C9B 101.9(3) . . ?
N1B C10B H10B 109.1 . . ?
N1B C10B C41B 115.7(3) . . ?
C9B C10B H10B 109.1 . . ?
C41B C10B C9B 111.7(3) . . ?
C41B C10B H10B 109.1 . . ?
C12B C11B N1B 120.2(3) . . ?
C16B C11B N1B 120.4(4) . . ?
C16B C11B C12B 119.4(3) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B C11B 120.2(4) . . ?
C13B C12B H12B 119.9 . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B C12B 119.1(4) . . ?
C14B C13B H13B 120.5 . . ?
C13B C14B Br1B 118.3(3) . . ?
C13B C14B C15B 122.1(3) . . ?
C15B C14B Br1B 119.6(3) . . ?
C14B C15B H15B 120.6 . . ?
C14B C15B C16B 118.7(4) . . ?
C16B C15B H15B 120.6 . . ?
C11B C16B C15B 120.5(4) . . ?
C11B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
N2B C17B C18B 116.0(5) . . ?
N2B C17B C23C 114.0(9) . . ?
C19C C17B N2B 125.7(14) . . ?
C19C C17B C23C 119.2(16) . . ?
C22B C17B N2B 126.5(6) . . ?
C22B C17B C18B 117.5(7) . . ?
C17B C18B H18B 120.1 . . ?
C19B C18B C17B 119.7(10) . . ?
C19B C18B H18B 120.1 . . ?
C18B C19B H19B 119.8 . . ?
C18B C19B C20B 120.3(9) . . ?
C20B C19B H19B 119.8 . . ?
C17B C19C H19C 118.1 . . ?
C17B C19C C20C 124(2) . . ?
C20C C19C H19C 118.1 . . ?
C19B C20B Br2B 120.3(7) . . ?
C21B C20B Br2B 117.4(8) . . ?
C21B C20B C19B 122.3(8) . . ?
C19C C20C H20C 121.3 . . ?
C21C C20C C19C 117(2) . . ?
C21C C20C H20C 121.3 . . ?
C20B C21B H21B 121.3 . . ?
C20B C21B C22B 117.5(8) . . ?
C22B C21B H21B 121.3 . . ?
C20C C21C Br2C 118.6(18) . . ?
C20C C21C C22C 120.3(18) . . ?
C22C C21C Br2C 121.0(15) . . ?
C17B C22B C21B 122.5(9) . . ?
C17B C22B H22B 118.7 . . ?
C21B C22B H22B 118.7 . . ?
C21C C22C H22C 118.6 . . ?
C21C C22C C23C 122.9(19) . . ?
C23C C22C H22C 118.6 . . ?
C24B C23B C4B 121.7(3) . . ?
C24B C23B C28B 118.4(4) . . ?
C28B C23B C4B 119.9(4) . . ?
C17B C23C H23C 122.2 . . ?
C22C C23C C17B 115.6(17) . . ?
C22C C23C H23C 122.2 . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B C23B 121.2(4) . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B C24B 119.1(4) . . ?
C26B C25B H25B 120.4 . . ?
C25B C26B H26B 119.7 . . ?
C27B C26B C25B 120.6(4) . . ?
C27B C26B H26B 119.7 . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B C26B 119.8(4) . . ?
C28B C27B H27B 120.1 . . ?
C23B C28B H28B 119.6 . . ?
C27B C28B C23B 120.9(4) . . ?
C27B C28B H28B 119.6 . . ?
N3B C29B C30C 130.1(10) . . ?
N3B C29B C34C 119.8(8) . . ?
C30B C29B N3B 118.7(5) . . ?
C30B C29B C34B 121.8(6) . . ?
C34B C29B N3B 118.4(5) . . ?
C34C C29B C30C 107.4(13) . . ?
C29B C30B H30B 121 . . ?
C29B C30B C31B 118.1(8) . . ?
C31B C30B H30B 121 . . ?
C29B C30C H30C 115.3 . . ?
C31C C30C C29B 129(2) . . ?
C31C C30C H30C 115.3 . . ?
C30B C31B H31B 120.5 . . ?
C32B C31B C30B 119.0(10) . . ?
C32B C31B H31B 120.5 . . ?
C30C C31C H31C 119.6 . . ?
C30C C31C C32C 121(3) . . ?
C32C C31C H31C 119.6 . . ?
C31B C32B Br3B 119.8(9) . . ?
C33B C32B Br3B 117.8(7) . . ?
C33B C32B C31B 122.2(10) . . ?
C31C C32C Br3C 120.7(19) . . ?
C31C C32C C33C 119(2) . . ?
C33C C32C Br3C 120.0(15) . . ?
C32B C33B H33B 120.7 . . ?
C32B C33B C34B 118.6(8) . . ?
C34B C33B H33B 120.7 . . ?
C32C C33C H33C 120.7 . . ?
C34C C33C C32C 118.6(17) . . ?
C34C C33C H33C 120.7 . . ?
C29B C34B H34B 120 . . ?
C33B C34B C29B 120.0(7) . . ?
C33B C34B H34B 120 . . ?
C29B C34C H34C 119.7 . . ?
C33C C34C C29B 120.6(15) . . ?
C33C C34C H34C 119.7 . . ?
C36B C35B N4B 122.4(4) . . ?
C40B C35B N4B 117.5(3) . . ?
C40B C35B C36B 119.7(3) . . ?
C35B C36B H36B 120 . . ?
C35B C36B C37B 120.0(4) . . ?
C37B C36B H36B 120 . . ?
C36B C37B H37B 120.3 . . ?
C38B C37B C36B 119.4(4) . . ?
C38B C37B H37B 120.3 . . ?
C37B C38B Br4B 119.6(3) . . ?
C37B C38B C39B 121.7(4) . . ?
C39B C38B Br4B 118.6(3) . . ?
C38B C39B H39B 120.5 . . ?
C38B C39B C40B 118.9(4) . . ?
C40B C39B H39B 120.5 . . ?
C35B C40B C39B 120.1(4) . . ?
C35B C40B H40B 120 . . ?
C39B C40B H40B 120 . . ?
C42B C41B C10B 123.0(4) . . ?
C46B C41B C10B 118.1(4) . . ?
C46B C41B C42B 118.7(4) . . ?
C41B C42B H42B 120.3 . . ?
C41B C42B C43B 119.4(5) . . ?
C43B C42B H42B 120.3 . . ?
C42B C43B H43B 119.5 . . ?
C44B C43B C42B 120.9(5) . . ?
C44B C43B H43B 119.5 . . ?
C43B C44B H44B 119.9 . . ?
C45B C44B C43B 120.3(4) . . ?
C45B C44B H44B 119.9 . . ?
C44B C45B H45B 120.3 . . ?
C44B C45B C46B 119.5(5) . . ?
C46B C45B H45B 120.3 . . ?
C41B C46B C45B 121.2(5) . . ?
C41B C46B H46B 119.4 . . ?
C45B C46B H46B 119.4 . . ?

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
Br1A C14A C15A C16A 178.2(3) . . . . ?
Br2A C20A C21A C22A -174.5(3) . . . . ?
Br3A C32A C33A C34A -176.2(4) . . . . ?
Br4A C38A C39A C40A -179.5(3) . . . . ?
O1A C1A C2A N2A -9.9(6) . . . . ?
O1A C1A C2A C9A 177.0(4) . . . . ?
O2A C5A C6A N4A -12.1(7) . . . . ?
O2A C5A C6A C3A 166.3(4) . . . . ?
N1A C1A C2A N2A 169.9(3) . . . . ?
N1A C1A C2A C9A -3.2(4) . . . . ?
N1A C10A C41A C42A 30.3(5) . . . . ?
N1A C10A C41A C46A -154.5(4) . . . . ?
N1A C11A C12A C13A 177.0(4) . . . . ?
N1A C11A C16A C15A -176.5(4) . . . . ?
N2A C2A C9A C8A 6.3(6) . . . . ?
N2A C2A C9A C10A -170.8(3) . . . . ?
N2A C3A C4A N3A 87.9(3) . . . . ?
N2A C3A C4A C23A -147.8(3) . . . . ?
N2A C3A C6A N4A 91.9(4) . . . . ?
N2A C3A C6A C5A -86.6(3) . . . . ?
N2A C3A C7A C8A 56.8(4) . . . . ?
N2A C17A C18A C19A -174.8(4) . . . . ?
N2A C17A C22A C21A 175.1(4) . . . . ?
N3A C4A C23A C24A 43.9(5) . . . . ?
N3A C4A C23A C28A -138.9(4) . . . . ?
N3A C5A C6A N4A 168.1(4) . . . . ?
N3A C5A C6A C3A -13.5(4) . . . . ?
N3A C29A C30A C31A -177.6(5) . . . . ?
N3A C29A C34A C33A 177.4(4) . . . . ?
N4A C35A C36A C37A 179.4(4) . . . . ?
N4A C35A C40A C39A -177.2(4) . . . . ?
C1A N1A C10A C9A -2.5(4) . . . . ?
C1A N1A C10A C41A -123.2(3) . . . . ?
C1A N1A C11A C12A 15.8(6) . . . . ?
C1A N1A C11A C16A -165.9(4) . . . . ?
C1A C2A C9A C8A 178.8(3) . . . . ?
C1A C2A C9A C10A 1.7(4) . . . . ?
C2A N2A C3A C4A 85.5(3) . . . . ?
C2A N2A C3A C6A -166.6(3) . . . . ?
C2A N2A C3A C7A -43.7(4) . . . . ?
C2A N2A C17A C18A -131.7(4) . . . . ?
C2A N2A C17A C22A 50.8(5) . . . . ?
C2A C9A C10A N1A 0.4(4) . . . . ?
C2A C9A C10A C41A 124.4(4) . . . . ?
C3A N2A C2A C1A -157.5(3) . . . . ?
C3A N2A C2A C9A 14.3(5) . . . . ?
C3A N2A C17A C18A 91.6(4) . . . . ?
C3A N2A C17A C22A -85.9(4) . . . . ?
C3A C4A C23A C24A -75.4(5) . . . . ?
C3A C4A C23A C28A 101.9(4) . . . . ?
C3A C7A C8A C9A -35.1(4) . . . . ?
C4A N3A C5A O2A 176.2(4) . . . . ?
C4A N3A C5A C6A -4.0(4) . . . . ?
C4A N3A C29A C30A 173.0(4) . . . . ?
C4A N3A C29A C34A -6.5(5) . . . . ?
C4A C3A C6A N4A -157.5(4) . . . . ?
C4A C3A C6A C5A 23.9(4) . . . . ?
C4A C3A C7A C8A -65.3(4) . . . . ?
C4A C23A C24A C25A 177.3(4) . . . . ?
C4A C23A C28A C27A -176.9(4) . . . . ?
C5A N3A C4A C3A 19.1(4) . . . . ?
C5A N3A C4A C23A -106.2(3) . . . . ?
C5A N3A C29A C30A -6.1(6) . . . . ?
C5A N3A C29A C34A 174.4(4) . . . . ?
C6A N4A C35A C36A 111.9(4) . . . . ?
C6A N4A C35A C40A -74.1(5) . . . . ?
C6A C3A C4A N3A -25.1(4) . . . . ?
C6A C3A C4A C23A 99.1(3) . . . . ?
C6A C3A C7A C8A 178.1(3) . . . . ?
C7A C3A C4A N3A -146.8(3) . . . . ?
C7A C3A C4A C23A -22.6(4) . . . . ?
C7A C3A C6A N4A -31.2(5) . . . . ?
C7A C3A C6A C5A 150.2(3) . . . . ?
C7A C8A C9A C2A 4.5(5) . . . . ?
C7A C8A C9A C10A -178.8(3) . . . . ?
C8A C9A C10A N1A -176.7(3) . . . . ?
C8A C9A C10A C41A -52.8(5) . . . . ?
C9A C10A C41A C42A -85.8(4) . . . . ?
C9A C10A C41A C46A 89.5(4) . . . . ?
C10A N1A C1A O1A -176.7(4) . . . . ?
C10A N1A C1A C2A 3.4(4) . . . . ?
C10A N1A C11A C12A -164.3(4) . . . . ?
C10A N1A C11A C16A 14.1(5) . . . . ?
C10A C41A C42A C43A 175.0(4) . . . . ?
C10A C41A C46A C45A -175.0(4) . . . . ?
C11A N1A C1A O1A 3.2(6) . . . . ?
C11A N1A C1A C2A -176.6(3) . . . . ?
C11A N1A C10A C9A 177.6(3) . . . . ?
C11A N1A C10A C41A 56.8(4) . . . . ?
C11A C12A C13A C14A -0.1(7) . . . . ?
C12A C11A C16A C15A 1.8(6) . . . . ?
C12A C13A C14A Br1A -177.7(3) . . . . ?
C12A C13A C14A C15A 1.2(7) . . . . ?
C13A C14A C15A C16A -0.7(6) . . . . ?
C14A C15A C16A C11A -0.8(6) . . . . ?
C16A C11A C12A C13A -1.3(6) . . . . ?
C17A N2A C2A C1A 62.3(5) . . . . ?
C17A N2A C2A C9A -125.9(4) . . . . ?
C17A N2A C3A C4A -135.2(3) . . . . ?
C17A N2A C3A C6A -27.3(4) . . . . ?
C17A N2A C3A C7A 95.6(4) . . . . ?
C17A C18A C19A C20A -0.5(7) . . . . ?
C18A C17A C22A C21A -2.5(6) . . . . ?
C18A C19A C20A Br2A 174.9(4) . . . . ?
C18A C19A C20A C21A -2.4(8) . . . . ?
C19A C20A C21A C22A 2.8(8) . . . . ?
C20A C21A C22A C17A -0.3(7) . . . . ?
C22A C17A C18A C19A 2.9(6) . . . . ?
C23A C24A C25A C26A -1.1(8) . . . . ?
C24A C23A C28A C27A 0.5(7) . . . . ?
C24A C25A C26A C27A 1.6(8) . . . . ?
C25A C26A C27A C28A -1.0(8) . . . . ?
C26A C27A C28A C23A 0.0(8) . . . . ?
C28A C23A C24A C25A 0.1(7) . . . . ?
C29A N3A C4A C3A -160.1(3) . . . . ?
C29A N3A C4A C23A 74.6(4) . . . . ?
C29A N3A C5A O2A -4.6(6) . . . . ?
C29A N3A C5A C6A 175.2(3) . . . . ?
C29A C30A C31A C32A 0.0(9) . . . . ?
C30A C29A C34A C33A -2.1(7) . . . . ?
C30A C31A C32A Br3A 176.0(4) . . . . ?
C30A C31A C32A C33A -1.8(8) . . . . ?
C31A C32A C33A C34A 1.6(8) . . . . ?
C32A C33A C34A C29A 0.4(8) . . . . ?
C34A C29A C30A C31A 1.9(8) . . . . ?
C35A N4A C6A C3A -174.5(3) . . . . ?
C35A N4A C6A C5A 3.7(6) . . . . ?
C35A C36A C37A C38A -3.7(7) . . . . ?
C36A C35A C40A C39A -3.4(6) . . . . ?
C36A C37A C38A Br4A -178.8(3) . . . . ?
C36A C37A C38A C39A 0.6(7) . . . . ?
C37A C38A C39A C40A 1.1(6) . . . . ?
C38A C39A C40A C35A 0.3(6) . . . . ?
C40A C35A C36A C37A 5.1(6) . . . . ?
C41A C42A C43A C44A -0.6(7) . . . . ?
C42A C41A C46A C45A 0.5(7) . . . . ?
C42A C43A C44A C45A 1.2(9) . . . . ?
C43A C44A C45A C46A -1.0(9) . . . . ?
C44A C45A C46A C41A 0.1(9) . . . . ?
C46A C41A C42A C43A -0.3(6) . . . . ?
Br1B C14B C15B C16B 179.6(3) . . . . ?
Br2B C20B C21B C22B -180.0(6) . . . . ?
Br2C C21C C22C C23C 174.1(15) . . . . ?
Br3B C32B C33B C34B -177.1(7) . . . . ?
Br3C C32C C33C C34C 173.2(14) . . . . ?
Br4B C38B C39B C40B -179.5(4) . . . . ?
O1B C1B C2B N2B 11.9(6) . . . . ?
O1B C1B C2B C9B -175.8(4) . . . . ?
O2B C5B C6B N4B 5.0(7) . . . . ?
O2B C5B C6B C3B -174.7(4) . . . . ?
N1B C1B C2B N2B -167.5(3) . . . . ?
N1B C1B C2B C9B 4.8(4) . . . . ?
N1B C10B C41B C42B -30.7(5) . . . . ?
N1B C10B C41B C46B 154.5(3) . . . . ?
N1B C11B C12B C13B -178.3(3) . . . . ?
N1B C11B C16B C15B 178.0(3) . . . . ?
N2B C2B C9B C8B -7.1(6) . . . . ?
N2B C2B C9B C10B 171.3(3) . . . . ?
N2B C3B C4B N3B -99.3(3) . . . . ?
N2B C3B C4B C23B 140.0(3) . . . . ?
N2B C3B C6B N4B -80.1(5) . . . . ?
N2B C3B C6B C5B 99.7(3) . . . . ?
N2B C3B C7B C8B -59.4(4) . . . . ?
N2B C17B C18B C19B 177.4(7) . . . . ?
N2B C17B C19C C20C 176.9(16) . . . . ?
N2B C17B C22B C21B -177.1(6) . . . . ?
N2B C17B C23C C22C 179.9(13) . . . . ?
N3B C4B C23B C24B -54.9(5) . . . . ?
N3B C4B C23B C28B 126.4(4) . . . . ?
N3B C5B C6B N4B -175.3(4) . . . . ?
N3B C5B C6B C3B 5.0(4) . . . . ?
N3B C29B C30B C31B -172.8(7) . . . . ?
N3B C29B C30C C31C 180(2) . . . . ?
N3B C29B C34B C33B 173.0(7) . . . . ?
N3B C29B C34C C33C 173.6(12) . . . . ?
N4B C35B C36B C37B 174.9(4) . . . . ?
N4B C35B C40B C39B -176.6(5) . . . . ?
C1B N1B C10B C9B 7.0(4) . . . . ?
C1B N1B C10B C41B 128.3(3) . . . . ?
C1B N1B C11B C12B -27.1(5) . . . . ?
C1B N1B C11B C16B 154.1(4) . . . . ?
C1B C2B C9B C8B -178.9(3) . . . . ?
C1B C2B C9B C10B -0.5(4) . . . . ?
C2B N2B C3B C4B -85.2(4) . . . . ?
C2B N2B C3B C6B 163.8(3) . . . . ?
C2B N2B C3B C7B 42.2(4) . . . . ?
C2B N2B C17B C18B 129.9(6) . . . . ?
C2B N2B C17B C19C 135.2(18) . . . . ?
C2B N2B C17B C22B -47.9(7) . . . . ?
C2B N2B C17B C23C -57.1(10) . . . . ?
C2B C9B C10B N1B -3.7(4) . . . . ?
C2B C9B C10B C41B -127.8(4) . . . . ?
C3B N2B C2B C1B 159.8(3) . . . . ?
C3B N2B C2B C9B -11.2(5) . . . . ?
C3B N2B C17B C18B -84.9(6) . . . . ?
C3B N2B C17B C19C -79.6(19) . . . . ?
C3B N2B C17B C22B 97.2(7) . . . . ?
C3B N2B C17B C23C 88.1(9) . . . . ?
C3B C4B C23B C24B 62.9(5) . . . . ?
C3B C4B C23B C28B -115.8(4) . . . . ?
C3B C7B C8B C9B 40.3(4) . . . . ?
C4B N3B C5B O2B -173.6(4) . . . . ?
C4B N3B C5B C6B 6.7(4) . . . . ?
C4B N3B C29B C30B 133.4(6) . . . . ?
C4B N3B C29B C30C 143.0(14) . . . . ?
C4B N3B C29B C34B -34.8(7) . . . . ?
C4B N3B C29B C34C -58.3(10) . . . . ?
C4B C3B C6B N4B 166.8(4) . . . . ?
C4B C3B C6B C5B -13.4(4) . . . . ?
C4B C3B C7B C8B 62.1(4) . . . . ?
C4B C23B C24B C25B -179.4(4) . . . . ?
C4B C23B C28B C27B 179.4(4) . . . . ?
C5B N3B C4B C3B -15.1(4) . . . . ?
C5B N3B C4B C23B 110.9(3) . . . . ?
C5B N3B C29B C30B -34.5(7) . . . . ?
C5B N3B C29B C30C -24.9(15) . . . . ?
C5B N3B C29B C34B 157.3(6) . . . . ?
C5B N3B C29B C34C 133.8(9) . . . . ?
C6B N4B C35B C36B 74.8(5) . . . . ?
C6B N4B C35B C40B -113.1(5) . . . . ?
C6B C3B C4B N3B 16.3(4) . . . . ?
C6B C3B C4B C23B -104.4(3) . . . . ?
C6B C3B C7B C8B 179.0(3) . . . . ?
C7B C3B C4B N3B 137.1(3) . . . . ?
C7B C3B C4B C23B 16.4(4) . . . . ?
C7B C3B C6B N4B 41.7(5) . . . . ?
C7B C3B C6B C5B -138.5(3) . . . . ?
C7B C8B C9B C2B -8.1(5) . . . . ?
C7B C8B C9B C10B 173.6(3) . . . . ?
C8B C9B C10B N1B 174.7(3) . . . . ?
C8B C9B C10B C41B 50.7(5) . . . . ?
C9B C10B C41B C42B 85.2(5) . . . . ?
C9B C10B C41B C46B -89.6(4) . . . . ?
C10B N1B C1B O1B 173.3(4) . . . . ?
C10B N1B C1B C2B -7.4(4) . . . . ?
C10B N1B C11B C12B 153.1(3) . . . . ?
C10B N1B C11B C16B -25.7(5) . . . . ?
C10B C41B C42B C43B -174.2(4) . . . . ?
C10B C41B C46B C45B 174.7(4) . . . . ?
C11B N1B C1B O1B -6.6(6) . . . . ?
C11B N1B C1B C2B 172.8(3) . . . . ?
C11B N1B C10B C9B -173.2(3) . . . . ?
C11B N1B C10B C41B -51.9(5) . . . . ?
C11B C12B C13B C14B -0.3(6) . . . . ?
C12B C11B C16B C15B -0.8(6) . . . . ?
C12B C13B C14B Br1B -179.9(3) . . . . ?
C12B C13B C14B C15B 0.5(6) . . . . ?
C13B C14B C15B C16B -0.8(6) . . . . ?
C14B C15B C16B C11B 1.0(6) . . . . ?
C16B C11B C12B C13B 0.5(6) . . . . ?
C17B N2B C2B C1B -52.2(5) . . . . ?
C17B N2B C2B C9B 136.9(4) . . . . ?
C17B N2B C3B C4B 127.2(3) . . . . ?
C17B N2B C3B C6B 16.3(5) . . . . ?
C17B N2B C3B C7B -105.4(4) . . . . ?
C17B C18B C19B C20B 1.4(13) . . . . ?
C17B C19C C20C C21C -4(4) . . . . ?
C18B C17B C22B C21B 5.1(12) . . . . ?
C18B C19B C20B Br2B -179.6(7) . . . . ?
C18B C19B C20B C21B 1.4(12) . . . . ?
C19B C20B C21B C22B -1.0(11) . . . . ?
C19C C17B C23C C22C -11(3) . . . . ?
C19C C20C C21C Br2C -176.8(16) . . . . ?
C19C C20C C21C C22C -1(3) . . . . ?
C20B C21B C22B C17B -2.5(13) . . . . ?
C20C C21C C22C C23C -2(3) . . . . ?
C21C C22C C23C C17B 7(3) . . . . ?
C22B C17B C18B C19B -4.5(12) . . . . ?
C23B C24B C25B C26B 0.2(7) . . . . ?
C23C C17B C19C C20C 10(3) . . . . ?
C24B C23B C28B C27B 0.8(7) . . . . ?
C24B C25B C26B C27B 0.4(8) . . . . ?
C25B C26B C27B C28B -0.5(8) . . . . ?
C26B C27B C28B C23B -0.1(8) . . . . ?
C28B C23B C24B C25B -0.8(6) . . . . ?
C29B N3B C4B C3B 175.9(3) . . . . ?
C29B N3B C4B C23B -58.1(4) . . . . ?
C29B N3B C5B O2B -5.2(6) . . . . ?
C29B N3B C5B C6B 175.1(3) . . . . ?
C29B C30B C31B C32B 1.3(14) . . . . ?
C29B C30C C31C C32C -5(4) . . . . ?
C30B C29B C34B C33B 5.2(12) . . . . ?
C30B C31B C32B Br3B 177.1(7) . . . . ?
C30B C31B C32B C33B 2.2(16) . . . . ?
C30C C29B C34C C33C -23(2) . . . . ?
C30C C31C C32C Br3C -179(2) . . . . ?
C30C C31C C32C C33C -6(4) . . . . ?
C31B C32B C33B C34B -2.1(15) . . . . ?
C31C C32C C33C C34C 0(3) . . . . ?
C32B C33B C34B C29B -1.5(13) . . . . ?
C32C C33C C34C C29B 17(2) . . . . ?
C34B C29B C30B C31B -5.0(12) . . . . ?
C34C C29B C30C C31C 19(3) . . . . ?
C35B N4B C6B C3B 177.1(3) . . . . ?
C35B N4B C6B C5B -2.6(6) . . . . ?
C35B C36B C37B C38B 0.2(7) . . . . ?
C36B C35B C40B C39B -4.2(8) . . . . ?
C36B C37B C38B Br4B 178.1(3) . . . . ?
C36B C37B C38B C39B -2.1(7) . . . . ?
C37B C38B C39B C40B 0.8(8) . . . . ?
C38B C39B C40B C35B 2.4(8) . . . . ?
C40B C35B C36B C37B 2.9(7) . . . . ?
C41B C42B C43B C44B -0.1(8) . . . . ?
C42B C41B C46B C45B -0.3(6) . . . . ?
C42B C43B C44B C45B -0.6(8) . . . . ?
C43B C44B C45B C46B 0.8(8) . . . . ?
C44B C45B C46B C41B -0.4(7) . . . . ?
C46B C41B C42B C43B 0.5(6) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_b20220233_al637ducu2
_database_code_depnum_ccdc_archive 'CCDC 2257284'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices'
;Universidad el Pais Vasco
Spain
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;

_audit_creation_date             2023-01-19T15:51:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C25 H23 Br2 N3 O'
_chemical_formula_sum            'C25 H23 Br2 N3 O'
_chemical_formula_weight         541.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2465(6)
_cell_length_b                   13.4713(5)
_cell_length_c                   15.1339(4)
_cell_angle_alpha                100.978(3)
_cell_angle_beta                 98.736(3)
_cell_angle_gamma                115.947(4)
_cell_volume                     2297.76(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    170.01(10)
_cell_measurement_reflns_used    15955
_cell_measurement_theta_min      3.075
_cell_measurement_theta_max      73.673

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.108
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 0 0.085
-7 8 -1 0.0754
0 7 -1 0.118
8 -7 1 0.0208
-8 3 4 0.0947
0 1 -9 0.0703
1 -1 9 0.0261


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.71

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      170.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0610024
_diffrn_orient_matrix_ub_12      0.1303694
_diffrn_orient_matrix_ub_13      0.0107347
_diffrn_orient_matrix_ub_21      -0.0077791
_diffrn_orient_matrix_ub_22      -0.0253041
_diffrn_orient_matrix_ub_23      -0.1051795
_diffrn_orient_matrix_ub_31      -0.1192666
_diffrn_orient_matrix_ub_32      -0.0035238
_diffrn_orient_matrix_ub_33      -0.0199013
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_number            45213
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             8531
_reflns_number_gt                5918
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  -4.00   0.50    2.00    --  -36.74 113.00 -37.00   64
  2  ω    -82.00 -44.00   0.50    2.00    --  -36.74 113.00 -37.00   76
  3  ω     26.00  77.00   0.50    2.00    --   36.74-113.00-129.00  102
  4  ω    102.00 127.00   0.50   10.00    --  111.20 113.00 -37.00   50
  5  ω    -66.00  34.00   0.50    2.00    --  -36.74  57.00 -60.00  200
  6  ω    -65.00 -38.00   0.50    2.00    --  -36.74  57.00 120.00   54
  7  ω    -58.00   0.00   0.50    2.00    --  -36.74 -77.00 -90.00  116
  8  ω   -114.00  -9.00   0.50    2.00    --  -36.74 -57.00   0.00  210
  9  ω    -29.00  41.00   0.50    2.00    --  -36.74  57.00 120.00  140
 10  ω   -115.00 -64.00   0.50    2.00    --  -36.74 -77.00 -90.00  102
 11  ω   -118.00  -2.00   0.50    2.00    --  -36.74 -38.00 120.00  232
 12  ω     55.00  85.00   0.50    2.00    --   36.74 -99.00 120.00   60
 13  ω      1.00  49.00   0.50    2.00    --   36.74 -99.00 120.00   96
 14  ω    -12.00  18.00   0.50    2.00    --   38.00 101.00  53.52   60
 15  ω     -3.00  22.00   0.50    2.00    --   46.00  99.00 -55.88   50
 16  ω     10.00  39.00   0.50    2.00    --   50.00  84.00-178.42   58
 17  ω     14.00  39.00   0.50    2.00    --   58.00  90.00  87.60   50
 18  ω     13.00  38.00   0.50    2.00    --   58.00  92.00 -87.87   50
 19  ω     14.00  39.00   0.50    2.00    --   58.00  90.00 163.49   50
 20  ω     14.00  39.00   0.50    2.00    --   58.00  90.00  61.49   50
 21  ω     13.00  41.00   0.50    2.00    --   58.00  92.00-158.08   56
 22  ω     14.00  39.00   0.50    2.00    --   58.00  91.00  -1.52   50
 23  ω     13.00  38.00   0.50    2.00    --   58.00  92.00 -63.56   50
 24  ω     30.00  62.00   0.50    2.00    --   66.00  72.00 126.75   64
 25  ω    117.00 142.00   0.50    2.00    --   66.00  72.00 126.75   50
 26  ω     61.00  88.00   0.50    2.00    --   70.00  75.00 -29.50   54
 27  ω     32.00  58.00   0.50    2.00    --   70.00  77.00 -64.95   52
 28  ω     33.00  59.00   0.50    2.00    --   70.00  75.00 -29.50   52
 29  ω     32.00  62.00   0.50    2.00    --   70.00  77.00  13.76   60
 30  ω     37.00  63.00   0.50    2.00    --   70.00  68.00-125.04   52
 31  ω    106.00 132.00   0.50    2.00    --   70.00  77.00  13.76   52
 32  ω    105.00 130.00   0.50    2.00    --   70.00  76.00-179.42   50
 33  ω     32.00  59.00   0.50    2.00    --   70.00  76.00-179.42   54
 34  ω     99.00 125.00   0.50    2.00    --   70.00  77.00 -64.95   52
 35  ω     36.00  63.00   0.50   10.00    --   74.00  77.00  47.79   54
 36  ω     38.00  85.00   0.50   10.00    --   74.00  77.00 -18.23   94
 37  ω     89.00 116.00   0.50   10.00    --   74.00  77.00  85.85   54
 38  ω     36.00  62.00   0.50   10.00    --   74.00  77.00  85.85   52
 39  ω     40.00  67.00   0.50   10.00    --   74.00  73.00 131.74   54
 40  ω     42.00  75.00   0.50   10.00    --   78.00  71.00 155.75   66
 41  ω    116.00 142.00   0.50   10.00    --   78.00  71.00 155.75   52
 42  ω     42.00  68.00   0.50   10.00    --   78.00  71.00-151.10   52
 43  ω     41.00  75.00   0.50   10.00    --   78.00  74.00 -98.42   68
 44  ω     45.00  71.00   0.50   10.00    --   82.00  75.00-125.61   52
 45  ω    108.00 149.00   0.50   10.00    --   82.00  74.00 177.40   82
 46  ω     45.00  71.00   0.50   10.00    --   82.00  74.00 177.40   52
 47  ω     50.00  76.00   0.50   10.00    --   86.00  73.00 104.83   52
 48  ω     51.00  77.00   0.50   10.00    --   86.00  69.00 -69.20   52
 49  ω     50.00  99.00   0.50   10.00    --   86.00  73.00 -34.68   98
 50  ω    138.00 163.00   0.50   10.00    --   86.00  73.00  27.50   50
 51  ω     51.00  82.00   0.50   10.00    --   86.00  73.00  27.50   62
 52  ω    107.00 152.00   0.50   10.00    --   90.00  71.00  -9.13   90
 53  ω     56.00  85.00   0.50   10.00    --   90.00  71.00  -9.13   58
 54  ω    129.00 168.00   0.50   10.00    --   90.00  77.00 -69.67   78
 55  ω     52.00  88.00   0.50   10.00    --   90.00  77.00 -69.67   72
 56  ω    109.00 156.00   0.50   10.00    --   90.00  72.00 136.40   94
 57  ω     54.00  80.00   0.50   10.00    --   90.00  72.00 136.40   52
 58  ω    128.00 154.00   0.50   10.00    --   90.00  68.00-130.61   52
 59  ω     56.00  82.00   0.50   10.00    --   90.00  68.00-130.61   52
 60  ω    147.00 173.00   0.50   10.00    --   94.00  77.00 101.11   52
 61  ω     56.00  85.00   0.50   10.00    --   94.00  77.00 101.11   58
 62  ω    130.00 171.00   0.50   10.00    --   94.00  75.00-127.26   82
 63  ω     58.00  96.00   0.50   10.00    --   94.00  75.00-127.26   76
 64  ω    122.00 171.00   0.50   10.00    --   94.00  74.00  62.28   98
 65  ω     58.00  93.00   0.50   10.00    --   94.00  74.00  62.28   70
 66  ω    103.00 160.00   0.50   10.00    --   98.00  65.00   6.51  114
 67  ω     65.00  98.00   0.50   10.00    --   98.00  65.00   6.51   66
 68  ω    143.00 169.00   0.50   10.00    --   98.00  73.00-177.01   52
 69  ω     62.00  99.00   0.50   10.00    --   98.00  73.00-177.01   74
 70  ω     68.00  96.00   0.50   10.00    --   98.00  65.00  79.48   56
 71  ω    122.00 169.00   0.50   10.00    --  111.20  77.00-120.00   94
 72  ω     73.00 100.00   0.50   10.00    --  111.20  77.00-120.00   54
 73  ω     77.00 167.00   0.50   10.00    --  111.20  66.00 143.46  180
 74  ω     30.00  91.00   0.50   10.00    --  111.20 -95.00-120.00  122
 75  ω     48.00 108.00   0.50   10.00    --  111.20-112.00 -30.00  120
 76  ω     74.00 137.00   0.50   10.00    --  111.20  77.00 -90.00  126
 77  ω     80.00 156.00   0.50   10.00    --  111.20  61.00  90.00  152
 78  ω    118.00 176.00   0.50   10.00    --  111.20  61.00-120.00  116
 79  ω     39.00  86.00   0.50   10.00    --  111.20 -95.00-180.00   94
 80  ω     83.00 156.00   0.50   10.00    --  111.20  61.00 -90.00  146
 81  ω     84.00 115.00   0.50   10.00    --  111.20  61.00-120.00   62
 82  ω    153.00 178.00   0.50   10.00    --  111.20  77.00 -60.00   50
 83  ω     78.00 137.00   0.50   10.00    --  111.20  77.00  90.00  118
 84  ω     73.00 138.00   0.50   10.00    --  111.20  77.00  30.00  130
 85  ω     76.00 175.00   0.50   10.00    --  111.20  72.00  42.71  198
 86  ω     73.00 140.00   0.50   10.00    --  111.20  77.00 -60.00  134
 87  ω    116.00 142.00   0.50   10.00    --  111.20 -77.00   0.00   52
 88  ω     34.00 112.00   0.50   10.00    --  111.20 -77.00   0.00  156
 89  ω    131.00 175.00   0.50   10.00    --  111.20  77.00 150.00   88
 90  ω     80.00 177.00   0.50   10.00    --  111.20  61.00 -30.00  194
 91  ω     76.00 103.00   0.50   10.00    --  111.20  77.00 150.00   54
 92  ω    145.00 170.00   0.50   10.00    --  111.20  77.00  30.00   50
 93  ω     73.00 141.00   0.50   10.00    --  111.20  77.00-150.00  136
 94  ω     26.00 105.00   0.50   10.00    --  111.20 -95.00 -30.00  158
 95  ω    149.00 178.00   0.50   10.00    --  111.20  77.00-180.00   58
 96  ω     73.00 109.00   0.50   10.00    --  111.20  77.00-180.00   72
 97  ω     27.00 107.00   0.50   10.00    --  111.20-104.00 103.79  160
 98  ω     73.00 159.00   0.50   10.00    --  111.20  77.00 120.00  172
 99  ω     92.00 159.00   0.50   10.00    --  111.20  61.00-180.00  134
100  ω    124.00 176.00   0.50   10.00    --  111.20  77.00   0.00  104
101  ω     73.00 101.00   0.50   10.00    --  111.20  77.00   0.00   56
102  ω     74.00 143.00   0.50   10.00    --  111.20 178.00-120.00  138
103  ω     68.00 106.00   0.50   10.00    --  111.20-113.00-129.00   76
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 shelx_SHELXL_version_number            2018/3
 There is disorder in part of the atoms of one of the molecules of the 
 asymmetric unit with a population ratio of 75/25
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+4.2086P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8531
_refine_ls_number_parameters     610
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2027
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 '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_
_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 0.47266(7) 0.92272(6) 0.33547(5) 0.0905(3) Uani 1 1 d . . . . .
Br2A Br 0.42593(10) 0.21533(7) 1.00174(5) 0.1063(3) Uani 1 1 d . . . . .
O1A O 0.3797(4) 0.4712(3) 0.5278(3) 0.0692(10) Uani 1 1 d . . . . .
N1A N 0.3432(4) 0.6171(4) 0.5921(3) 0.0643(12) Uani 1 1 d . . . . .
N2A N 0.3122(4) 0.3772(3) 0.6718(3) 0.0645(12) Uani 1 1 d . . . . .
H2A H 0.294657 0.327379 0.617591 0.077 Uiso 1 1 calc R . . . .
N3A N 0.1221(5) 0.5590(5) 0.7717(4) 0.0804(15) Uani 1 1 d . . . . .
C1A C 0.3528(5) 0.5195(4) 0.5878(4) 0.0599(14) Uani 1 1 d . . . . .
C2A C 0.3137(5) 0.4794(4) 0.6674(4) 0.0629(14) Uani 1 1 d . . . . .
C3A C 0.2806(5) 0.5487(4) 0.7150(4) 0.0639(14) Uani 1 1 d . . . . .
C4A C 0.3043(6) 0.6484(5) 0.6734(4) 0.0661(15) Uani 1 1 d . . . . .
H4A H 0.229968 0.650132 0.652146 0.079 Uiso 1 1 calc R . . . .
C5A C 0.3716(5) 0.6857(4) 0.5300(4) 0.0630(14) Uani 1 1 d . . . . .
C6A C 0.3049(7) 0.7361(6) 0.5048(5) 0.0820(19) Uani 1 1 d . . . . .
H6A H 0.238582 0.722748 0.527769 0.098 Uiso 1 1 calc R . . . .
C7A C 0.3337(7) 0.8058(6) 0.4465(5) 0.087(2) Uani 1 1 d . . . . .
H7A H 0.287403 0.840023 0.429266 0.104 Uiso 1 1 calc R . . . .
C8A C 0.4296(6) 0.8251(5) 0.4137(4) 0.0713(16) Uani 1 1 d . . . . .
C9A C 0.4954(6) 0.7729(5) 0.4359(5) 0.0773(17) Uani 1 1 d . . . . .
H9A H 0.559876 0.784117 0.410935 0.093 Uiso 1 1 calc R . . . .
C10A C 0.4660(6) 0.7034(6) 0.4955(5) 0.0799(18) Uani 1 1 d . . . . .
H10A H 0.511607 0.668331 0.512176 0.096 Uiso 1 1 calc R . . . .
C11A C 0.3346(5) 0.3418(4) 0.7506(4) 0.0626(14) Uani 1 1 d . . . . .
C12A C 0.3182(6) 0.2303(5) 0.7357(4) 0.0711(16) Uani 1 1 d . . . . .
H12A H 0.288248 0.179963 0.673857 0.085 Uiso 1 1 calc R . . . .
C13A C 0.3449(6) 0.1916(5) 0.8092(4) 0.0775(18) Uani 1 1 d . . . . .
H13A H 0.3368 0.116375 0.798221 0.093 Uiso 1 1 calc R . . . .
C14A C 0.3830(6) 0.2628(5) 0.8979(4) 0.0735(17) Uani 1 1 d . . . . .
C15A C 0.3950(6) 0.3715(5) 0.9149(4) 0.0743(17) Uani 1 1 d . . . . .
H15A H 0.418922 0.419041 0.977296 0.089 Uiso 1 1 calc R . . . .
C16A C 0.3719(5) 0.4119(5) 0.8401(4) 0.0680(15) Uani 1 1 d . . . . .
H16A H 0.38194 0.487935 0.851347 0.082 Uiso 1 1 calc R . . . .
C17A C 0.2231(6) 0.5416(5) 0.7933(4) 0.0741(17) Uani 1 1 d . . . . .
H17E H 0.198357 0.465065 0.803909 0.089 Uiso 1 1 calc R . . . .
H17F H 0.279517 0.601042 0.851301 0.089 Uiso 1 1 calc R . . . .
C18A C 0.0243(7) 0.4587(6) 0.7026(5) 0.090(2) Uani 1 1 d . . . . .
H18G H 0.044508 0.44748 0.643131 0.135 Uiso 1 1 calc GR . . . .
H18H H -0.043885 0.4708 0.693818 0.135 Uiso 1 1 calc GR . . . .
H18I H 0.006388 0.390255 0.724172 0.135 Uiso 1 1 calc GR . . . .
C19A C 0.0895(9) 0.5889(7) 0.8562(6) 0.106(3) Uani 1 1 d . . . . .
H19G H 0.072153 0.527303 0.886357 0.158 Uiso 1 1 calc GR . . . .
H19H H 0.020458 0.598547 0.840289 0.158 Uiso 1 1 calc GR . . . .
H19I H 0.154022 0.661209 0.898921 0.158 Uiso 1 1 calc GR . . . .
C20A C 0.3940(6) 0.7637(4) 0.7409(4) 0.0669(15) Uani 1 1 d . . . . .
C21A C 0.3566(7) 0.8300(6) 0.7918(5) 0.086(2) Uani 1 1 d . . . . .
H21A H 0.275739 0.804763 0.783423 0.103 Uiso 1 1 calc R . . . .
C22A C 0.4401(10) 0.9364(6) 0.8570(5) 0.100(3) Uani 1 1 d . . . . .
H22A H 0.41481 0.982148 0.893301 0.12 Uiso 1 1 calc R . . . .
C23A C 0.5554(9) 0.9742(6) 0.8685(5) 0.098(3) Uani 1 1 d . . . . .
H23A H 0.610466 1.046451 0.912192 0.118 Uiso 1 1 calc R . . . .
C24A C 0.5931(7) 0.9079(6) 0.8168(5) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.674111 0.934258 0.824654 0.112 Uiso 1 1 calc R . . . .
C25A C 0.5120(6) 0.8021(5) 0.7532(4) 0.0765(18) Uani 1 1 d . . . . .
H25A H 0.537784 0.755908 0.71797 0.092 Uiso 1 1 calc R . . . .
Br1B Br 0.02332(8) -0.32108(9) 0.61278(9) 0.1258(4) Uani 1 1 d . U . . .
Br2B Br 0.29655(7) 0.57982(6) 0.07758(5) 0.0891(3) Uani 1 1 d . . . . .
O1B O 0.2544(3) 0.1921(3) 0.4938(2) 0.0632(9) Uani 1 1 d . . . . .
N1B N 0.1111(4) 0.0206(4) 0.3874(3) 0.0613(11) Uani 1 1 d . . . . .
N2B N 0.2586(5) 0.2942(4) 0.3490(3) 0.0750(14) Uani 1 1 d . . . . .
H2B H 0.308088 0.331529 0.404661 0.09 Uiso 1 1 calc R . . . .
N3B N -0.0893(11) 0.0358(11) 0.1416(9) 0.133(2) Uani 0.75 1 d . U P A 2
N6 N -0.047(2) 0.023(2) 0.1118(17) 0.120(5) Uani 0.25 1 d D U P B 1
H18D H -0.010(9) -0.038(15) -0.009(3) 0.144 Uiso 0.25 1 d DR . P C 1
C1B C 0.1910(5) 0.1359(4) 0.4159(4) 0.0607(13) Uani 1 1 d . . . . .
C2B C 0.1817(6) 0.1795(5) 0.3346(4) 0.0675(15) Uani 1 1 d . . . . .
C3B C 0.0968(6) 0.0945(5) 0.2620(4) 0.0732(16) Uani 1 1 d . . . . .
C4B C 0.0437(6) -0.0155(5) 0.2902(4) 0.0672(15) Uani 1 1 d . . . . .
H4B H -0.0397 -0.039126 0.287895 0.081 Uiso 1 1 calc R . . . .
C5B C 0.0909(5) -0.0553(4) 0.4427(4) 0.0588(13) Uani 1 1 d . . . . .
C6B C -0.0161(5) -0.1527(5) 0.4209(4) 0.0683(15) Uani 1 1 d . . . . .
H6B H -0.07689 -0.166601 0.369905 0.082 Uiso 1 1 calc R . . . .
C7B C -0.0355(6) -0.2301(5) 0.4728(5) 0.0752(16) Uani 1 1 d . . . . .
H7B H -0.108822 -0.297693 0.456602 0.09 Uiso 1 1 calc R . . . .
C8B C 0.0504(6) -0.2096(6) 0.5472(5) 0.0785(18) Uani 1 1 d . . . . .
C9B C 0.1574(6) -0.1123(6) 0.5705(5) 0.0797(18) Uani 1 1 d . . . . .
H9B H 0.216927 -0.098279 0.622575 0.096 Uiso 1 1 calc R . . . .
C10B C 0.1782(6) -0.0353(5) 0.5186(4) 0.0713(16) Uani 1 1 d . . . . .
H10B H 0.252256 0.031468 0.534671 0.086 Uiso 1 1 calc R . . . .
C11B C 0.2666(5) 0.3584(5) 0.2841(4) 0.0658(15) Uani 1 1 d . . . . .
C12B C 0.2552(8) 0.4586(6) 0.3070(5) 0.066(2) Uani 0.740(13) 1 d . U P D 1
H12B H 0.239481 0.480136 0.364704 0.08 Uiso 0.740(13) 1 calc R . P D 1
C12C C 0.337(3) 0.466(2) 0.3048(17) 0.074(7) Uani 0.260(13) 1 d . U P D 2
H12C H 0.393084 0.501245 0.363777 0.089 Uiso 0.260(13) 1 calc R . P D 2
C13B C 0.2664(9) 0.5260(7) 0.2475(6) 0.066(2) Uani 0.740(13) 1 d . U P D 1
H13B H 0.261491 0.595033 0.264275 0.08 Uiso 0.740(13) 1 calc R . P D 1
C13C C 0.337(3) 0.535(2) 0.2462(17) 0.071(7) Uani 0.260(13) 1 d . U P D 2
H13C H 0.377802 0.616421 0.271118 0.085 Uiso 0.260(13) 1 calc R . P D 2
C14B C 0.2852(5) 0.4898(5) 0.1618(4) 0.0684(15) Uani 1 1 d . . . . .
C15B C 0.2969(11) 0.3932(9) 0.1390(7) 0.076(3) Uani 0.740(13) 1 d . U P D 1
H15B H 0.311886 0.370863 0.081112 0.091 Uiso 0.740(13) 1 calc R . P D 1
C15C C 0.232(3) 0.366(3) 0.127(2) 0.080(8) Uani 0.260(13) 1 d . U P D 2
H15C H 0.202342 0.329191 0.061698 0.095 Uiso 0.260(13) 1 calc R . P D 2
C16B C 0.2870(10) 0.3278(9) 0.2007(7) 0.077(3) Uani 0.740(13) 1 d . U P D 1
H16B H 0.294523 0.260191 0.184311 0.093 Uiso 0.740(13) 1 calc R . P D 1
C16C C 0.226(2) 0.306(3) 0.186(2) 0.081(8) Uani 0.260(13) 1 d . U P D 2
H16C H 0.194335 0.224339 0.162671 0.097 Uiso 0.260(13) 1 calc DR . P D 2
C17B C 0.0415(13) 0.0946(16) 0.1666(11) 0.133(2) Uani 0.75 1 d . U P A 2
H17A H 0.071043 0.175454 0.164933 0.159 Uiso 0.75 1 calc DR . P A 2
H17B H 0.066164 0.055817 0.118838 0.159 Uiso 0.75 1 calc R . P A 2
C17C C 0.077(3) 0.085(4) 0.160(2) 0.120(5) Uani 0.25 1 d D U P B 1
H17C H 0.111004 0.163813 0.152124 0.144 Uiso 0.25 1 calc R . P B 1
H17D H 0.116427 0.045393 0.131648 0.144 Uiso 0.25 1 calc R . P B 1
C18B C -0.1292(13) 0.0151(13) 0.0348(10) 0.133(2) Uani 0.75 1 d . U P A 2
H18A H -0.066494 0.070885 0.015005 0.199 Uiso 0.75 1 calc GR . P A 2
H18B H -0.198527 0.024559 0.020285 0.199 Uiso 0.75 1 calc GR . P A 2
H18C H -0.147729 -0.063327 0.001774 0.199 Uiso 0.75 1 calc GR . P A 2
C18C C -0.070(3) -0.020(3) 0.0103(17) 0.120(5) Uani 0.25 1 d D U P B 1
H18E H -0.074(17) 0.036(8) -0.023(3) 0.144 Uiso 0.25 1 d DR . P E 1
H18F H -0.146(8) -0.093(10) -0.019(4) 0.144 Uiso 0.25 1 d DR . P F 1
C19B C -0.1299(14) 0.1039(13) 0.1895(11) 0.133(2) Uani 0.75 1 d . U P A 2
H19A H -0.08824 0.133238 0.255923 0.199 Uiso 0.75 1 calc GR . P A 2
H19B H -0.213519 0.057344 0.182269 0.199 Uiso 0.75 1 calc GR . P A 2
H19C H -0.116531 0.168798 0.163924 0.199 Uiso 0.75 1 calc GR . P A 2
C19C C -0.063(4) 0.124(3) 0.135(2) 0.120(5) Uani 0.25 1 d D U P B 1
H19D H -0.041747 0.167081 0.089931 0.18 Uiso 0.25 1 calc GR . P B 1
H19E H -0.014232 0.17275 0.198011 0.18 Uiso 0.25 1 calc GR . P B 1
H19F H -0.145276 0.09886 0.133449 0.18 Uiso 0.25 1 calc GR . P B 1
C20B C 0.0513(6) -0.1133(5) 0.2289(4) 0.0697(16) Uani 1 1 d . . . . .
C21B C -0.0470(6) -0.1973(5) 0.1592(4) 0.0812(19) Uani 1 1 d . . . . .
H21B H -0.119166 -0.196621 0.152553 0.097 Uiso 1 1 calc R . . . .
C22B C -0.0366(9) -0.2825(6) 0.0992(5) 0.099(3) Uani 1 1 d . . . . .
H22B H -0.102851 -0.340549 0.050903 0.119 Uiso 1 1 calc R . . . .
C23B C 0.0654(9) -0.2846(6) 0.1081(5) 0.095(2) Uani 1 1 d . . . . .
H23B H 0.070172 -0.343322 0.06584 0.114 Uiso 1 1 calc R . . . .
C24B C 0.1619(7) -0.2028(6) 0.1775(5) 0.0857(19) Uani 1 1 d . . . . .
H24B H 0.233367 -0.204879 0.183929 0.103 Uiso 1 1 calc R . . . .
C25B C 0.1544(6) -0.1170(5) 0.2381(4) 0.0731(16) Uani 1 1 d . . . . .
H25B H 0.221121 -0.060146 0.286615 0.088 Uiso 1 1 calc R . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C8A 1.897(5) . ?
Br2A C14A 1.906(5) . ?
O1A C1A 1.205(7) . ?
N1A C1A 1.365(7) . ?
N1A C4A 1.463(8) . ?
N1A C5A 1.419(6) . ?
N2A H2A 0.88 . ?
N2A C2A 1.382(7) . ?
N2A C11A 1.404(6) . ?
N3A C17A 1.457(9) . ?
N3A C18A 1.455(9) . ?
N3A C19A 1.451(9) . ?
C1A C2A 1.485(7) . ?
C2A C3A 1.334(9) . ?
C3A C4A 1.520(6) . ?
C3A C17A 1.499(9) . ?
C4A H4A 1 . ?
C4A C20A 1.510(8) . ?
C5A C6A 1.382(9) . ?
C5A C10A 1.370(9) . ?
C6A H6A 0.95 . ?
C6A C7A 1.382(8) . ?
C7A H7A 0.95 . ?
C7A C8A 1.370(10) . ?
C8A C9A 1.380(9) . ?
C9A H9A 0.95 . ?
C9A C10A 1.397(8) . ?
C10A H10A 0.95 . ?
C11A C12A 1.387(8) . ?
C11A C16A 1.369(8) . ?
C12A H12A 0.95 . ?
C12A C13A 1.377(8) . ?
C13A H13A 0.95 . ?
C13A C14A 1.362(9) . ?
C14A C15A 1.370(8) . ?
C15A H15A 0.95 . ?
C15A C16A 1.396(7) . ?
C16A H16A 0.95 . ?
C17A H17E 0.99 . ?
C17A H17F 0.99 . ?
C18A H18G 0.98 . ?
C18A H18H 0.98 . ?
C18A H18I 0.98 . ?
C19A H19G 0.98 . ?
C19A H19H 0.98 . ?
C19A H19I 0.98 . ?
C20A C21A 1.370(10) . ?
C20A C25A 1.383(9) . ?
C21A H21A 0.95 . ?
C21A C22A 1.411(11) . ?
C22A H22A 0.95 . ?
C22A C23A 1.352(13) . ?
C23A H23A 0.95 . ?
C23A C24A 1.380(13) . ?
C24A H24A 0.95 . ?
C24A C25A 1.392(9) . ?
C25A H25A 0.95 . ?
Br1B C8B 1.890(6) . ?
Br2B C14B 1.898(5) . ?
O1B C1B 1.214(6) . ?
N1B C1B 1.374(7) . ?
N1B C4B 1.465(7) . ?
N1B C5B 1.404(6) . ?
N2B H2B 0.88 . ?
N2B C2B 1.378(7) . ?
N2B C11B 1.414(6) . ?
N3B C17B 1.503(18) . ?
N3B C18B 1.552(18) . ?
N3B C19B 1.397(18) . ?
N6 C17C 1.454(10) . ?
N6 C18C 1.466(9) . ?
N6 C19C 1.457(10) . ?
C1B C2B 1.471(7) . ?
C2B C3B 1.343(8) . ?
C3B C4B 1.514(8) . ?
C3B C17B 1.517(17) . ?
C3B C17C 1.50(4) . ?
C4B H4B 1 . ?
C4B C20B 1.510(9) . ?
C5B C6B 1.381(8) . ?
C5B C10B 1.392(8) . ?
C6B H6B 0.95 . ?
C6B C7B 1.381(8) . ?
C7B H7B 0.95 . ?
C7B C8B 1.362(9) . ?
C8B C9B 1.378(9) . ?
C9B H9B 0.95 . ?
C9B C10B 1.376(8) . ?
C10B H10B 0.95 . ?
C11B C12B 1.407(10) . ?
C11B C12C 1.27(3) . ?
C11B C16B 1.356(12) . ?
C11B C16C 1.42(3) . ?
C12B H12B 0.95 . ?
C12B C13B 1.375(10) . ?
C12C H12C 0.95 . ?
C12C C13C 1.40(3) . ?
C13B H13B 0.95 . ?
C13B C14B 1.395(11) . ?
C13C H13C 0.95 . ?
C13C C14B 1.24(3) . ?
C14B C15B 1.364(12) . ?
C14B C15C 1.44(3) . ?
C15B H15B 0.95 . ?
C15B C16B 1.383(13) . ?
C15C H15C 0.95 . ?
C15C C16C 1.31(4) . ?
C16B H16B 0.95 . ?
C16C H16C 0.95 . ?
C17B H17A 0.99 . ?
C17B H17B 0.99 . ?
C17C H17C 0.99 . ?
C17C H17D 0.99 . ?
C18B H18A 0.98 . ?
C18B H18B 0.98 . ?
C18B H18C 0.98 . ?
C18C H18D 0.999(10) . ?
C18C C18C 1.80(7) 2 ?
C18C H18E 1.000(10) . ?
C18C H18F 0.998(10) . ?
C19B H19A 0.98 . ?
C19B H19B 0.98 . ?
C19B H19C 0.98 . ?
C19C H19D 0.98 . ?
C19C H19E 0.98 . ?
C19C H19F 0.98 . ?
C20B C21B 1.388(8) . ?
C20B C25B 1.377(10) . ?
C21B H21B 0.95 . ?
C21B C22B 1.393(11) . ?
C22B H22B 0.95 . ?
C22B C23B 1.351(12) . ?
C23B H23B 0.95 . ?
C23B C24B 1.367(11) . ?
C24B H24B 0.95 . ?
C24B C25B 1.382(9) . ?
C25B H25B 0.95 . ?

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
C1A N1A C4A 111.5(4) . . ?
C1A N1A C5A 126.2(5) . . ?
C5A N1A C4A 122.2(5) . . ?
C2A N2A H2A 115.4 . . ?
C2A N2A C11A 129.1(5) . . ?
C11A N2A H2A 115.4 . . ?
C18A N3A C17A 111.7(6) . . ?
C19A N3A C17A 110.5(6) . . ?
C19A N3A C18A 111.0(6) . . ?
O1A C1A N1A 126.8(5) . . ?
O1A C1A C2A 126.8(5) . . ?
N1A C1A C2A 106.2(5) . . ?
N2A C2A C1A 114.4(5) . . ?
C3A C2A N2A 134.9(5) . . ?
C3A C2A C1A 110.5(5) . . ?
C2A C3A C4A 108.5(5) . . ?
C2A C3A C17A 132.6(5) . . ?
C17A C3A C4A 118.8(5) . . ?
N1A C4A C3A 102.9(5) . . ?
N1A C4A H4A 109.5 . . ?
N1A C4A C20A 112.4(5) . . ?
C3A C4A H4A 109.5 . . ?
C20A C4A C3A 112.9(4) . . ?
C20A C4A H4A 109.5 . . ?
C6A C5A N1A 120.1(6) . . ?
C10A C5A N1A 120.3(5) . . ?
C10A C5A C6A 119.6(5) . . ?
C5A C6A H6A 119.7 . . ?
C5A C6A C7A 120.6(7) . . ?
C7A C6A H6A 119.7 . . ?
C6A C7A H7A 120.2 . . ?
C8A C7A C6A 119.6(6) . . ?
C8A C7A H7A 120.2 . . ?
C7A C8A Br1A 120.4(5) . . ?
C7A C8A C9A 120.7(5) . . ?
C9A C8A Br1A 118.9(5) . . ?
C8A C9A H9A 120.4 . . ?
C8A C9A C10A 119.2(6) . . ?
C10A C9A H9A 120.4 . . ?
C5A C10A C9A 120.3(6) . . ?
C5A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A N2A 117.6(5) . . ?
C16A C11A N2A 123.1(5) . . ?
C16A C11A C12A 119.3(5) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A C11A 120.9(5) . . ?
C13A C12A H12A 119.5 . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A C12A 119.1(5) . . ?
C14A C13A H13A 120.4 . . ?
C13A C14A Br2A 120.7(4) . . ?
C13A C14A C15A 121.2(5) . . ?
C15A C14A Br2A 118.0(4) . . ?
C14A C15A H15A 120.2 . . ?
C14A C15A C16A 119.6(5) . . ?
C16A C15A H15A 120.2 . . ?
C11A C16A C15A 119.8(5) . . ?
C11A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
N3A C17A C3A 110.8(5) . . ?
N3A C17A H17E 109.5 . . ?
N3A C17A H17F 109.5 . . ?
C3A C17A H17E 109.5 . . ?
C3A C17A H17F 109.5 . . ?
H17E C17A H17F 108.1 . . ?
N3A C18A H18G 109.5 . . ?
N3A C18A H18H 109.5 . . ?
N3A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
N3A C19A H19G 109.5 . . ?
N3A C19A H19H 109.5 . . ?
N3A C19A H19I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C21A C20A C4A 118.7(7) . . ?
C21A C20A C25A 119.9(6) . . ?
C25A C20A C4A 121.4(6) . . ?
C20A C21A H21A 120.5 . . ?
C20A C21A C22A 119.0(8) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A C21A 121.1(8) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A H23A 120 . . ?
C22A C23A C24A 119.9(7) . . ?
C24A C23A H23A 120 . . ?
C23A C24A H24A 120.2 . . ?
C23A C24A C25A 119.7(8) . . ?
C25A C24A H24A 120.2 . . ?
C20A C25A C24A 120.4(7) . . ?
C20A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C1B N1B C4B 111.3(4) . . ?
C1B N1B C5B 126.1(4) . . ?
C5B N1B C4B 122.5(4) . . ?
C2B N2B H2B 116.4 . . ?
C2B N2B C11B 127.1(5) . . ?
C11B N2B H2B 116.4 . . ?
C17B N3B C18B 105.7(12) . . ?
C19B N3B C17B 111.7(13) . . ?
C19B N3B C18B 110.2(12) . . ?
C17C N6 C18C 113.4(11) . . ?
C17C N6 C19C 94(3) . . ?
C19C N6 C18C 110.0(10) . . ?
O1B C1B N1B 126.7(5) . . ?
O1B C1B C2B 126.4(5) . . ?
N1B C1B C2B 106.9(4) . . ?
N2B C2B C1B 115.4(5) . . ?
C3B C2B N2B 134.9(5) . . ?
C3B C2B C1B 109.7(5) . . ?
C2B C3B C4B 109.5(5) . . ?
C2B C3B C17B 131.8(8) . . ?
C2B C3B C17C 129.2(16) . . ?
C4B C3B C17B 118.4(8) . . ?
C17C C3B C4B 118.3(18) . . ?
N1B C4B C3B 102.5(4) . . ?
N1B C4B H4B 109.4 . . ?
N1B C4B C20B 113.0(5) . . ?
C3B C4B H4B 109.4 . . ?
C20B C4B C3B 112.8(5) . . ?
C20B C4B H4B 109.4 . . ?
C6B C5B N1B 120.0(5) . . ?
C6B C5B C10B 119.0(5) . . ?
C10B C5B N1B 121.0(5) . . ?
C5B C6B H6B 119.8 . . ?
C5B C6B C7B 120.4(6) . . ?
C7B C6B H6B 119.8 . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B C6B 120.2(6) . . ?
C8B C7B H7B 119.9 . . ?
C7B C8B Br1B 118.9(5) . . ?
C7B C8B C9B 120.2(5) . . ?
C9B C8B Br1B 120.7(5) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B C8B 120.2(6) . . ?
C10B C9B H9B 119.9 . . ?
C5B C10B H10B 120 . . ?
C9B C10B C5B 120.0(6) . . ?
C9B C10B H10B 120 . . ?
N2B C11B C16C 122.4(13) . . ?
C12B C11B N2B 119.3(6) . . ?
C12C C11B N2B 122.9(12) . . ?
C12C C11B C16C 112.0(16) . . ?
C16B C11B N2B 122.1(6) . . ?
C16B C11B C12B 118.5(6) . . ?
C11B C12B H12B 119.3 . . ?
C13B C12B C11B 121.4(7) . . ?
C13B C12B H12B 119.3 . . ?
C11B C12C H12C 117.8 . . ?
C11B C12C C13C 124(2) . . ?
C13C C12C H12C 117.8 . . ?
C12B C13B H13B 121 . . ?
C12B C13B C14B 118.0(7) . . ?
C14B C13B H13B 121 . . ?
C12C C13C H13C 119.9 . . ?
C14B C13C C12C 120(2) . . ?
C14B C13C H13C 119.9 . . ?
C13B C14B Br2B 118.4(5) . . ?
C13C C14B Br2B 121.6(12) . . ?
C13C C14B C15C 117.3(17) . . ?
C15B C14B Br2B 120.4(6) . . ?
C15B C14B C13B 121.1(6) . . ?
C15C C14B Br2B 120.2(12) . . ?
C14B C15B H15B 120.2 . . ?
C14B C15B C16B 119.7(9) . . ?
C16B C15B H15B 120.2 . . ?
C14B C15C H15C 120.3 . . ?
C16C C15C C14B 119(3) . . ?
C16C C15C H15C 120.3 . . ?
C11B C16B C15B 121.2(9) . . ?
C11B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C11B C16C H16C 119.3 . . ?
C15C C16C C11B 121(3) . . ?
C15C C16C H16C 119.3 . . ?
N3B C17B C3B 113.8(13) . . ?
N3B C17B H17A 108.8 . . ?
N3B C17B H17B 108.8 . . ?
C3B C17B H17A 108.8 . . ?
C3B C17B H17B 108.8 . . ?
H17A C17B H17B 107.7 . . ?
N6 C17C C3B 112(3) . . ?
N6 C17C H17C 109.3 . . ?
N6 C17C H17D 109.3 . . ?
C3B C17C H17C 109.3 . . ?
C3B C17C H17D 109.3 . . ?
H17C C17C H17D 108 . . ?
N3B C18B H18A 109.5 . . ?
N3B C18B H18B 109.5 . . ?
N3B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
N6 C18C H18D 93(4) . 2 ?
N6 C18C H18D 113.6(18) . . ?
N6 C18C C18C 105(2) . 2 ?
N6 C18C H18E 113.2(18) . . ?
N6 C18C H18F 113.7(18) . . ?
H18D C18C H18D 53(10) . 2 ?
H18D C18C H18E 105(2) . . ?
H18D C18C H18F 105(2) . . ?
C18C C18C H18D 26(7) 2 2 ?
C18C C18C H18D 27(10) 2 . ?
C18C C18C H18E 87(10) 2 . ?
C18C C18C H18F 130(8) 2 . ?
H18E C18C H18D 69(10) . 2 ?
H18E C18C H18F 105(2) . . ?
H18F C18C H18D 152(7) . 2 ?
N3B C19B H19A 109.5 . . ?
N3B C19B H19B 109.5 . . ?
N3B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
N6 C19C H19D 109.5 . . ?
N6 C19C H19E 109.5 . . ?
N6 C19C H19F 109.5 . . ?
H19D C19C H19E 109.5 . . ?
H19D C19C H19F 109.5 . . ?
H19E C19C H19F 109.5 . . ?
C21B C20B C4B 118.7(7) . . ?
C25B C20B C4B 121.3(5) . . ?
C25B C20B C21B 119.9(6) . . ?
C20B C21B H21B 121 . . ?
C20B C21B C22B 118.0(8) . . ?
C22B C21B H21B 121 . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B C21B 121.5(7) . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B H23B 119.7 . . ?
C22B C23B C24B 120.5(7) . . ?
C24B C23B H23B 119.7 . . ?
C23B C24B H24B 120.3 . . ?
C23B C24B C25B 119.3(8) . . ?
C25B C24B H24B 120.3 . . ?
C20B C25B C24B 120.6(6) . . ?
C20B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?

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 C8A C9A C10A 178.3(5) . . . . ?
Br2A C14A C15A C16A 175.7(5) . . . . ?
O1A C1A C2A N2A 1.8(8) . . . . ?
O1A C1A C2A C3A -174.1(6) . . . . ?
N1A C1A C2A N2A 177.1(5) . . . . ?
N1A C1A C2A C3A 1.2(6) . . . . ?
N1A C4A C20A C21A 148.5(5) . . . . ?
N1A C4A C20A C25A -32.6(7) . . . . ?
N1A C5A C6A C7A 178.1(6) . . . . ?
N1A C5A C10A C9A -178.6(6) . . . . ?
N2A C2A C3A C4A -178.9(6) . . . . ?
N2A C2A C3A C17A -2.3(12) . . . . ?
N2A C11A C12A C13A 176.2(6) . . . . ?
N2A C11A C16A C15A -178.5(6) . . . . ?
C1A N1A C4A C3A -4.8(6) . . . . ?
C1A N1A C4A C20A 117.0(5) . . . . ?
C1A N1A C5A C6A 143.3(6) . . . . ?
C1A N1A C5A C10A -37.5(8) . . . . ?
C1A C2A C3A C4A -4.2(7) . . . . ?
C1A C2A C3A C17A 172.5(6) . . . . ?
C2A N2A C11A C12A 175.0(6) . . . . ?
C2A N2A C11A C16A -5.2(10) . . . . ?
C2A C3A C4A N1A 5.4(6) . . . . ?
C2A C3A C4A C20A -116.0(6) . . . . ?
C2A C3A C17A N3A -129.2(7) . . . . ?
C3A C4A C20A C21A -95.6(6) . . . . ?
C3A C4A C20A C25A 83.3(7) . . . . ?
C4A N1A C1A O1A 177.8(5) . . . . ?
C4A N1A C1A C2A 2.5(6) . . . . ?
C4A N1A C5A C6A -39.8(8) . . . . ?
C4A N1A C5A C10A 139.4(6) . . . . ?
C4A C3A C17A N3A 47.2(7) . . . . ?
C4A C20A C21A C22A 178.2(5) . . . . ?
C4A C20A C25A C24A -179.0(5) . . . . ?
C5A N1A C1A O1A -5.0(9) . . . . ?
C5A N1A C1A C2A 179.7(5) . . . . ?
C5A N1A C4A C3A 177.9(5) . . . . ?
C5A N1A C4A C20A -60.3(7) . . . . ?
C5A C6A C7A C8A -0.2(12) . . . . ?
C6A C5A C10A C9A 0.6(10) . . . . ?
C6A C7A C8A Br1A -178.8(6) . . . . ?
C6A C7A C8A C9A 2.0(11) . . . . ?
C7A C8A C9A C10A -2.5(10) . . . . ?
C8A C9A C10A C5A 1.2(10) . . . . ?
C10A C5A C6A C7A -1.1(11) . . . . ?
C11A N2A C2A C1A 146.7(6) . . . . ?
C11A N2A C2A C3A -38.8(11) . . . . ?
C11A C12A C13A C14A 2.9(11) . . . . ?
C12A C11A C16A C15A 1.2(10) . . . . ?
C12A C13A C14A Br2A -177.9(5) . . . . ?
C12A C13A C14A C15A 0.1(11) . . . . ?
C13A C14A C15A C16A -2.3(11) . . . . ?
C14A C15A C16A C11A 1.6(10) . . . . ?
C16A C11A C12A C13A -3.5(10) . . . . ?
C17A C3A C4A N1A -171.8(5) . . . . ?
C17A C3A C4A C20A 66.8(7) . . . . ?
C18A N3A C17A C3A 74.1(6) . . . . ?
C19A N3A C17A C3A -161.7(5) . . . . ?
C20A C21A C22A C23A 1.1(10) . . . . ?
C21A C20A C25A C24A -0.2(8) . . . . ?
C21A C22A C23A C24A -0.7(11) . . . . ?
C22A C23A C24A C25A -0.2(10) . . . . ?
C23A C24A C25A C20A 0.6(9) . . . . ?
C25A C20A C21A C22A -0.7(8) . . . . ?
Br1B C8B C9B C10B 176.0(6) . . . . ?
Br2B C14B C15B C16B -179.2(8) . . . . ?
Br2B C14B C15C C16C 179(2) . . . . ?
O1B C1B C2B N2B 4.2(10) . . . . ?
O1B C1B C2B C3B -175.5(6) . . . . ?
N1B C1B C2B N2B -178.1(5) . . . . ?
N1B C1B C2B C3B 2.2(8) . . . . ?
N1B C4B C20B C21B 143.2(5) . . . . ?
N1B C4B C20B C25B -40.1(7) . . . . ?
N1B C5B C6B C7B 177.7(6) . . . . ?
N1B C5B C10B C9B -178.5(6) . . . . ?
N2B C2B C3B C4B 179.1(7) . . . . ?
N2B C2B C3B C17B -7.8(16) . . . . ?
N2B C2B C3B C17C 20(3) . . . . ?
N2B C11B C12B C13B 177.7(7) . . . . ?
N2B C11B C12C C13C -172(2) . . . . ?
N2B C11B C16B C15B -178.6(9) . . . . ?
N2B C11B C16C C15C 179(2) . . . . ?
C1B N1B C4B C3B 1.6(7) . . . . ?
C1B N1B C4B C20B 123.3(5) . . . . ?
C1B N1B C5B C6B 154.8(6) . . . . ?
C1B N1B C5B C10B -26.4(9) . . . . ?
C1B C2B C3B C4B -1.2(8) . . . . ?
C1B C2B C3B C17B 171.9(10) . . . . ?
C1B C2B C3B C17C -161(2) . . . . ?
C2B N2B C11B C12B 122.7(8) . . . . ?
C2B N2B C11B C12C 176.7(18) . . . . ?
C2B N2B C11B C16B -58.4(11) . . . . ?
C2B N2B C11B C16C -23.8(15) . . . . ?
C2B C3B C4B N1B -0.2(8) . . . . ?
C2B C3B C4B C20B -122.0(6) . . . . ?
C2B C3B C17B N3B -129.2(12) . . . . ?
C2B C3B C17C N6 -147(2) . . . . ?
C3B C4B C20B C21B -101.0(7) . . . . ?
C3B C4B C20B C25B 75.7(7) . . . . ?
C4B N1B C1B O1B 175.4(6) . . . . ?
C4B N1B C1B C2B -2.3(7) . . . . ?
C4B N1B C5B C6B -23.2(9) . . . . ?
C4B N1B C5B C10B 155.6(6) . . . . ?
C4B C3B C17B N3B 43.4(15) . . . . ?
C4B C3B C17C N6 55(4) . . . . ?
C4B C20B C21B C22B 175.7(6) . . . . ?
C4B C20B C25B C24B -175.6(5) . . . . ?
C5B N1B C1B O1B -2.8(10) . . . . ?
C5B N1B C1B C2B 179.5(5) . . . . ?
C5B N1B C4B C3B 179.8(5) . . . . ?
C5B N1B C4B C20B -58.4(8) . . . . ?
C5B C6B C7B C8B 1.3(10) . . . . ?
C6B C5B C10B C9B 0.3(10) . . . . ?
C6B C7B C8B Br1B -176.9(5) . . . . ?
C6B C7B C8B C9B -0.6(11) . . . . ?
C7B C8B C9B C10B -0.2(12) . . . . ?
C8B C9B C10B C5B 0.4(11) . . . . ?
C10B C5B C6B C7B -1.2(9) . . . . ?
C11B N2B C2B C1B -178.3(6) . . . . ?
C11B N2B C2B C3B 1.3(13) . . . . ?
C11B C12B C13B C14B 2.3(13) . . . . ?
C11B C12C C13C C14B -16(4) . . . . ?
C12B C11B C16B C15B 0.3(14) . . . . ?
C12B C13B C14B Br2B 178.3(7) . . . . ?
C12B C13B C14B C15B -2.6(13) . . . . ?
C12C C11B C16C C15C -20(3) . . . . ?
C12C C13C C14B Br2B -173(2) . . . . ?
C12C C13C C14B C15C -4(4) . . . . ?
C13B C14B C15B C16B 1.8(14) . . . . ?
C13C C14B C15C C16C 10(4) . . . . ?
C14B C15B C16B C11B -0.6(16) . . . . ?
C14B C15C C16C C11B 2(4) . . . . ?
C16B C11B C12B C13B -1.2(13) . . . . ?
C16C C11B C12C C13C 27(4) . . . . ?
C17B C3B C4B N1B -174.3(8) . . . . ?
C17B C3B C4B C20B 63.9(10) . . . . ?
C17C N6 C18C C18C 2(4) . . . 2 ?
C17C C3B C4B N1B 161.8(18) . . . . ?
C17C C3B C4B C20B 39.9(19) . . . . ?
C18B N3B C17B C3B -164.8(11) . . . . ?
C18C N6 C17C C3B -162(3) . . . . ?
C19B N3B C17B C3B 75.3(17) . . . . ?
C19C N6 C17C C3B 84(3) . . . . ?
C19C N6 C18C C18C 106(4) . . . 2 ?
C20B C21B C22B C23B 0.2(11) . . . . ?
C21B C20B C25B C24B 1.1(9) . . . . ?
C21B C22B C23B C24B 0.6(12) . . . . ?
C22B C23B C24B C25B -0.6(11) . . . . ?
C23B C24B C25B C20B -0.3(9) . . . . ?
C25B C20B C21B C22B -1.1(9) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_b20220253_al649et2odducu
_database_code_depnum_ccdc_archive 'CCDC 2257535'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices'
;Universidad el Pais Vasco
Spain
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;

_audit_creation_date             2023-01-23T17:13:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H32 Cl4 N4 O2'
_chemical_formula_sum            'C46 H32 Cl4 N4 O2'
_chemical_formula_weight         814.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4973(4)
_cell_length_b                   13.4524(4)
_cell_length_c                   23.6777(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.817(3)
_cell_angle_gamma                90
_cell_volume                     3896.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170.01(10)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      3.595
_cell_measurement_theta_max      73.35

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.053
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -1 6 0.0376
1 -9 -1 0.068
-7 1 -6 0.072
0 9 1 0.0198
6 -1 -12 0.0452
-1 7 -9 0.0541
-6 1 12 0.0081
0 -3 5 0.0502


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.860

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      170.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0619624
_diffrn_orient_matrix_ub_12      0.0172815
_diffrn_orient_matrix_ub_13      -0.0490662
_diffrn_orient_matrix_ub_21      0.0833362
_diffrn_orient_matrix_ub_22      0.0658891
_diffrn_orient_matrix_ub_23      0.0403141
_diffrn_orient_matrix_ub_31      0.0712721
_diffrn_orient_matrix_ub_32      -0.0920963
_diffrn_orient_matrix_ub_33      0.0195639
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.1752
_diffrn_reflns_number            49188
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.613
_diffrn_reflns_theta_max         68.993
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7243
_reflns_number_gt                5087
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -25.00   0.50    4.50    --  -36.99  48.00 151.00   78
  2  ω   -117.00 -47.00   0.50    4.50    --  -36.99 -48.00   3.00  140
  3  ω    -23.00   3.00   0.50    4.50    --  -36.99  48.00 151.00   52
  4  ω    -10.00  15.00   0.50    4.50    --   36.99 -48.00   3.00   50
  5  ω     31.00 147.00   0.50   18.00    --  111.20 -48.00   3.00  232
  6  ω    117.00 178.00   0.50   18.00    --  111.20  48.00 151.00  122
  7  ω    -57.00 -17.00   0.50    4.50    --  -36.99 -57.00-120.00   80
  8  ω   -120.00   0.00   0.50    4.50    --  -36.99 -38.00-180.00  240
  9  ω   -114.00 -73.00   0.50    4.50    --  -36.99 -57.00-120.00   82
 10  ω   -120.00 -28.00   0.50    4.50    --  -36.99 -38.00 -90.00  184
 11  ω     61.00 125.00   0.50    4.50    --   36.99-178.00  90.00  128
 12  ω     63.00 121.00   0.50    4.50    --   36.99 178.00-180.00  116
 13  ω     82.00 107.00   0.50    4.50    --   36.99-178.00-120.00   50
 14  ω     63.00 118.00   0.50    4.50    --   36.99 178.00  60.00  110
 15  ω     65.00 125.00   0.50    4.50    --   36.99-178.00 -60.00  120
 16  ω     70.00 125.00   0.50    4.50    --   36.99 178.00-150.00  110
 17  ω     46.00 105.00   0.50    4.50    --   36.99  48.00 151.00  118
 18  ω    140.00 177.00   0.50   18.00    --  111.20  61.00 -60.00   74
 19  ω     69.00  95.00   0.50   18.00    --  111.20-112.00-180.00   52
 20  ω     78.00 103.00   0.50   18.00    --  111.20  64.00 -97.07   50
 21  ω    119.00 158.00   0.50   18.00    --  111.20  48.00-142.05   78
 22  ω     59.00  88.00   0.50   18.00    --  111.20  30.00 -60.00   58
 23  ω     76.00 101.00   0.50   18.00    --  111.20  48.00-142.05   50
 24  ω     61.00  87.00   0.50   18.00    --  111.20  30.00 -90.00   52
 25  ω    152.00 178.00   0.50   18.00    --  111.20 112.00-180.00   52
 26  ω     29.00 107.00   0.50   18.00    --  111.20-112.00  60.00  156
 27  ω     73.00  98.00   0.50   18.00    --  111.20  77.00 -90.00   50
 28  ω     78.00 103.00   0.50   18.00    --  111.20  45.00-150.00   50
 29  ω     76.00 102.00   0.50   18.00    --  111.20  42.00-129.43   52
 30  ω     34.00  98.00   0.50   18.00    --  111.20 -95.00   0.00  128
 31  ω     75.00 100.00   0.50   18.00    --  111.20  73.00 -93.67   50
 32  ω     79.00 108.00   0.50   18.00    --  111.20  61.00 -60.00   58
 33  ω    112.00 178.00   0.50   18.00    --  111.20  45.00  90.00  132
 34  ω     29.00  56.00   0.50   18.00    --  111.20 -95.00 -90.00   54
 35  ω    106.00 178.00   0.50   18.00    --  111.20  30.00 -30.00  144
 36  ω     63.00 143.00   0.50   18.00    --  111.20 178.00 -60.00  160
 37  ω     77.00 102.00   0.50   18.00    --  111.20  66.00-135.24   50
 38  ω    112.00 159.00   0.50   18.00    --  111.20  45.00-120.00   94
 39  ω     60.00  88.00   0.50   18.00    --  111.20  30.00 -30.00   56
 40  ω     77.00 107.00   0.50   18.00    --  111.20  45.00-120.00   60
 41  ω    126.00 151.00   0.50   18.00    --  111.20  24.00  20.01   50
 42  ω     79.00 159.00   0.50   18.00    --  111.20  53.00-102.85  160
 43  ω     77.00 140.00   0.50   18.00    --  111.20  40.00 -71.25  126
 44  ω     73.00  98.00   0.50   18.00    --  111.20  77.00-150.00   50
 45  ω     32.00  60.00   0.50   18.00    --  111.20  22.00 -52.68   56
 46  ω     59.00  85.00   0.50   18.00    --  111.20  30.00   0.00   52
 47  ω    106.00 177.00   0.50   18.00    --  111.20 112.00  30.00  142
 48  ω     45.00  94.00   0.50   18.00    --  111.20  24.00  20.01   98
 49  ω     79.00 105.00   0.50   18.00    --  111.20  61.00-120.00   52
 50  ω     81.00 107.00   0.50   18.00    --  111.20  61.00 -90.00   52
 51  ω     77.00 103.00   0.50   18.00    --  111.20  45.00 -60.00   52
 52  ω     78.00 103.00   0.50   18.00    --  111.20  50.00 -63.12   50
 53  ω     73.00  98.00   0.50   18.00    --  111.20  77.00-120.00   50
 54  ω    153.00 178.00   0.50   18.00    --  111.20  30.00 -90.00   50
 55  ω     54.00  80.00   0.50   18.00    --  111.20-112.00 -30.00   52
 56  ω   -114.00 -88.00   0.50    4.50    --  -36.99-178.00 120.00   52
 57  ω    -66.00 -41.00   0.50    4.50    --  -36.99-178.00 120.00   50
 58  ω     75.00 101.00   0.50    4.50    --   36.99 178.00  90.00   52
 59  ω     73.00 105.00   0.50   18.00    --  111.20-112.00   0.00   64
 60  ω     33.00  59.00   0.50   18.00    --  111.20 -95.00  60.00   52
 61  ω     77.00 103.00   0.50   18.00    --  111.20 -95.00-120.00   52
 62  ω     64.00 108.00   0.50   18.00    --  111.20-112.00-120.00   88
 63  ω     61.00 101.00   0.50   18.00    --  111.20 -95.00 120.00   80
 64  ω     29.00  55.00   0.50   18.00    --  111.20 -95.00-180.00   52
 65  ω     32.00  58.00   0.50   18.00    --  111.20-112.00  30.00   52
 66  ω     83.00 108.00   0.50   18.00    --  111.20-112.00  30.00   50
 67  ω     78.00 108.00   0.50   18.00    --  111.20-112.00 120.00   60
 68  ω     34.00  60.00   0.50   18.00    --  111.20-112.00   0.00   52
 69  ω     43.00  69.00   0.50   18.00    --  111.20 -61.00 150.00   52
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 shelx_SHELXL_version_number            2018/3
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+0.1208P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7243
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.99
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 '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_
_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 0.97153(10) -0.00683(10) 0.60338(5) 0.0726(4) Uani 1 1 d . . . . .
Cl2 Cl 0.70832(10) 0.79831(8) 0.39447(7) 0.0823(5) Uani 1 1 d . . . . .
Cl3 Cl 0.10729(8) 0.91839(6) 0.16571(4) 0.0479(2) Uani 1 1 d . . . . .
Cl4 Cl 0.03744(8) 0.35430(7) 0.58432(4) 0.0504(2) Uani 1 1 d . . . . .
O1 O 0.62956(19) 0.36650(17) 0.47922(10) 0.0405(5) Uani 1 1 d . . . . .
O2 O 0.1951(2) 0.59297(17) 0.36309(10) 0.0389(5) Uani 1 1 d . . . . .
N1 N 0.6513(2) 0.21807(18) 0.43124(11) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.46343(19) 0.41564(18) 0.37349(11) 0.0278(5) Uani 1 1 d . . . . .
N3 N 0.2303(2) 0.42416(18) 0.37932(11) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.3141(2) 0.54529(18) 0.26498(11) 0.0297(5) Uani 1 1 d . . . . .
C1 C 0.6080(2) 0.3121(2) 0.43730(13) 0.0291(6) Uani 1 1 d . . . . .
C2 C 0.5305(2) 0.3313(2) 0.38235(13) 0.0266(6) Uani 1 1 d . . . . .
C3 C 0.3676(2) 0.3993(2) 0.32549(13) 0.0268(6) Uani 1 1 d . . . . .
C4 C 0.3083(2) 0.4974(2) 0.31019(13) 0.0280(6) Uani 1 1 d . . . . .
C5 C 0.2372(2) 0.5149(2) 0.35365(13) 0.0298(6) Uani 1 1 d . . . . .
C6 C 0.2805(2) 0.3425(2) 0.35246(13) 0.0281(6) Uani 1 1 d . . . . .
H6 H 0.319246 0.297047 0.383402 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4005(2) 0.3488(2) 0.27349(13) 0.0303(6) Uani 1 1 d . . . . .
H7A H 0.33464 0.340002 0.242593 0.036 Uiso 1 1 calc R . . . .
H7B H 0.451832 0.392565 0.258381 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4545(2) 0.2476(2) 0.28867(13) 0.0300(6) Uani 1 1 d . . . . .
H8A H 0.397782 0.196108 0.28844 0.036 Uiso 1 1 calc R . . . .
H8B H 0.498079 0.229038 0.259772 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5262(2) 0.2538(2) 0.34665(13) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.5988(2) 0.1722(2) 0.37626(13) 0.0278(6) Uani 1 1 d . . . . .
H10 H 0.655057 0.154719 0.353345 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7310(2) 0.1684(2) 0.47211(14) 0.0321(6) Uani 1 1 d . . . . .
C12 C 0.7685(3) 0.0749(3) 0.45808(15) 0.0383(7) Uani 1 1 d . . . . .
H12 H 0.742209 0.047978 0.420724 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8432(3) 0.0215(3) 0.49790(18) 0.0481(9) Uani 1 1 d . . . . .
H13 H 0.867366 -0.042057 0.488256 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8823(3) 0.0619(3) 0.55189(18) 0.0485(9) Uani 1 1 d . . . . .
C15 C 0.8491(3) 0.1548(3) 0.56598(17) 0.0472(9) Uani 1 1 d . . . . .
H15 H 0.877791 0.182393 0.602914 0.057 Uiso 1 1 calc R . . . .
C16 C 0.7736(3) 0.2079(2) 0.52603(15) 0.0394(7) Uani 1 1 d . . . . .
H16 H 0.750975 0.271979 0.535796 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5216(2) 0.5092(2) 0.37710(14) 0.0307(6) Uani 1 1 d . . . . .
C18 C 0.6050(3) 0.5250(3) 0.34794(16) 0.0408(8) Uani 1 1 d . . . . .
H18 H 0.623151 0.473823 0.323927 0.049 Uiso 1 1 calc R . . . .
C19 C 0.6632(3) 0.6138(3) 0.35266(19) 0.0518(9) Uani 1 1 d . . . . .
H19 H 0.720587 0.623571 0.332403 0.062 Uiso 1 1 calc R . . . .
C20 C 0.6355(3) 0.6863(3) 0.3872(2) 0.0531(10) Uani 1 1 d . . . . .
C21 C 0.5529(4) 0.6732(3) 0.4172(2) 0.0594(12) Uani 1 1 d . . . . .
H21 H 0.535211 0.725177 0.440875 0.071 Uiso 1 1 calc R . . . .
C22 C 0.4948(3) 0.5834(2) 0.41271(16) 0.0432(8) Uani 1 1 d . . . . .
H22 H 0.438385 0.573375 0.433576 0.052 Uiso 1 1 calc R . . . .
C23 C 0.2554(2) 0.6341(2) 0.24712(13) 0.0283(6) Uani 1 1 d . . . . .
C24 C 0.2820(3) 0.7246(2) 0.27508(15) 0.0378(7) Uani 1 1 d . . . . .
H24 H 0.331938 0.726731 0.311195 0.045 Uiso 1 1 calc R . . . .
C25 C 0.2352(3) 0.8119(2) 0.24986(15) 0.0402(7) Uani 1 1 d . . . . .
H25 H 0.253248 0.873976 0.268541 0.048 Uiso 1 1 calc R . . . .
C26 C 0.1622(3) 0.8079(2) 0.19753(15) 0.0359(7) Uani 1 1 d . . . . .
C27 C 0.1335(3) 0.7189(2) 0.16956(15) 0.0361(7) Uani 1 1 d . . . . .
H27 H 0.081996 0.717011 0.133983 0.043 Uiso 1 1 calc R . . . .
C28 C 0.1815(2) 0.6323(2) 0.19449(14) 0.0332(6) Uani 1 1 d . . . . .
H28 H 0.163602 0.570594 0.175328 0.04 Uiso 1 1 calc R . . . .
C29 C 0.1811(2) 0.4076(2) 0.42775(13) 0.0284(6) Uani 1 1 d . . . . .
C30 C 0.1850(3) 0.4804(2) 0.46878(15) 0.0400(8) Uani 1 1 d . . . . .
H30 H 0.218069 0.542561 0.463955 0.048 Uiso 1 1 calc R . . . .
C31 C 0.1412(3) 0.4640(3) 0.51711(15) 0.0428(8) Uani 1 1 d . . . . .
H31 H 0.144673 0.514253 0.545628 0.051 Uiso 1 1 calc R . . . .
C32 C 0.0924(3) 0.3740(2) 0.52338(14) 0.0349(7) Uani 1 1 d . . . . .
C33 C 0.0884(3) 0.2996(2) 0.48294(15) 0.0399(7) Uani 1 1 d . . . . .
H33 H 0.054993 0.237615 0.487918 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1332(3) 0.3160(2) 0.43524(14) 0.0366(7) Uani 1 1 d . . . . .
H34 H 0.131611 0.264945 0.407371 0.044 Uiso 1 1 calc R . . . .
C35 C 0.1981(2) 0.2830(2) 0.30992(14) 0.0316(6) Uani 1 1 d . . . . .
C36 C 0.1203(3) 0.3290(3) 0.26782(15) 0.0430(8) Uani 1 1 d . . . . .
H36 H 0.116862 0.399475 0.26553 0.052 Uiso 1 1 calc R . . . .
C37 C 0.0469(3) 0.2712(4) 0.22884(17) 0.0552(10) Uani 1 1 d . . . . .
H37 H -0.005783 0.302881 0.199826 0.066 Uiso 1 1 calc R . . . .
C38 C 0.0499(3) 0.1689(4) 0.23178(18) 0.0593(12) Uani 1 1 d . . . . .
H38 H -0.000598 0.130311 0.205125 0.071 Uiso 1 1 calc R . . . .
C39 C 0.1267(4) 0.1232(3) 0.27380(18) 0.0523(10) Uani 1 1 d . . . . .
H39 H 0.129393 0.052673 0.276027 0.063 Uiso 1 1 calc R . . . .
C40 C 0.2003(3) 0.1795(3) 0.31292(16) 0.0411(8) Uani 1 1 d . . . . .
H40 H 0.25256 0.14732 0.341932 0.049 Uiso 1 1 calc R . . . .
C41 C 0.5301(2) 0.0812(2) 0.38323(13) 0.0278(6) Uani 1 1 d . . . . .
C42 C 0.4678(3) 0.0760(2) 0.42542(14) 0.0368(7) Uani 1 1 d . . . . .
H42 H 0.470578 0.128466 0.452518 0.044 Uiso 1 1 calc R . . . .
C43 C 0.4016(3) -0.0056(3) 0.42804(16) 0.0414(8) Uani 1 1 d . . . . .
H43 H 0.35856 -0.008631 0.456753 0.05 Uiso 1 1 calc R . . . .
C44 C 0.3976(3) -0.0829(3) 0.38906(17) 0.0459(8) Uani 1 1 d . . . . .
H44 H 0.352683 -0.139196 0.391164 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4593(3) -0.0775(3) 0.34726(18) 0.0488(9) Uani 1 1 d . . . . .
H45 H 0.456161 -0.13006 0.320151 0.059 Uiso 1 1 calc R . . . .
C46 C 0.5262(3) 0.0040(2) 0.34431(15) 0.0376(7) Uani 1 1 d . . . . .
H46 H 0.569293 0.006658 0.315606 0.045 Uiso 1 1 calc R . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C14 1.740(4) . ?
Cl2 C20 1.751(4) . ?
Cl3 C26 1.743(3) . ?
Cl4 C32 1.741(3) . ?
O1 C1 1.218(4) . ?
O2 C5 1.216(4) . ?
N1 C1 1.395(4) . ?
N1 C10 1.468(4) . ?
N1 C11 1.407(4) . ?
N2 C2 1.401(3) . ?
N2 C3 1.489(4) . ?
N2 C17 1.447(4) . ?
N3 C5 1.374(4) . ?
N3 C6 1.473(4) . ?
N3 C29 1.425(4) . ?
N4 C4 1.264(4) . ?
N4 C23 1.420(4) . ?
C1 C2 1.477(4) . ?
C2 C9 1.337(4) . ?
C3 C4 1.521(4) . ?
C3 C6 1.568(4) . ?
C3 C7 1.534(4) . ?
C4 C5 1.509(4) . ?
C6 H6 1 . ?
C6 C35 1.514(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C7 C8 1.529(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C8 C9 1.480(4) . ?
C9 C10 1.503(4) . ?
C10 H10 1 . ?
C10 C41 1.524(4) . ?
C11 C12 1.405(5) . ?
C11 C16 1.385(5) . ?
C12 H12 0.95 . ?
C12 C13 1.384(5) . ?
C13 H13 0.95 . ?
C13 C14 1.383(6) . ?
C14 C15 1.379(6) . ?
C15 H15 0.95 . ?
C15 C16 1.390(5) . ?
C16 H16 0.95 . ?
C17 C18 1.379(5) . ?
C17 C22 1.391(4) . ?
C18 H18 0.95 . ?
C18 C19 1.391(5) . ?
C19 H19 0.95 . ?
C19 C20 1.363(6) . ?
C20 C21 1.378(7) . ?
C21 H21 0.95 . ?
C21 C22 1.403(5) . ?
C22 H22 0.95 . ?
C23 C24 1.393(4) . ?
C23 C28 1.391(4) . ?
C24 H24 0.95 . ?
C24 C25 1.391(4) . ?
C25 H25 0.95 . ?
C25 C26 1.381(5) . ?
C26 C27 1.380(5) . ?
C27 H27 0.95 . ?
C27 C28 1.386(4) . ?
C28 H28 0.95 . ?
C29 C30 1.373(4) . ?
C29 C34 1.397(4) . ?
C30 H30 0.95 . ?
C30 C31 1.384(5) . ?
C31 H31 0.95 . ?
C31 C32 1.378(5) . ?
C32 C33 1.379(5) . ?
C33 H33 0.95 . ?
C33 C34 1.378(5) . ?
C34 H34 0.95 . ?
C35 C36 1.388(5) . ?
C35 C40 1.393(5) . ?
C36 H36 0.95 . ?
C36 C37 1.396(5) . ?
C37 H37 0.95 . ?
C37 C38 1.378(7) . ?
C38 H38 0.95 . ?
C38 C39 1.378(7) . ?
C39 H39 0.95 . ?
C39 C40 1.389(5) . ?
C40 H40 0.95 . ?
C41 C42 1.389(4) . ?
C41 C46 1.383(4) . ?
C42 H42 0.95 . ?
C42 C43 1.383(5) . ?
C43 H43 0.95 . ?
C43 C44 1.384(5) . ?
C44 H44 0.95 . ?
C44 C45 1.375(5) . ?
C45 H45 0.95 . ?
C45 C46 1.390(5) . ?
C46 H46 0.95 . ?

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
C1 N1 C10 111.1(2) . . ?
C1 N1 C11 126.5(3) . . ?
C11 N1 C10 122.4(3) . . ?
C2 N2 C3 111.0(2) . . ?
C2 N2 C17 114.7(2) . . ?
C17 N2 C3 119.3(2) . . ?
C5 N3 C6 113.6(2) . . ?
C5 N3 C29 124.8(2) . . ?
C29 N3 C6 121.6(2) . . ?
C4 N4 C23 124.4(3) . . ?
O1 C1 N1 127.1(3) . . ?
O1 C1 C2 127.5(3) . . ?
N1 C1 C2 105.4(2) . . ?
N2 C2 C1 122.6(3) . . ?
C9 C2 N2 126.3(3) . . ?
C9 C2 C1 110.8(3) . . ?
N2 C3 C4 109.3(2) . . ?
N2 C3 C6 106.1(2) . . ?
N2 C3 C7 111.8(2) . . ?
C4 C3 C6 100.1(2) . . ?
C4 C3 C7 113.0(2) . . ?
C7 C3 C6 115.7(2) . . ?
N4 C4 C3 122.3(3) . . ?
N4 C4 C5 129.9(3) . . ?
C5 C4 C3 107.4(2) . . ?
O2 C5 N3 128.1(3) . . ?
O2 C5 C4 126.6(3) . . ?
N3 C5 C4 105.2(2) . . ?
N3 C6 C3 101.9(2) . . ?
N3 C6 H6 109 . . ?
N3 C6 C35 112.9(2) . . ?
C3 C6 H6 109 . . ?
C35 C6 C3 114.9(2) . . ?
C35 C6 H6 109 . . ?
C3 C7 H7A 109.1 . . ?
C3 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C3 112.6(2) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 108.8(2) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C2 C9 C8 124.7(3) . . ?
C2 C9 C10 109.4(3) . . ?
C8 C9 C10 125.8(3) . . ?
N1 C10 C9 103.0(2) . . ?
N1 C10 H10 110.1 . . ?
N1 C10 C41 113.6(2) . . ?
C9 C10 H10 110.1 . . ?
C9 C10 C41 109.7(2) . . ?
C41 C10 H10 110.1 . . ?
C12 C11 N1 119.1(3) . . ?
C16 C11 N1 122.4(3) . . ?
C16 C11 C12 118.5(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 Cl1 119.6(3) . . ?
C15 C14 Cl1 119.6(3) . . ?
C15 C14 C13 120.9(3) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 N2 121.8(3) . . ?
C18 C17 C22 119.5(3) . . ?
C22 C17 N2 118.6(3) . . ?
C17 C18 H18 119 . . ?
C17 C18 C19 121.9(4) . . ?
C19 C18 H18 119 . . ?
C18 C19 H19 121 . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 H19 121 . . ?
C19 C20 Cl2 118.9(4) . . ?
C19 C20 C21 121.8(4) . . ?
C21 C20 Cl2 119.3(3) . . ?
C20 C21 H21 120 . . ?
C20 C21 C22 120.1(4) . . ?
C22 C21 H21 120 . . ?
C17 C22 C21 118.6(4) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 N4 122.4(3) . . ?
C28 C23 N4 117.3(3) . . ?
C28 C23 C24 119.4(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 Cl3 118.9(3) . . ?
C27 C26 Cl3 119.5(3) . . ?
C27 C26 C25 121.6(3) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(3) . . ?
C28 C27 H27 120.7 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C30 C29 N3 120.0(3) . . ?
C30 C29 C34 119.5(3) . . ?
C34 C29 N3 120.4(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 Cl4 118.8(3) . . ?
C31 C32 C33 121.2(3) . . ?
C33 C32 Cl4 120.1(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C6 121.6(3) . . ?
C36 C35 C40 119.0(3) . . ?
C40 C35 C6 119.4(3) . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.5(4) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C10 122.1(3) . . ?
C46 C41 C10 118.3(3) . . ?
C46 C41 C42 119.5(3) . . ?
C41 C42 H42 120 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.9(3) . . ?
C41 C46 H46 120 . . ?
C45 C46 H46 120 . . ?

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
Cl1 C14 C15 C16 -176.7(3) . . . . ?
Cl2 C20 C21 C22 -178.9(3) . . . . ?
Cl3 C26 C27 C28 177.4(2) . . . . ?
Cl4 C32 C33 C34 -179.3(3) . . . . ?
O1 C1 C2 N2 -5.2(5) . . . . ?
O1 C1 C2 C9 -178.6(3) . . . . ?
N1 C1 C2 N2 174.6(3) . . . . ?
N1 C1 C2 C9 1.2(3) . . . . ?
N1 C10 C41 C42 37.7(4) . . . . ?
N1 C10 C41 C46 -145.4(3) . . . . ?
N1 C11 C12 C13 -177.2(3) . . . . ?
N1 C11 C16 C15 177.6(3) . . . . ?
N2 C2 C9 C8 5.3(5) . . . . ?
N2 C2 C9 C10 -170.7(3) . . . . ?
N2 C3 C4 N4 105.9(3) . . . . ?
N2 C3 C4 C5 -80.6(3) . . . . ?
N2 C3 C6 N3 80.9(2) . . . . ?
N2 C3 C6 C35 -156.7(2) . . . . ?
N2 C3 C7 C8 59.3(3) . . . . ?
N2 C17 C18 C19 -178.1(3) . . . . ?
N2 C17 C22 C21 178.6(3) . . . . ?
N3 C6 C35 C36 48.1(4) . . . . ?
N3 C6 C35 C40 -132.0(3) . . . . ?
N3 C29 C30 C31 -177.6(3) . . . . ?
N3 C29 C34 C33 178.3(3) . . . . ?
N4 C4 C5 O2 -23.1(5) . . . . ?
N4 C4 C5 N3 156.5(3) . . . . ?
N4 C23 C24 C25 168.5(3) . . . . ?
N4 C23 C28 C27 -169.9(3) . . . . ?
C1 N1 C10 C9 5.6(3) . . . . ?
C1 N1 C10 C41 -113.0(3) . . . . ?
C1 N1 C11 C12 -177.7(3) . . . . ?
C1 N1 C11 C16 2.6(5) . . . . ?
C1 C2 C9 C8 178.3(3) . . . . ?
C1 C2 C9 C10 2.3(3) . . . . ?
C2 N2 C3 C4 -170.0(2) . . . . ?
C2 N2 C3 C6 82.9(3) . . . . ?
C2 N2 C3 C7 -44.1(3) . . . . ?
C2 N2 C17 C18 48.7(4) . . . . ?
C2 N2 C17 C22 -128.9(3) . . . . ?
C2 C9 C10 N1 -4.7(3) . . . . ?
C2 C9 C10 C41 116.6(3) . . . . ?
C3 N2 C2 C1 -158.8(3) . . . . ?
C3 N2 C2 C9 13.5(4) . . . . ?
C3 N2 C17 C18 -86.5(4) . . . . ?
C3 N2 C17 C22 95.9(3) . . . . ?
C3 C4 C5 O2 164.0(3) . . . . ?
C3 C4 C5 N3 -16.4(3) . . . . ?
C3 C6 C35 C36 -68.2(4) . . . . ?
C3 C6 C35 C40 111.7(3) . . . . ?
C3 C7 C8 C9 -38.8(3) . . . . ?
C4 N4 C23 C24 72.4(4) . . . . ?
C4 N4 C23 C28 -118.3(3) . . . . ?
C4 C3 C6 N3 -32.7(3) . . . . ?
C4 C3 C6 C35 89.7(3) . . . . ?
C4 C3 C7 C8 -176.9(2) . . . . ?
C5 N3 C6 C3 25.9(3) . . . . ?
C5 N3 C6 C35 -97.9(3) . . . . ?
C5 N3 C29 C30 -32.2(5) . . . . ?
C5 N3 C29 C34 150.8(3) . . . . ?
C6 N3 C5 O2 172.9(3) . . . . ?
C6 N3 C5 C4 -6.7(3) . . . . ?
C6 N3 C29 C30 147.0(3) . . . . ?
C6 N3 C29 C34 -30.0(4) . . . . ?
C6 C3 C4 N4 -143.0(3) . . . . ?
C6 C3 C4 C5 30.6(3) . . . . ?
C6 C3 C7 C8 -62.3(3) . . . . ?
C6 C35 C36 C37 178.9(3) . . . . ?
C6 C35 C40 C39 -178.9(3) . . . . ?
C7 C3 C4 N4 -19.3(4) . . . . ?
C7 C3 C4 C5 154.3(2) . . . . ?
C7 C3 C6 N3 -154.5(2) . . . . ?
C7 C3 C6 C35 -32.1(3) . . . . ?
C7 C8 C9 C2 8.2(4) . . . . ?
C7 C8 C9 C10 -176.4(3) . . . . ?
C8 C9 C10 N1 179.3(3) . . . . ?
C8 C9 C10 C41 -59.4(4) . . . . ?
C9 C10 C41 C42 -77.0(4) . . . . ?
C9 C10 C41 C46 99.9(3) . . . . ?
C10 N1 C1 O1 175.4(3) . . . . ?
C10 N1 C1 C2 -4.4(3) . . . . ?
C10 N1 C11 C12 5.4(4) . . . . ?
C10 N1 C11 C16 -174.2(3) . . . . ?
C10 C41 C42 C43 176.2(3) . . . . ?
C10 C41 C46 C45 -176.2(3) . . . . ?
C11 N1 C1 O1 -1.7(5) . . . . ?
C11 N1 C1 C2 178.5(3) . . . . ?
C11 N1 C10 C9 -177.2(3) . . . . ?
C11 N1 C10 C41 64.3(3) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C12 C11 C16 C15 -2.1(5) . . . . ?
C12 C13 C14 Cl1 177.1(3) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
C16 C11 C12 C13 2.5(5) . . . . ?
C17 N2 C2 C1 62.4(4) . . . . ?
C17 N2 C2 C9 -125.4(3) . . . . ?
C17 N2 C3 C4 -33.3(3) . . . . ?
C17 N2 C3 C6 -140.4(3) . . . . ?
C17 N2 C3 C7 92.6(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C17 C22 C21 1.0(5) . . . . ?
C18 C19 C20 Cl2 179.4(3) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C17 -0.8(6) . . . . ?
C22 C17 C18 C19 -0.5(5) . . . . ?
C23 N4 C4 C3 176.2(3) . . . . ?
C23 N4 C4 C5 4.2(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C23 C28 C27 -0.3(5) . . . . ?
C24 C25 C26 Cl3 -178.3(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C27 C28 C23 1.2(5) . . . . ?
C28 C23 C24 C25 -0.5(5) . . . . ?
C29 N3 C5 O2 -7.8(5) . . . . ?
C29 N3 C5 C4 172.6(3) . . . . ?
C29 N3 C6 C3 -153.4(3) . . . . ?
C29 N3 C6 C35 82.8(3) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C30 C29 C34 C33 1.3(5) . . . . ?
C30 C31 C32 Cl4 -179.9(3) . . . . ?
C30 C31 C32 C33 1.2(6) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C32 C33 C34 C29 -0.7(5) . . . . ?
C34 C29 C30 C31 -0.5(5) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C35 C40 C39 0.9(5) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C40 C35 C36 C37 -1.0(5) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C41 C46 C45 0.8(5) . . . . ?
C42 C43 C44 C45 -0.6(6) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C44 C45 C46 C41 -0.8(6) . . . . ?
C46 C41 C42 C43 -0.6(5) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
